Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27192.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= 27194. 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 17-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7463 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3546 estimate D2E/DX2 ! ! R4 R(3,23) 1.3367 estimate D2E/DX2 ! ! R5 R(4,10) 1.4033 estimate D2E/DX2 ! ! R6 R(4,38) 0.9715 estimate D2E/DX2 ! ! R7 R(5,7) 1.3494 estimate D2E/DX2 ! ! R8 R(5,12) 1.4428 estimate D2E/DX2 ! ! R9 R(5,21) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.2925 estimate D2E/DX2 ! ! R11 R(6,18) 1.3744 estimate D2E/DX2 ! ! R12 R(7,25) 1.3209 estimate D2E/DX2 ! ! R13 R(8,21) 1.3175 estimate D2E/DX2 ! ! R14 R(8,25) 1.3509 estimate D2E/DX2 ! ! R15 R(9,31) 1.1588 estimate D2E/DX2 ! ! R16 R(10,11) 1.5544 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(10,13) 1.5265 estimate D2E/DX2 ! ! R19 R(11,14) 1.526 estimate D2E/DX2 ! ! R20 R(11,15) 1.4994 estimate D2E/DX2 ! ! R21 R(11,32) 1.0918 estimate D2E/DX2 ! ! R22 R(12,33) 1.0889 estimate D2E/DX2 ! ! R23 R(12,34) 1.0856 estimate D2E/DX2 ! ! R24 R(13,16) 1.3891 estimate D2E/DX2 ! ! R25 R(13,17) 1.3922 estimate D2E/DX2 ! ! R26 R(14,35) 1.0869 estimate D2E/DX2 ! ! R27 R(14,36) 1.0889 estimate D2E/DX2 ! ! R28 R(14,37) 1.0886 estimate D2E/DX2 ! ! R29 R(16,19) 1.38 estimate D2E/DX2 ! ! R30 R(17,20) 1.3874 estimate D2E/DX2 ! ! R31 R(17,39) 1.0798 estimate D2E/DX2 ! ! R32 R(18,22) 1.3683 estimate D2E/DX2 ! ! R33 R(18,24) 1.4664 estimate D2E/DX2 ! ! R34 R(19,23) 1.3836 estimate D2E/DX2 ! ! R35 R(19,40) 1.0788 estimate D2E/DX2 ! ! R36 R(20,23) 1.3825 estimate D2E/DX2 ! ! R37 R(20,41) 1.0796 estimate D2E/DX2 ! ! R38 R(21,42) 1.0773 estimate D2E/DX2 ! ! R39 R(22,43) 1.0761 estimate D2E/DX2 ! ! R40 R(24,26) 1.3976 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0768 estimate D2E/DX2 ! ! R43 R(26,28) 1.3813 estimate D2E/DX2 ! ! R44 R(26,45) 1.0814 estimate D2E/DX2 ! ! R45 R(27,29) 1.3821 estimate D2E/DX2 ! ! R46 R(27,46) 1.0802 estimate D2E/DX2 ! ! R47 R(28,30) 1.3981 estimate D2E/DX2 ! ! R48 R(28,47) 1.0805 estimate D2E/DX2 ! ! R49 R(29,30) 1.3971 estimate D2E/DX2 ! ! R50 R(29,48) 1.0806 estimate D2E/DX2 ! ! R51 R(30,31) 1.4279 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2125 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9053 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7709 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4965 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1701 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1088 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4193 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5211 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3127 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.6402 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.4962 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9275 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3644 estimate D2E/DX2 ! ! A14 A(12,10,13) 111.0243 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.949 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.3946 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2048 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0582 estimate D2E/DX2 ! ! A19 A(14,11,32) 110.0382 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.0843 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.6147 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.1141 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9476 estimate D2E/DX2 ! ! A24 A(10,12,33) 107.8534 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9462 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3298 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8778 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6528 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.4675 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3367 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6422 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2278 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0903 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8437 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.666 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8425 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.464 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6867 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.9317 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.2863 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7802 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0012 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6103 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3876 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5223 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6096 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8647 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2243 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1525 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6229 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5591 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7281 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7128 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5081 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5129 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.9789 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.3129 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8881 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7982 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5438 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4889 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9672 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9574 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1144 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9279 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0384 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.585 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.3757 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.173 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0287 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6716 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5208 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8073 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8912 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4979 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6103 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9922 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4258 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.582 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7209 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0248 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2542 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9296 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9763 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.2969 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8009 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2661 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4232 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9496 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -45.1392 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.887 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.2606 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0084 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6249 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.8668 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.5843 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 111.8018 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -129.7065 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.989 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3907 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.516 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.5818 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.325 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2379 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.8262 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0249 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.3373 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3376 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3299 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0916 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -178.8099 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4593 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8799 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.4346 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.5507 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.9949 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.4118 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4265 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 72.0279 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.4534 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.5613 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1069 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 74.578 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -44.678 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -164.9896 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.27 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.4741 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -47.8376 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.1261 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -166.382 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 73.3063 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -171.6176 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 8.8949 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 70.4697 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -109.0178 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -51.0047 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 129.5078 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6946 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.4765 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.695 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.0585 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.2296 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 60.5519 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.0659 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.763 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.4555 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.0594 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.937 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.447 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 52.5566 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2512 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.7524 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.779 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7291 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7135 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2216 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.5526 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1127 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0334 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.6319 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7394 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0428 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2398 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5424 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1217 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9669 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.7779 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.3107 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1985 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4593 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.4987 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1592 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.5959 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.5663 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 8.1294 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -171.7084 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9342 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.069 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2847 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.7122 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8931 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1037 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0201 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.983 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5096 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.1084 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3286 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0534 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.565 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2593 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2778 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8979 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1586 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8793 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2304 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4904 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0581 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.863 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8784 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0427 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0661 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9523 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6572 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2291 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.116 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.998 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9623 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0763 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 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55731599 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30280 -24.91794 -24.90747 -19.32240 -14.58125 Alpha occ. eigenvalues -- -14.51922 -14.48902 -14.48608 -14.48120 -10.41153 Alpha occ. eigenvalues -- -10.40777 -10.39603 -10.38522 -10.38382 -10.36547 Alpha occ. eigenvalues -- -10.36434 -10.35875 -10.35756 -10.35680 -10.34983 Alpha occ. eigenvalues -- -10.34277 -10.33942 -10.33613 -10.33503 -10.33238 Alpha occ. eigenvalues -- -10.32921 -10.32866 -10.32825 -10.32395 -10.32240 Alpha occ. eigenvalues -- -10.29948 -8.09028 -6.02697 -6.02356 -6.02097 Alpha occ. eigenvalues -- -1.27548 -1.27060 -1.12791 -1.07361 -1.00854 Alpha occ. eigenvalues -- -0.94693 -0.94195 -0.90903 -0.90704 -0.88316 Alpha occ. eigenvalues -- -0.85404 -0.83482 -0.82513 -0.79873 -0.79172 Alpha occ. eigenvalues -- -0.79106 -0.77140 -0.75374 -0.69787 -0.68060 Alpha occ. eigenvalues -- -0.66364 -0.66253 -0.66117 -0.64963 -0.63030 Alpha occ. eigenvalues -- -0.62326 -0.61078 -0.59023 -0.58147 -0.57004 Alpha occ. eigenvalues -- -0.56381 -0.55912 -0.54351 -0.53883 -0.52020 Alpha occ. eigenvalues -- -0.51741 -0.50795 -0.49955 -0.49467 -0.49256 Alpha occ. eigenvalues -- -0.48489 -0.47842 -0.47068 -0.46768 -0.46167 Alpha occ. eigenvalues -- -0.45572 -0.45488 -0.45269 -0.45008 -0.44242 Alpha occ. eigenvalues -- -0.43288 -0.42276 -0.42049 -0.41206 -0.40960 Alpha occ. eigenvalues -- -0.39550 -0.39346 -0.38827 -0.38479 -0.38211 Alpha occ. eigenvalues -- -0.38005 -0.37768 -0.37508 -0.37061 -0.36586 Alpha occ. eigenvalues -- -0.35243 -0.34636 -0.32174 -0.31379 -0.31180 Alpha occ. eigenvalues -- -0.30920 -0.29881 -0.29336 -0.28940 -0.28572 Alpha occ. eigenvalues -- -0.27848 -0.26517 -0.24295 Alpha virt. eigenvalues -- -0.05794 -0.02343 -0.01002 -0.00708 0.00086 Alpha virt. eigenvalues -- 0.00616 0.01970 0.04325 0.04599 0.05332 Alpha virt. eigenvalues -- 0.08985 0.09512 0.10683 0.11532 0.11704 Alpha virt. eigenvalues -- 0.13073 0.13341 0.13817 0.14539 0.15342 Alpha virt. eigenvalues -- 0.15506 0.15859 0.16049 0.16444 0.17324 Alpha virt. eigenvalues -- 0.17930 0.18031 0.18314 0.19215 0.19290 Alpha virt. eigenvalues -- 0.19694 0.20278 0.21184 0.21689 0.21994 Alpha virt. eigenvalues -- 0.22444 0.22907 0.23080 0.24454 0.25451 Alpha virt. eigenvalues -- 0.26104 0.26333 0.26798 0.27997 0.28407 Alpha virt. eigenvalues -- 0.29886 0.30798 0.31160 0.31473 0.33208 Alpha virt. eigenvalues -- 0.33784 0.34343 0.35139 0.36196 0.37687 Alpha virt. eigenvalues -- 0.38661 0.38967 0.39623 0.41064 0.41303 Alpha virt. eigenvalues -- 0.44351 0.44639 0.44829 0.46156 0.48947 Alpha virt. eigenvalues -- 0.49508 0.50605 0.50797 0.51449 0.52427 Alpha virt. eigenvalues -- 0.52590 0.52606 0.53201 0.53782 0.54584 Alpha virt. eigenvalues -- 0.54778 0.55403 0.55588 0.55911 0.56806 Alpha virt. eigenvalues -- 0.57066 0.57882 0.58283 0.58804 0.59025 Alpha virt. eigenvalues -- 0.59134 0.59624 0.60037 0.60379 0.60950 Alpha virt. eigenvalues -- 0.61681 0.61877 0.62629 0.62904 0.63804 Alpha virt. eigenvalues -- 0.64265 0.65326 0.65973 0.66251 0.66731 Alpha virt. eigenvalues -- 0.66777 0.67158 0.67206 0.67704 0.68651 Alpha virt. eigenvalues -- 0.69339 0.70731 0.71749 0.72273 0.73477 Alpha virt. eigenvalues -- 0.73589 0.74096 0.75116 0.76096 0.76417 Alpha virt. eigenvalues -- 0.77264 0.77892 0.78820 0.79233 0.79482 Alpha virt. eigenvalues -- 0.79786 0.79991 0.80565 0.81411 0.81628 Alpha virt. eigenvalues -- 0.82554 0.83001 0.83263 0.83902 0.84011 Alpha virt. eigenvalues -- 0.84515 0.84826 0.85263 0.86291 0.86956 Alpha virt. eigenvalues -- 0.87463 0.87737 0.88479 0.88772 0.89137 Alpha virt. eigenvalues -- 0.89427 0.90135 0.91070 0.91120 0.91670 Alpha virt. eigenvalues -- 0.92801 0.94214 0.94386 0.95610 0.96229 Alpha virt. eigenvalues -- 0.96438 0.97134 0.98295 0.98998 0.99776 Alpha virt. eigenvalues -- 1.00664 1.00786 1.01849 1.02379 1.02869 Alpha virt. eigenvalues -- 1.04550 1.05092 1.05900 1.07853 1.09467 Alpha virt. eigenvalues -- 1.10846 1.12210 1.13014 1.13967 1.15002 Alpha virt. eigenvalues -- 1.16088 1.16249 1.17625 1.17989 1.18670 Alpha virt. eigenvalues -- 1.19454 1.20486 1.21853 1.22516 1.23066 Alpha virt. eigenvalues -- 1.23845 1.24123 1.25332 1.25939 1.27086 Alpha virt. eigenvalues -- 1.28199 1.29666 1.30470 1.31373 1.31820 Alpha virt. eigenvalues -- 1.32451 1.33400 1.35070 1.35942 1.36450 Alpha virt. eigenvalues -- 1.37189 1.37502 1.37602 1.38134 1.38807 Alpha virt. eigenvalues -- 1.39172 1.39370 1.39773 1.40278 1.41728 Alpha virt. eigenvalues -- 1.43747 1.44039 1.44310 1.45435 1.46033 Alpha virt. eigenvalues -- 1.46924 1.48469 1.48989 1.50097 1.50477 Alpha virt. eigenvalues -- 1.51985 1.52406 1.53172 1.54307 1.54872 Alpha virt. eigenvalues -- 1.57580 1.59616 1.62030 1.62645 1.63159 Alpha virt. eigenvalues -- 1.64789 1.65889 1.67795 1.69159 1.70548 Alpha virt. eigenvalues -- 1.72693 1.73606 1.75097 1.75372 1.75522 Alpha virt. eigenvalues -- 1.76818 1.77126 1.77426 1.79064 1.79873 Alpha virt. eigenvalues -- 1.80521 1.80839 1.81611 1.81815 1.82614 Alpha virt. eigenvalues -- 1.83142 1.83435 1.85052 1.86014 1.86399 Alpha virt. eigenvalues -- 1.87691 1.88876 1.89439 1.90300 1.91769 Alpha virt. eigenvalues -- 1.91952 1.92932 1.93143 1.93384 1.93674 Alpha virt. eigenvalues -- 1.93802 1.94449 1.95844 1.96159 1.96733 Alpha virt. eigenvalues -- 1.97165 1.97962 1.98554 1.99324 2.00111 Alpha virt. eigenvalues -- 2.00848 2.01682 2.02320 2.04437 2.05401 Alpha virt. eigenvalues -- 2.05891 2.06169 2.06737 2.06965 2.08217 Alpha virt. eigenvalues -- 2.09469 2.10145 2.10574 2.11089 2.12013 Alpha virt. eigenvalues -- 2.12826 2.13141 2.15533 2.15564 2.16497 Alpha virt. eigenvalues -- 2.18815 2.19347 2.21282 2.22305 2.22855 Alpha virt. eigenvalues -- 2.24020 2.24746 2.24945 2.25746 2.26183 Alpha virt. eigenvalues -- 2.27045 2.27650 2.28070 2.28845 2.29095 Alpha virt. eigenvalues -- 2.29837 2.31200 2.31340 2.33205 2.33711 Alpha virt. eigenvalues -- 2.35423 2.35619 2.35814 2.37367 2.37921 Alpha virt. eigenvalues -- 2.39176 2.40076 2.40353 2.41063 2.41701 Alpha virt. eigenvalues -- 2.42203 2.44335 2.45150 2.45555 2.46648 Alpha virt. eigenvalues -- 2.47593 2.48763 2.49205 2.49754 2.50544 Alpha virt. eigenvalues -- 2.50960 2.52602 2.53559 2.53716 2.55467 Alpha virt. eigenvalues -- 2.56674 2.57221 2.57901 2.58123 2.58453 Alpha virt. eigenvalues -- 2.59064 2.59506 2.59910 2.61101 2.61757 Alpha virt. eigenvalues -- 2.62227 2.64076 2.64365 2.65427 2.66127 Alpha virt. eigenvalues -- 2.67181 2.68628 2.69068 2.69269 2.69661 Alpha virt. eigenvalues -- 2.72370 2.73066 2.74490 2.75681 2.76227 Alpha virt. eigenvalues -- 2.76764 2.78051 2.79287 2.79934 2.82220 Alpha virt. eigenvalues -- 2.83193 2.83451 2.84363 2.86449 2.88992 Alpha virt. eigenvalues -- 2.89640 2.91315 2.91797 2.93111 2.95055 Alpha virt. eigenvalues -- 2.97651 2.98335 3.01769 3.04770 3.05384 Alpha virt. eigenvalues -- 3.05976 3.06786 3.08994 3.10166 3.12483 Alpha virt. eigenvalues -- 3.13845 3.17876 3.19181 3.19238 3.19761 Alpha virt. eigenvalues -- 3.24264 3.25770 3.26454 3.30628 3.32091 Alpha virt. eigenvalues -- 3.35545 3.36122 3.38569 3.39972 3.45887 Alpha virt. eigenvalues -- 3.46484 3.47136 3.47785 3.50016 3.51980 Alpha virt. eigenvalues -- 3.53332 3.55912 3.57166 3.77855 3.81309 Alpha virt. eigenvalues -- 3.83382 3.95389 4.02442 4.05349 4.07672 Alpha virt. eigenvalues -- 4.08653 4.09540 4.13420 4.14255 4.15224 Alpha virt. eigenvalues -- 4.17245 4.18385 4.23149 4.27808 4.31931 Alpha virt. eigenvalues -- 4.35490 4.36638 4.41083 4.41384 4.42823 Alpha virt. eigenvalues -- 4.43698 4.48090 4.51744 4.60107 4.62785 Alpha virt. eigenvalues -- 4.63609 4.76070 4.85533 4.89944 5.33232 Alpha virt. eigenvalues -- 5.76355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346759 -0.000088 -0.000000 -0.000002 0.000070 -0.086526 2 F -0.000088 9.118342 -0.000001 0.000017 -0.002073 -0.000000 3 F -0.000000 -0.000001 9.088322 0.000000 -0.000000 -0.000000 4 O -0.000002 0.000017 0.000000 8.218557 -0.005192 0.003428 5 N 0.000070 -0.002073 -0.000000 -0.005192 6.750208 0.000020 6 N -0.086526 -0.000000 -0.000000 0.003428 0.000020 6.889156 7 N -0.000003 -0.000007 -0.000000 -0.013521 0.263265 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075852 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003319 -0.000035 0.000000 0.221276 -0.040409 -0.003671 11 C -0.062719 -0.004983 -0.000000 -0.063134 0.003856 -0.064548 12 C 0.002922 -0.000402 0.000000 -0.045519 0.241101 -0.004356 13 C -0.000254 -0.059441 0.000025 -0.056866 -0.012205 0.000052 14 C 0.003533 0.000078 -0.000000 -0.003963 -0.000094 -0.007520 15 C 0.298464 -0.000043 0.000000 -0.004471 0.000486 0.447475 16 C -0.000065 0.266275 0.003427 0.003452 -0.000303 -0.000002 17 C 0.000004 0.003067 0.003282 -0.008547 0.000476 0.000003 18 C -0.082201 -0.000000 -0.000000 0.000356 -0.000006 0.429681 19 C -0.000001 -0.038944 -0.038231 -0.000052 -0.000005 0.000000 20 C -0.000000 -0.000024 -0.041749 0.000992 0.000016 0.000000 21 C -0.000004 0.001116 0.000000 -0.000219 0.383114 -0.000000 22 C 0.318024 0.000000 0.000000 -0.000013 -0.000001 -0.112237 23 C -0.000000 0.002580 0.287885 -0.000017 0.000014 0.000000 24 C 0.003656 -0.000000 -0.000000 0.000024 -0.000000 -0.068155 25 C 0.000000 -0.000003 0.000000 0.000202 -0.106854 -0.000000 26 C 0.000244 0.000000 0.000000 0.000000 0.000000 0.005074 27 C 0.000155 -0.000000 0.000000 -0.000123 0.000000 -0.009641 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000870 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001226 0.010409 0.000000 0.003344 0.000016 0.004006 33 H -0.001838 0.000218 0.000000 -0.000602 -0.035551 0.002427 34 H 0.002795 0.009775 0.000000 0.003843 -0.030939 0.000244 35 H 0.000289 -0.000001 -0.000000 0.007960 -0.000002 0.008771 36 H -0.000177 0.000003 0.000000 -0.000616 -0.000001 0.000308 37 H 0.000941 0.000000 0.000000 0.000257 0.000001 -0.000310 38 H 0.000012 0.000002 0.000000 0.288492 -0.007036 -0.000001 39 H 0.000000 -0.000021 -0.000022 0.020549 0.000045 -0.000000 40 H 0.000000 -0.000737 -0.001772 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001099 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002738 -0.000000 0.000000 -0.043704 0.000000 43 H -0.029793 0.000000 -0.000000 -0.000000 0.000000 0.004387 44 H 0.000000 -0.000000 0.000000 0.000004 0.005316 0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000138 -0.000000 -0.000000 0.000528 -0.000000 0.018089 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 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003319 -0.062719 0.002922 2 F -0.000007 0.000040 0.000000 -0.000035 -0.004983 -0.000402 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013521 -0.000010 -0.000000 0.221276 -0.063134 -0.045519 5 N 0.263265 -0.075852 0.000000 -0.040409 0.003856 0.241101 6 N 0.000002 0.000000 -0.000000 -0.003671 -0.064548 -0.004356 7 N 6.829684 -0.063562 -0.000000 0.000402 0.000095 -0.058814 8 N -0.063562 6.746810 0.000000 -0.000145 0.000000 0.005886 9 N -0.000000 0.000000 6.710442 -0.000000 0.000000 0.000000 10 C 0.000402 -0.000145 -0.000000 4.970499 0.350161 0.335886 11 C 0.000095 0.000000 0.000000 0.350161 5.104867 -0.052318 12 C -0.058814 0.005886 0.000000 0.335886 -0.052318 5.024245 13 C -0.001369 -0.000804 -0.000000 0.281523 -0.065859 -0.068292 14 C -0.000002 0.000000 -0.000000 -0.043499 0.364107 0.005574 15 C -0.000022 0.000000 0.000000 -0.040464 0.324709 -0.008600 16 C 0.000081 -0.000359 0.000000 -0.048008 0.000245 -0.006822 17 C 0.000710 -0.000099 -0.000000 -0.042946 -0.005025 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0.000256 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 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000028 -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 -0.000122 -0.000000 -0.000000 0.000000 0.000000 43 H 0.489875 -0.000000 0.002267 -0.000011 -0.000001 0.000000 44 H -0.000000 0.524021 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002267 -0.000000 0.564917 -0.000139 -0.004868 0.000016 46 H -0.000011 -0.000000 -0.000139 0.548920 0.000015 -0.004838 47 H -0.000001 0.000000 -0.004868 0.000015 0.548224 -0.000142 48 H 0.000000 0.000000 0.000016 -0.004838 -0.000142 0.549911 Mulliken charges: 1 1 S 0.290219 2 F -0.307855 3 F -0.300069 4 O -0.570416 5 N -0.287774 6 N -0.456903 7 N -0.319594 8 N -0.504205 9 N -0.515311 10 C 0.205814 11 C -0.115786 12 C -0.076454 13 C 0.013189 14 C -0.326689 15 C 0.038130 16 C 0.321470 17 C -0.129566 18 C 0.247860 19 C -0.201270 20 C -0.157465 21 C 0.290345 22 C -0.358032 23 C 0.351472 24 C 0.059719 25 C 0.225346 26 C -0.131400 27 C -0.123478 28 C -0.093801 29 C -0.087241 30 C 0.045665 31 C 0.256546 32 H 0.138550 33 H 0.177254 34 H 0.160855 35 H 0.144493 36 H 0.124459 37 H 0.127878 38 H 0.338246 39 H 0.141161 40 H 0.154138 41 H 0.140862 42 H 0.172779 43 H 0.178356 44 H 0.151091 45 H 0.132515 46 H 0.143328 47 H 0.146288 48 H 0.145284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290219 2 F -0.307855 3 F -0.300069 4 O -0.232170 5 N -0.287774 6 N -0.456903 7 N -0.319594 8 N -0.504205 9 N -0.515311 10 C 0.205814 11 C 0.022763 12 C 0.261654 13 C 0.013189 14 C 0.070141 15 C 0.038130 16 C 0.321470 17 C 0.011595 18 C 0.247860 19 C -0.047132 20 C -0.016603 21 C 0.463123 22 C -0.179676 23 C 0.351472 24 C 0.059719 25 C 0.376437 26 C 0.001115 27 C 0.019850 28 C 0.052487 29 C 0.058043 30 C 0.045665 31 C 0.256546 Electronic spatial extent (au): = 17097.1382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8022 Y= -3.3579 Z= 5.0364 Tot= 7.7267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.8363 YY= -188.6893 ZZ= -165.5361 XY= -3.8536 XZ= 26.7363 YZ= -5.5453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4824 YY= 12.6646 ZZ= 35.8178 XY= -3.8536 XZ= 26.7363 YZ= -5.5453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -577.8291 YYY= 14.4117 ZZZ= -39.6541 XYY= 8.8612 XXY= -140.6715 XXZ= 217.4415 XZZ= -27.5844 YZZ= 10.9669 YYZ= -35.8116 XYZ= 25.5858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25001.4711 YYYY= -2696.8469 ZZZZ= -1966.1034 XXXY= -549.8114 XXXZ= 1668.8364 YYYX= 400.1910 YYYZ= 43.5959 ZZZX= 72.2465 ZZZY= 131.9704 XXYY= -3776.7792 XXZZ= -3364.6149 YYZZ= -786.9200 XXYZ= 85.5071 YYXZ= 71.4366 ZZXY= -3.6662 N-N= 3.121086093688D+03 E-N=-1.044581223199D+04 KE= 1.783989129360D+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 0.001013540 0.000452482 -0.001190351 2 9 -0.000290632 0.000045441 -0.001392942 3 9 -0.002200358 -0.000209624 -0.000593949 4 8 0.001131208 0.001230065 -0.001462339 5 7 -0.001854778 0.000800715 0.000761334 6 7 0.000791747 0.000420408 -0.001681993 7 7 -0.000928610 0.001124369 0.000437698 8 7 -0.000479265 0.001112894 -0.000944929 9 7 0.001195922 0.000399294 -0.000583442 10 6 -0.001095960 -0.000780671 0.001720196 11 6 -0.000465565 -0.000045985 0.000513652 12 6 0.000379676 -0.001148344 0.000719987 13 6 0.000251036 0.000135599 -0.000456153 14 6 -0.000214599 -0.000030074 0.000376273 15 6 -0.001566877 -0.000641864 0.002105054 16 6 0.000327303 -0.000284781 0.001692495 17 6 0.000523928 0.000025999 0.000186776 18 6 0.000189015 -0.000068064 0.000587043 19 6 -0.000748596 0.000018098 -0.000010544 20 6 -0.000904785 0.000066125 -0.000757414 21 6 0.001962679 -0.003766601 0.002173631 22 6 -0.000078052 -0.000192847 0.000127506 23 6 0.003237188 0.000250317 0.000966683 24 6 -0.000626124 -0.000063258 0.000213399 25 6 0.000946020 0.001309497 -0.002609243 26 6 0.000483867 -0.000364796 0.001141327 27 6 0.000390128 0.000119305 -0.000220012 28 6 0.001143597 -0.000034853 0.000718561 29 6 -0.000220890 0.000536917 -0.001942264 30 6 -0.000266057 -0.000100790 0.000174354 31 6 -0.002047177 -0.000626768 0.000822966 32 1 0.000399873 -0.000018597 -0.000459841 33 1 -0.000309312 0.000315893 0.000392342 34 1 0.000219958 0.000300295 -0.000212858 35 1 -0.000103746 -0.000401365 -0.000349477 36 1 0.000120222 -0.000053423 -0.000057615 37 1 -0.000123164 0.000110083 0.000020520 38 1 -0.000478151 -0.000241610 -0.000428912 39 1 -0.000529754 0.000083977 -0.000322179 40 1 0.000084895 -0.000064558 0.000231163 41 1 0.000290079 0.000029607 -0.000197545 42 1 0.000269254 -0.000027473 0.000063941 43 1 -0.000000809 -0.000096659 0.000274425 44 1 0.000066661 0.000099040 -0.000252638 45 1 0.000169728 0.000231606 -0.000307858 46 1 0.000693587 0.000281184 -0.000375662 47 1 -0.000354835 -0.000181414 0.000403647 48 1 -0.000393016 -0.000054791 -0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766601 RMS 0.000880780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250894 RMS 0.000548766 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 0.00415 0.00422 0.00773 Eigenvalues --- 0.01125 0.01210 0.01307 0.01460 0.01648 Eigenvalues --- 0.01720 0.01720 0.01735 0.01768 0.01841 Eigenvalues --- 0.02029 0.02119 0.02121 0.02183 0.02191 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02228 Eigenvalues --- 0.02257 0.02262 0.02282 0.02285 0.02291 Eigenvalues --- 0.02306 0.02314 0.02320 0.02333 0.02411 Eigenvalues --- 0.02517 0.02566 0.02597 0.03971 0.04446 Eigenvalues --- 0.04779 0.04956 0.05470 0.05671 0.05790 Eigenvalues --- 0.05804 0.06303 0.06954 0.09226 0.12637 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.16717 0.17065 0.18053 0.21998 0.22000 Eigenvalues --- 0.22378 0.22967 0.23129 0.23506 0.23683 Eigenvalues --- 0.23927 0.24000 0.24618 0.24721 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.28261 0.29749 Eigenvalues --- 0.29798 0.30261 0.32437 0.33614 0.34603 Eigenvalues --- 0.34943 0.34943 0.34972 0.35176 0.35324 Eigenvalues --- 0.35832 0.35927 0.35939 0.35974 0.36013 Eigenvalues --- 0.36044 0.36143 0.36175 0.36327 0.36383 Eigenvalues --- 0.36466 0.39201 0.41291 0.42129 0.42878 Eigenvalues --- 0.43429 0.43709 0.45072 0.45957 0.46064 Eigenvalues --- 0.47298 0.47361 0.47882 0.47966 0.48006 Eigenvalues --- 0.48310 0.48795 0.48831 0.49495 0.52158 Eigenvalues --- 0.53074 0.54054 0.55395 0.57957 0.58847 Eigenvalues --- 0.61832 0.66297 1.28552 RFO step: Lambda=-3.75998153D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05462986 RMS(Int)= 0.00053249 Iteration 2 RMS(Cart)= 0.00107229 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00083 0.00000 -0.00265 -0.00265 3.29730 R2 3.23699 -0.00086 0.00000 -0.00289 -0.00289 3.23410 R3 2.55983 -0.00142 0.00000 -0.00262 -0.00262 2.55720 R4 2.52595 0.00229 0.00000 0.00394 0.00394 2.52989 R5 2.65192 0.00216 0.00000 0.00480 0.00480 2.65672 R6 1.83585 -0.00010 0.00000 -0.00019 -0.00019 1.83566 R7 2.55009 0.00146 0.00000 0.00233 0.00233 2.55242 R8 2.72653 0.00061 0.00000 0.00156 0.00156 2.72809 R9 2.53490 -0.00199 0.00000 -0.00363 -0.00363 2.53127 R10 2.44255 0.00215 0.00000 0.00328 0.00328 2.44583 R11 2.59730 0.00127 0.00000 0.00270 0.00270 2.60000 R12 2.49609 -0.00073 0.00000 -0.00121 -0.00121 2.49488 R13 2.48978 0.00325 0.00000 0.00539 0.00539 2.49517 R14 2.55286 0.00129 0.00000 0.00264 0.00264 2.55549 R15 2.18990 0.00139 0.00000 0.00108 0.00108 2.19098 R16 2.93745 0.00050 0.00000 0.00184 0.00184 2.93929 R17 2.91571 0.00049 0.00000 0.00174 0.00174 2.91746 R18 2.88466 0.00010 0.00000 0.00032 0.00032 2.88498 R19 2.88369 0.00021 0.00000 0.00072 0.00072 2.88441 R20 2.83352 0.00058 0.00000 0.00179 0.00179 2.83531 R21 2.06324 -0.00055 0.00000 -0.00160 -0.00160 2.06164 R22 2.05768 -0.00021 0.00000 -0.00059 -0.00059 2.05709 R23 2.05153 -0.00036 0.00000 -0.00103 -0.00103 2.05050 R24 2.62500 0.00032 0.00000 0.00069 0.00069 2.62569 R25 2.63080 0.00053 0.00000 0.00116 0.00116 2.63195 R26 2.05390 0.00001 0.00000 0.00003 0.00003 2.05394 R27 2.05768 -0.00008 0.00000 -0.00022 -0.00022 2.05745 R28 2.05721 -0.00013 0.00000 -0.00038 -0.00038 2.05683 R29 2.60775 0.00012 0.00000 0.00023 0.00023 2.60798 R30 2.62186 0.00019 0.00000 0.00042 0.00042 2.62228 R31 2.04061 -0.00012 0.00000 -0.00033 -0.00033 2.04028 R32 2.58572 -0.00006 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00017 0.00000 0.00048 0.00048 2.77156 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00012 0.00000 0.00034 0.00034 2.03892 R36 2.61246 0.00010 0.00000 0.00019 0.00019 2.61265 R37 2.04013 0.00010 0.00000 0.00027 0.00027 2.04040 R38 2.03573 -0.00003 0.00000 -0.00007 -0.00007 2.03565 R39 2.03359 0.00021 0.00000 0.00058 0.00058 2.03417 R40 2.64105 0.00093 0.00000 0.00201 0.00201 2.64306 R41 2.64160 0.00123 0.00000 0.00267 0.00267 2.64427 R42 2.03487 0.00024 0.00000 0.00066 0.00066 2.03553 R43 2.61026 -0.00023 0.00000 -0.00047 -0.00047 2.60979 R44 2.04346 -0.00037 0.00000 -0.00102 -0.00102 2.04244 R45 2.61182 -0.00042 0.00000 -0.00089 -0.00089 2.61093 R46 2.04122 -0.00039 0.00000 -0.00108 -0.00108 2.04014 R47 2.64201 0.00095 0.00000 0.00208 0.00208 2.64409 R48 2.04176 -0.00008 0.00000 -0.00022 -0.00022 2.04155 R49 2.64013 0.00064 0.00000 0.00138 0.00138 2.64151 R50 2.04197 -0.00001 0.00000 -0.00004 -0.00004 2.04192 R51 2.69836 -0.00090 0.00000 -0.00218 -0.00218 2.69618 A1 1.55705 0.00092 0.00000 0.00271 0.00271 1.55977 A2 1.86585 0.00010 0.00000 0.00061 0.00061 1.86646 A3 2.09040 0.00022 0.00000 0.00146 0.00146 2.09185 A4 1.91108 0.00048 0.00000 0.00146 0.00146 1.91253 A5 2.27190 -0.00069 0.00000 -0.00219 -0.00219 2.26970 A6 1.95667 -0.00069 0.00000 -0.00156 -0.00156 1.95511 A7 1.78755 0.00138 0.00000 0.00466 0.00466 1.79222 A8 1.78933 0.00102 0.00000 0.00593 0.00593 1.79526 A9 1.87296 0.00049 0.00000 0.00491 0.00491 1.87786 A10 1.89613 0.00010 0.00000 0.00179 0.00179 1.89792 A11 1.92852 -0.00042 0.00000 -0.00366 -0.00366 1.92487 A12 1.91860 -0.00034 0.00000 -0.00132 -0.00133 1.91727 A13 1.90877 -0.00007 0.00000 -0.00145 -0.00145 1.90732 A14 1.93774 0.00025 0.00000 -0.00009 -0.00009 1.93765 A15 1.93643 0.00023 0.00000 0.00337 0.00335 1.93978 A16 1.94420 0.00014 0.00000 0.00416 0.00414 1.94834 A17 1.85362 -0.00006 0.00000 -0.00196 -0.00195 1.85167 A18 1.92088 0.00005 0.00000 0.00278 0.00275 1.92363 A19 1.92053 -0.00034 0.00000 -0.00679 -0.00679 1.91374 A20 1.88643 -0.00004 0.00000 -0.00208 -0.00207 1.88436 A21 1.93059 -0.00009 0.00000 -0.00014 -0.00014 1.93045 A22 1.90440 -0.00032 0.00000 -0.00311 -0.00311 1.90128 A23 1.88404 0.00003 0.00000 -0.00054 -0.00054 1.88350 A24 1.88240 0.00049 0.00000 0.00458 0.00458 1.88697 A25 1.95383 0.00006 0.00000 0.00094 0.00094 1.95477 A26 1.90817 -0.00018 0.00000 -0.00190 -0.00191 1.90626 A27 2.14462 -0.00047 0.00000 -0.00194 -0.00194 2.14268 A28 2.10579 0.00043 0.00000 0.00166 0.00166 2.10745 A29 2.03274 0.00004 0.00000 0.00029 0.00029 2.03303 A30 1.90829 0.00081 0.00000 0.00573 0.00573 1.91401 A31 1.93107 0.00004 0.00000 -0.00007 -0.00007 1.93100 A32 1.92384 -0.00024 0.00000 -0.00183 -0.00183 1.92201 A33 1.90398 -0.00036 0.00000 -0.00158 -0.00159 1.90240 A34 1.89968 -0.00022 0.00000 -0.00076 -0.00076 1.89893 A35 1.89658 -0.00004 0.00000 -0.00156 -0.00157 1.89501 A36 1.98693 -0.00041 0.00000 -0.00106 -0.00107 1.98586 A37 2.11995 -0.00015 0.00000 -0.00083 -0.00084 2.11910 A38 2.17619 0.00056 0.00000 0.00201 0.00200 2.17819 A39 2.07575 -0.00012 0.00000 -0.00049 -0.00049 2.07526 A40 2.04703 0.00012 0.00000 0.00048 0.00048 2.04751 A41 2.16037 -0.00001 0.00000 0.00003 0.00003 2.16040 A42 2.12932 0.00002 0.00000 0.00024 0.00024 2.12956 A43 2.05269 0.00060 0.00000 0.00372 0.00372 2.05640 A44 2.10116 -0.00062 0.00000 -0.00394 -0.00394 2.09722 A45 1.99879 0.00021 0.00000 0.00094 0.00094 1.99973 A46 2.07013 0.00110 0.00000 0.00438 0.00437 2.07450 A47 2.21421 -0.00132 0.00000 -0.00528 -0.00528 2.20892 A48 2.04595 -0.00029 0.00000 -0.00133 -0.00133 2.04462 A49 2.11451 -0.00008 0.00000 -0.00072 -0.00072 2.11379 A50 2.12272 0.00037 0.00000 0.00205 0.00205 2.12477 A51 2.06925 -0.00040 0.00000 -0.00175 -0.00175 2.06750 A52 2.12456 -0.00014 0.00000 -0.00126 -0.00126 2.12329 A53 2.08938 0.00054 0.00000 0.00301 0.00301 2.09239 A54 1.92873 -0.00112 0.00000 -0.00466 -0.00467 1.92406 A55 2.13825 0.00034 0.00000 0.00097 0.00097 2.13923 A56 2.21620 0.00078 0.00000 0.00369 0.00369 2.21989 A57 1.92532 -0.00004 0.00000 -0.00102 -0.00102 1.92430 A58 2.10990 -0.00018 0.00000 -0.00072 -0.00072 2.10918 A59 2.24795 0.00022 0.00000 0.00174 0.00174 2.24969 A60 2.06898 -0.00022 0.00000 -0.00086 -0.00086 2.06812 A61 2.08548 -0.00041 0.00000 -0.00165 -0.00165 2.08382 A62 2.12873 0.00063 0.00000 0.00251 0.00251 2.13124 A63 2.12856 -0.00113 0.00000 -0.00456 -0.00456 2.12399 A64 2.07894 0.00105 0.00000 0.00417 0.00417 2.08311 A65 2.07568 0.00008 0.00000 0.00040 0.00040 2.07608 A66 2.00780 -0.00175 0.00000 -0.00727 -0.00727 2.00053 A67 2.12206 0.00073 0.00000 0.00273 0.00273 2.12479 A68 2.15331 0.00102 0.00000 0.00453 0.00453 2.15785 A69 2.10828 -0.00013 0.00000 -0.00045 -0.00045 2.10783 A70 2.09741 0.00025 0.00000 0.00141 0.00141 2.09882 A71 2.07744 -0.00012 0.00000 -0.00094 -0.00094 2.07650 A72 2.10612 0.00036 0.00000 0.00166 0.00166 2.10777 A73 2.06858 0.00058 0.00000 0.00389 0.00389 2.07247 A74 2.10849 -0.00093 0.00000 -0.00554 -0.00554 2.10294 A75 2.09250 -0.00048 0.00000 -0.00202 -0.00202 2.09048 A76 2.10309 -0.00033 0.00000 -0.00257 -0.00257 2.10052 A77 2.08759 0.00081 0.00000 0.00459 0.00459 2.09218 A78 2.09426 -0.00088 0.00000 -0.00393 -0.00393 2.09033 A79 2.10183 0.00004 0.00000 -0.00056 -0.00056 2.10126 A80 2.08710 0.00085 0.00000 0.00449 0.00449 2.09159 A81 2.08952 0.00106 0.00000 0.00434 0.00434 2.09386 A82 2.09483 -0.00031 0.00000 -0.00129 -0.00129 2.09354 A83 2.09883 -0.00075 0.00000 -0.00305 -0.00305 2.09578 A84 3.14036 0.00004 0.00000 0.00220 0.00220 3.14256 A85 3.14118 0.00000 0.00000 0.00007 0.00007 3.14125 D1 0.00518 -0.00004 0.00000 -0.00143 -0.00143 0.00375 D2 -3.12066 -0.00015 0.00000 -0.00911 -0.00910 -3.12976 D3 -0.00464 0.00005 0.00000 0.00263 0.00263 -0.00202 D4 3.13153 0.00005 0.00000 0.00203 0.00203 3.13355 D5 -2.86146 -0.00038 0.00000 -0.02455 -0.02456 -2.88602 D6 -0.78783 -0.00046 0.00000 -0.02242 -0.02242 -0.81024 D7 1.34193 -0.00035 0.00000 -0.02368 -0.02368 1.31825 D8 3.02397 -0.00006 0.00000 -0.00006 -0.00007 3.02390 D9 0.01760 -0.00007 0.00000 -0.00488 -0.00490 0.01270 D10 -1.02320 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0.00018 0.00018 -0.00784 D29 3.13950 0.00001 0.00000 0.00068 0.00068 3.14018 D30 -0.88025 -0.00018 0.00000 -0.04886 -0.04887 -0.92911 D31 1.26625 0.00015 0.00000 -0.03992 -0.03991 1.22634 D32 -2.96697 0.00014 0.00000 -0.04135 -0.04135 -3.00832 D33 -2.93934 -0.00040 0.00000 -0.05311 -0.05311 -2.99245 D34 -0.79284 -0.00007 0.00000 -0.04416 -0.04416 -0.83700 D35 1.25712 -0.00007 0.00000 -0.04560 -0.04560 1.21153 D36 1.21219 -0.00044 0.00000 -0.05120 -0.05120 1.16099 D37 -2.92450 -0.00011 0.00000 -0.04225 -0.04225 -2.96675 D38 -0.87453 -0.00012 0.00000 -0.04369 -0.04369 -0.91822 D39 1.30163 -0.00033 0.00000 -0.01507 -0.01507 1.28657 D40 -0.77978 -0.00019 0.00000 -0.01400 -0.01400 -0.79378 D41 -2.87961 -0.00032 0.00000 -0.01522 -0.01522 -2.89483 D42 -2.93687 0.00012 0.00000 -0.00886 -0.00887 -2.94573 D43 1.26491 0.00026 0.00000 -0.00780 -0.00780 1.25711 D44 -0.83492 0.00013 0.00000 -0.00901 -0.00902 -0.84394 D45 -0.82251 -0.00003 0.00000 -0.01163 -0.01163 -0.83414 D46 -2.90391 0.00011 0.00000 -0.01057 -0.01057 -2.91448 D47 1.27944 -0.00002 0.00000 -0.01178 -0.01178 1.26765 D48 -2.99529 -0.00006 0.00000 -0.03526 -0.03526 -3.03055 D49 0.15525 -0.00007 0.00000 -0.03565 -0.03565 0.11959 D50 1.22993 -0.00037 0.00000 -0.03819 -0.03819 1.19174 D51 -1.90272 -0.00038 0.00000 -0.03859 -0.03859 -1.94131 D52 -0.89020 -0.00005 0.00000 -0.03551 -0.03551 -0.92571 D53 2.26034 -0.00006 0.00000 -0.03590 -0.03590 2.22443 D54 1.12913 0.00019 0.00000 0.00800 0.00800 1.13714 D55 -0.96825 0.00010 0.00000 0.00634 0.00634 -0.96191 D56 -3.06646 0.00028 0.00000 0.00952 0.00952 -3.05694 D57 -1.03077 -0.00018 0.00000 -0.00161 -0.00161 -1.03238 D58 -3.12815 -0.00028 0.00000 -0.00327 -0.00328 -3.13142 D59 1.05683 -0.00010 0.00000 -0.00009 -0.00009 1.05674 D60 -3.10784 0.00004 0.00000 0.00344 0.00344 -3.10440 D61 1.07797 -0.00005 0.00000 0.00177 0.00177 1.07974 D62 -1.02024 0.00013 0.00000 0.00496 0.00496 -1.01529 D63 1.88599 -0.00008 0.00000 0.00255 0.00254 1.88854 D64 -1.23808 -0.00019 0.00000 -0.00596 -0.00597 -1.24405 D65 -2.24182 0.00035 0.00000 0.01174 0.01174 -2.23008 D66 0.91729 0.00024 0.00000 0.00323 0.00323 0.92052 D67 -0.14401 -0.00006 0.00000 0.00384 0.00384 -0.14017 D68 3.01510 -0.00017 0.00000 -0.00467 -0.00468 3.01042 D69 0.01360 -0.00006 0.00000 -0.00269 -0.00269 0.01090 D70 -3.13686 -0.00003 0.00000 -0.00111 -0.00112 -3.13798 D71 -3.13659 -0.00005 0.00000 -0.00231 -0.00231 -3.13890 D72 -0.00387 -0.00002 0.00000 -0.00073 -0.00073 -0.00460 D73 3.13378 0.00002 0.00000 0.00126 0.00126 3.13505 D74 -0.00197 -0.00005 0.00000 -0.00199 -0.00199 -0.00396 D75 0.00058 0.00002 0.00000 0.00090 0.00090 0.00149 D76 -3.13517 -0.00005 0.00000 -0.00235 -0.00235 -3.13752 D77 3.13704 0.00005 0.00000 0.00213 0.00213 3.13917 D78 -0.00075 0.00002 0.00000 0.00069 0.00069 -0.00006 D79 0.00419 0.00001 0.00000 0.00058 0.00058 0.00476 D80 -3.13361 -0.00002 0.00000 -0.00086 -0.00086 -3.13447 D81 0.00212 -0.00002 0.00000 -0.00095 -0.00095 0.00118 D82 -3.14101 -0.00001 0.00000 -0.00050 -0.00050 -3.14151 D83 3.13772 0.00005 0.00000 0.00241 0.00241 3.14012 D84 -0.00542 0.00007 0.00000 0.00286 0.00286 -0.00257 D85 0.00346 -0.00006 0.00000 -0.00338 -0.00338 0.00008 D86 -3.13216 -0.00005 0.00000 -0.00272 -0.00271 -3.13487 D87 3.13284 0.00001 0.00000 0.00039 0.00038 3.13322 D88 -0.00278 0.00002 0.00000 0.00105 0.00105 -0.00173 D89 -3.01237 -0.00000 0.00000 -0.00090 -0.00090 -3.01327 D90 0.13206 -0.00001 0.00000 -0.00121 -0.00121 0.13085 D91 0.14189 -0.00007 0.00000 -0.00479 -0.00479 0.13710 D92 -2.99688 -0.00007 0.00000 -0.00509 -0.00509 -3.00197 D93 3.14044 0.00002 0.00000 0.00103 0.00103 3.14148 D94 -0.00120 -0.00001 0.00000 -0.00059 -0.00059 -0.00180 D95 -0.00497 0.00006 0.00000 0.00247 0.00247 -0.00250 D96 3.13657 0.00002 0.00000 0.00084 0.00085 3.13741 D97 3.13973 -0.00002 0.00000 -0.00086 -0.00086 3.13887 D98 -0.00181 0.00002 0.00000 0.00078 0.00078 -0.00103 D99 -0.00035 -0.00003 0.00000 -0.00129 -0.00129 -0.00165 D100 3.14130 0.00001 0.00000 0.00035 0.00035 -3.14154 D101 -3.13303 -0.00002 0.00000 -0.00083 -0.00083 -3.13386 D102 0.01935 -0.00006 0.00000 -0.00259 -0.00259 0.01675 D103 0.00573 -0.00001 0.00000 -0.00052 -0.00051 0.00522 D104 -3.12507 -0.00005 0.00000 -0.00228 -0.00228 -3.12735 D105 3.13400 0.00002 0.00000 0.00114 0.00114 3.13514 D106 -0.00453 0.00003 0.00000 0.00126 0.00127 -0.00326 D107 -0.00485 0.00002 0.00000 0.00085 0.00085 -0.00400 D108 3.13981 0.00002 0.00000 0.00098 0.00098 3.14079 D109 -0.00277 -0.00000 0.00000 -0.00016 -0.00016 -0.00293 D110 -3.13949 -0.00002 0.00000 -0.00066 -0.00066 -3.14014 D111 3.12816 0.00004 0.00000 0.00160 0.00160 3.12976 D112 -0.00856 0.00002 0.00000 0.00110 0.00110 -0.00746 D113 0.00101 -0.00001 0.00000 -0.00050 -0.00050 0.00051 D114 -3.13920 0.00000 0.00000 0.00005 0.00005 -3.13915 D115 3.13947 -0.00001 0.00000 -0.00061 -0.00061 3.13886 D116 -0.00074 -0.00000 0.00000 -0.00007 -0.00007 -0.00081 D117 -0.00115 0.00001 0.00000 0.00052 0.00052 -0.00064 D118 -3.14076 -0.00000 0.00000 -0.00010 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00099 0.00099 3.13660 D120 -0.00400 0.00001 0.00000 0.00036 0.00036 -0.00363 D121 0.00202 -0.00000 0.00000 -0.00018 -0.00018 0.00184 D122 -3.14156 0.00001 0.00000 0.00044 0.00044 -3.14112 D123 -3.14093 -0.00002 0.00000 -0.00073 -0.00073 3.14152 D124 -0.00133 -0.00000 0.00000 -0.00011 -0.00011 -0.00144 Item Value Threshold Converged? Maximum Force 0.003251 0.000002 NO RMS Force 0.000549 0.000001 NO Maximum Displacement 0.238820 0.000006 NO RMS Displacement 0.054604 0.000004 NO Predicted change in Energy=-1.940394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754596 -1.630505 2.616707 2 9 0 -3.578166 -0.891244 1.743143 3 9 0 -6.911469 -0.957040 -1.532183 4 8 0 -0.772387 0.282903 -1.214407 5 7 0 -2.146635 1.993984 0.795936 6 7 0 1.548117 -1.057365 0.253903 7 7 0 -1.914272 2.732512 -0.310825 8 7 0 -3.743545 3.480669 0.763160 9 7 0 8.602770 0.885274 -1.753685 10 6 0 -1.496546 -0.195909 -0.108596 11 6 0 -0.877868 -1.562464 0.302561 12 6 0 -1.355968 0.813387 1.051160 13 6 0 -2.962536 -0.398602 -0.483434 14 6 0 -0.810062 -2.516295 -0.887142 15 6 0 0.483785 -1.392950 0.909442 16 6 0 -3.936103 -0.741365 0.446762 17 6 0 -3.386873 -0.254195 -1.802105 18 6 0 2.649730 -0.962287 1.072687 19 6 0 -5.265647 -0.933667 0.130598 20 6 0 -4.711016 -0.439730 -2.173312 21 6 0 -3.246117 2.445056 1.413922 22 6 0 2.405251 -1.239528 2.389987 23 6 0 -5.628383 -0.776672 -1.195374 24 6 0 3.937197 -0.576967 0.485310 25 6 0 -2.898428 3.612145 -0.284326 26 6 0 5.122290 -0.608265 1.227461 27 6 0 3.985409 -0.163909 -0.850750 28 6 0 6.322897 -0.232602 0.657635 29 6 0 5.181223 0.212716 -1.431375 30 6 0 6.358521 0.181364 -0.678442 31 6 0 7.596962 0.569420 -1.271155 32 1 0 -1.537842 -1.975531 1.066778 33 1 0 -0.308276 1.099263 1.125950 34 1 0 -1.679919 0.392835 1.997512 35 1 0 -0.123430 -2.123246 -1.632390 36 1 0 -1.793193 -2.636308 -1.339296 37 1 0 -0.455396 -3.493283 -0.564066 38 1 0 -1.000483 1.221521 -1.317203 39 1 0 -2.647263 0.008128 -2.543627 40 1 0 -5.987311 -1.193027 0.889591 41 1 0 -5.033632 -0.326345 -3.197466 42 1 0 -3.632772 1.993699 2.312354 43 1 0 3.089341 -1.229769 3.221037 44 1 0 -3.000795 4.370964 -1.041944 45 1 0 5.111432 -0.936382 2.257205 46 1 0 3.068794 -0.141742 -1.420707 47 1 0 7.234465 -0.260657 1.236764 48 1 0 5.211152 0.532828 -2.462975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.481343 0.000000 3 F 8.742733 4.673650 0.000000 4 O 4.546454 4.242419 6.271106 0.000000 5 N 4.986910 3.357235 6.068964 2.976212 0.000000 6 N 2.557540 5.340806 8.646662 3.055649 4.822419 7 N 5.893150 4.485414 6.330599 2.849728 1.350680 8 N 7.056416 4.483452 5.915877 4.792103 2.182069 9 N 9.328629 12.796836 15.624813 9.409954 11.103131 10 C 3.814837 2.871511 5.650426 1.405875 2.456915 11 C 2.832815 3.133276 6.335389 2.391171 3.808086 12 C 3.588596 2.884922 6.377434 2.398911 1.443643 13 C 4.994549 2.362063 4.123809 2.407389 2.833188 14 C 3.938240 4.149890 6.330443 2.818515 4.996178 15 C 1.744857 4.176866 7.800085 2.982815 4.289909 16 C 5.244224 1.353214 3.579880 3.717218 3.287287 17 C 6.210627 3.607106 3.604113 2.733020 3.652714 18 C 2.534176 6.264283 9.909687 4.300253 5.641033 19 C 6.550545 2.334459 2.339683 4.845459 4.329209 20 C 7.364451 4.101931 2.349606 4.117584 4.616866 21 C 5.836316 3.368908 5.804187 4.207417 1.339489 22 C 1.711412 6.028349 10.112591 5.040519 5.806571 23 C 7.483543 3.584886 1.338761 4.970288 4.874877 24 C 3.972624 7.626374 11.041208 5.080216 6.612057 25 C 7.017546 4.985298 6.207987 4.058196 2.085810 26 C 4.695928 8.720317 12.351058 6.442369 7.732735 27 C 4.961080 8.029007 10.946933 4.792547 6.705971 28 C 6.066142 9.982143 13.433858 7.356177 8.758413 29 C 6.275305 9.382067 12.149555 5.957975 7.863291 30 C 6.748693 10.283594 13.346065 7.151742 8.820264 31 C 8.171482 11.666319 14.590845 8.374444 10.061806 32 H 2.788654 2.407502 6.055393 3.300038 4.025051 33 H 3.286896 3.877528 7.409198 2.521728 2.070990 34 H 3.225549 2.305842 6.453684 3.339480 2.055551 35 H 4.366754 4.984701 6.888218 2.526936 5.190541 36 H 4.811739 3.966460 5.390166 3.095066 5.111139 37 H 3.879605 4.673918 7.003617 3.844868 5.900848 38 H 5.166237 4.524815 6.303340 0.971391 2.525020 39 H 6.394279 4.477929 4.487540 2.314624 3.917517 40 H 6.973350 2.573637 2.602835 5.813829 4.991653 41 H 8.307167 5.181420 2.587897 4.739401 5.446645 42 H 5.698813 2.941068 5.851255 4.852491 2.123234 43 H 2.444758 6.837719 11.076266 6.072420 6.609776 44 H 7.969085 5.981714 6.627317 4.659161 3.123688 45 H 4.426407 8.704907 12.605953 6.939602 7.962531 46 H 4.885964 7.399579 10.014129 3.870085 6.056033 47 H 6.765311 10.842833 14.431197 8.391268 9.658301 48 H 7.095356 9.847412 12.249245 6.117526 8.178785 6 7 8 9 10 6 N 0.000000 7 N 5.164322 0.000000 8 N 6.989619 2.249315 0.000000 9 N 7.587646 10.775078 12.864761 0.000000 10 C 3.184883 2.964970 4.396157 10.289385 0.000000 11 C 2.478487 4.460628 5.818715 10.005102 1.555405 12 C 3.545284 2.418625 3.591359 10.346438 1.543851 13 C 4.617751 3.306437 4.148821 11.705476 1.526668 14 C 2.998578 5.394571 6.876946 10.046043 2.541964 15 C 1.294277 4.925359 6.453206 8.843103 2.528046 16 C 5.496701 4.090178 4.238249 12.833988 2.560739 17 C 5.406142 3.648683 4.544998 12.043764 2.538642 18 C 1.375862 6.032890 7.791638 6.844016 4.378854 19 C 6.816003 4.986726 4.712037 14.113542 3.848068 20 C 6.741631 4.621012 4.992834 13.386135 3.828226 21 C 6.049568 2.197997 1.320386 12.363769 3.514792 22 C 2.308835 6.459858 7.920513 7.752034 4.749324 23 C 7.326756 5.185694 5.051081 14.338741 4.311665 24 C 2.447863 6.769504 8.691111 5.377622 5.479369 25 C 6.470376 1.320234 1.352308 11.911019 4.061703 26 C 3.731517 7.939794 9.774354 4.819920 6.764915 27 C 2.821154 6.594468 8.696228 4.820384 5.532056 28 C 4.862279 8.807995 10.729994 3.501704 7.856980 29 C 4.201514 7.612559 9.754331 3.501886 6.819773 30 C 5.054077 8.665022 10.724521 2.586173 7.884740 31 C 6.446763 9.801264 11.883640 1.159418 9.199410 32 H 3.320684 4.919874 5.892998 10.907394 2.133135 33 H 2.976189 2.703895 4.195686 9.367221 2.147920 34 H 3.945056 3.295061 3.913681 10.956626 2.194525 35 H 2.736471 5.341539 7.088565 9.231060 2.814608 36 H 4.024388 5.467782 6.755856 10.984048 2.749212 37 H 3.258349 6.399451 7.823647 10.131008 3.487710 38 H 3.762587 2.032462 4.117772 9.619046 1.927672 39 H 5.153897 3.597909 4.918863 11.311792 2.700954 40 H 7.563411 5.782776 5.185933 14.972532 4.707186 41 H 7.467648 5.236383 5.643069 13.766045 4.697777 42 H 6.355141 3.221825 2.150199 12.941011 3.901134 43 H 3.347981 7.294509 8.655502 7.721345 5.760701 44 H 7.199900 2.097520 2.145391 12.136693 4.897983 45 H 4.089630 8.331632 10.007654 5.620953 7.057669 46 H 2.440316 5.858679 8.018672 5.638309 4.750463 47 H 5.825402 9.749538 11.607692 3.482557 8.834293 48 H 4.829903 7.761574 9.964151 3.482870 7.146143 11 12 13 14 15 11 C 0.000000 12 C 2.536464 0.000000 13 C 2.513604 2.530802 0.000000 14 C 1.526363 3.891248 3.046432 0.000000 15 C 1.500379 2.876229 3.847851 2.482672 0.000000 16 C 3.169826 3.072401 1.389454 3.834293 4.491553 17 C 3.526513 3.661343 1.392770 3.548831 4.861197 18 C 3.660226 4.381677 5.851220 4.269195 2.214370 19 C 4.435940 4.380094 2.442878 4.836604 5.820095 20 C 4.699309 4.819115 2.431987 4.602586 6.115387 21 C 4.785806 2.523213 3.430272 5.987007 5.375589 22 C 3.903909 4.489286 6.146287 4.765286 2.430553 23 C 5.042685 5.082198 2.785056 5.132008 6.493739 24 C 4.918278 5.501897 6.969691 5.308586 3.573761 25 C 5.586025 3.463488 4.016198 6.502494 6.157549 26 C 6.145554 6.634757 8.266531 6.580648 4.715146 27 C 5.190139 5.753492 6.961604 5.341496 4.107333 28 C 7.331141 7.759763 9.356755 7.647267 5.958611 29 C 6.547548 7.018450 8.221503 6.605996 5.488489 30 C 7.507905 7.931224 9.341118 7.662213 6.285886 31 C 8.879429 9.252438 10.632994 8.963657 7.694361 32 H 1.090971 2.794886 2.630516 2.154041 2.109771 33 H 2.843800 1.088567 3.446565 4.168523 2.623997 34 H 2.709122 1.085076 2.902856 4.188188 3.009076 35 H 2.151206 4.164661 3.514971 1.086897 2.713476 36 H 2.164868 4.219697 2.665931 1.088758 3.433277 37 H 2.158144 4.686939 3.983629 1.088427 2.732158 38 H 3.223236 2.429422 2.677615 3.767291 3.741184 39 H 3.701122 3.903637 2.123493 3.534396 4.867254 40 H 5.156306 5.049865 3.415490 5.631316 6.474214 41 H 5.572123 5.733675 3.414767 5.288858 6.960333 42 H 4.926972 2.857898 3.740154 6.208422 5.512131 43 H 4.936288 5.351973 7.144169 5.808410 3.486979 44 H 6.443608 4.443297 4.802307 7.228942 7.012339 45 H 6.331219 6.807606 8.543376 6.888188 4.841492 46 H 4.534782 5.157608 6.109124 4.579161 3.698295 47 H 8.269062 8.659304 10.341999 8.620516 6.852803 48 H 7.008181 7.453517 8.461402 6.930759 6.117991 16 17 18 19 20 16 C 0.000000 17 C 2.365669 0.000000 18 C 6.619198 6.723570 0.000000 19 C 1.380082 2.779716 7.971295 0.000000 20 C 2.748865 1.387650 8.061647 2.420659 0.000000 21 C 3.400700 4.201023 6.818169 4.140192 4.830752 22 C 6.651095 7.217563 1.368178 8.002567 8.491445 23 C 2.358319 2.380226 8.585203 1.383629 1.382553 24 C 7.875111 7.679743 1.466647 9.216583 9.048685 25 C 4.534789 4.182202 7.317715 5.142013 4.824047 26 C 9.092948 9.039330 2.502567 10.450753 10.406131 27 C 8.047816 7.433960 2.474076 9.334753 8.800742 28 C 10.273772 10.016507 3.767873 11.621688 11.393173 29 C 9.357526 8.588813 3.749588 10.625020 9.941456 30 C 10.396961 9.819624 4.257877 11.705517 11.187271 31 C 11.733754 11.027460 5.684613 13.025778 12.382188 32 H 2.767533 3.822617 4.308417 3.982266 4.788100 33 H 4.124359 4.459048 3.605915 5.449685 5.712946 34 H 2.963378 4.215381 4.630066 4.254695 5.222690 35 H 4.557295 3.764600 4.044216 5.564676 4.916581 36 H 3.372369 2.903182 5.325371 4.137331 3.746228 37 H 4.550840 4.540703 4.327436 5.492969 5.479431 38 H 3.947450 2.847407 4.879000 4.993255 4.154604 39 H 3.341447 1.079671 6.486722 3.859325 2.144012 40 H 2.146520 3.858616 8.642062 1.078952 3.402611 41 H 3.828473 2.159642 8.813210 3.390971 1.079736 42 H 3.324608 4.694920 7.052974 3.999477 5.215878 43 H 7.569148 8.253789 2.209120 8.913154 9.516760 44 H 5.406196 4.703084 8.052555 5.885875 5.229495 45 H 9.228956 9.442699 2.731984 10.592745 10.786873 46 H 7.274309 6.467901 2.658180 8.514494 7.821806 47 H 11.208781 11.047514 4.641013 12.566994 12.423977 48 H 9.683099 8.659225 4.614884 10.892224 9.973925 21 22 23 24 25 21 C 0.000000 22 C 6.816658 0.000000 23 C 4.781542 8.809559 0.000000 24 C 7.848245 2.532516 9.714160 0.000000 25 C 2.089745 7.669400 5.248274 8.053991 0.000000 26 C 8.909982 3.021963 11.021591 1.398647 9.188540 27 C 8.014387 3.762476 9.639463 1.399285 7.871888 28 C 9.965333 4.400328 12.106311 2.416578 10.035049 29 C 9.170557 4.941440 10.857355 2.417619 8.840395 30 C 10.087188 5.202165 12.036234 2.791450 9.880115 31 C 11.326959 6.605309 13.293888 4.218205 10.972019 32 H 4.751873 4.223810 4.825673 5.680681 5.907520 33 H 3.244225 3.798811 6.100100 4.609144 3.874576 34 H 2.646727 4.416702 5.210820 5.897394 4.129831 35 H 6.316690 4.832670 5.684079 4.833666 6.512495 36 H 5.959148 5.786664 4.264697 6.356685 6.432547 37 H 6.853060 4.689258 5.876932 5.375961 7.518894 38 H 3.741518 5.603485 5.042329 5.555565 3.222438 39 H 4.686090 7.171129 3.364635 7.271307 4.261040 40 H 4.585271 8.525752 2.156215 9.951825 5.831720 41 H 5.669283 9.348290 2.136561 9.700589 5.343892 42 H 1.077221 6.849635 4.895057 8.200661 3.146646 43 H 7.543741 1.076437 9.783082 2.937552 8.460796 44 H 3.130588 8.513583 5.781515 8.657382 1.077158 45 H 9.055047 2.726343 11.282263 2.155833 9.555435 46 H 7.389503 4.020797 8.723233 2.139264 7.140782 47 H 10.825658 5.060574 13.100932 3.396573 10.953895 48 H 9.498018 5.879248 10.991684 3.398087 8.943936 26 27 28 29 30 26 C 0.000000 27 C 2.410168 0.000000 28 C 1.381043 2.782767 0.000000 29 C 2.783323 1.381645 2.421919 0.000000 30 C 2.405046 2.404280 1.399192 1.397828 0.000000 31 C 3.708642 3.709155 2.446776 2.447183 1.426756 32 H 6.800927 6.120881 8.062036 7.495000 8.369620 33 H 5.693593 4.892716 6.779796 6.120496 6.967391 34 H 6.918470 6.365414 8.138274 7.672351 8.474784 35 H 6.163724 4.618714 7.097456 5.799695 6.945281 36 H 7.650171 6.304258 8.696922 7.534447 8.650228 37 H 6.530198 5.557667 7.620357 6.801332 7.742453 38 H 6.878356 5.195778 7.723105 6.264520 7.459550 39 H 8.658348 6.847464 9.527318 7.909750 9.198536 40 H 11.130110 10.175608 12.349795 11.493439 12.520672 41 H 11.081616 9.320760 11.993388 10.380411 11.678373 42 H 9.197734 8.526264 10.334885 9.740324 10.585619 43 H 2.914360 4.303306 4.245145 5.301100 5.280603 44 H 9.794255 8.331186 10.536252 9.186299 10.260685 45 H 1.080810 3.394705 2.126400 3.864054 3.379735 46 H 3.383384 1.079595 3.862247 2.141987 3.387869 47 H 2.140607 3.863087 1.080340 3.399831 2.151900 48 H 3.863846 2.141766 3.400010 1.080540 2.150475 31 32 33 34 35 31 C 0.000000 32 H 9.766645 0.000000 33 H 8.277658 3.312053 0.000000 34 H 9.837473 2.548649 1.772023 0.000000 35 H 8.184460 3.050883 4.245841 4.682896 0.000000 36 H 9.922517 2.508191 4.715602 4.508085 1.771227 37 H 9.046878 2.476876 4.895843 4.812801 1.768762 38 H 8.622263 4.024086 2.542262 3.483632 3.472180 39 H 10.338200 4.266232 4.486338 4.658938 3.426783 40 H 13.867498 4.521225 6.128776 4.721872 6.450643 41 H 12.808004 5.755358 6.561499 6.225144 5.457875 42 H 11.873374 4.657786 3.641407 2.544705 6.695201 43 H 6.613283 5.158276 4.621426 5.184177 5.888629 44 H 11.261293 6.845797 4.759564 5.177694 7.127595 45 H 4.571063 6.834457 5.898884 6.925078 6.628829 46 H 4.586112 5.547203 4.407965 5.875395 3.763172 47 H 2.666475 8.939970 7.665155 8.970620 8.114179 48 H 2.667182 8.018725 6.607973 8.209896 6.016840 36 37 38 39 40 36 H 0.000000 37 H 1.767793 0.000000 38 H 3.938493 4.805592 0.000000 39 H 3.028677 4.580701 2.385021 0.000000 40 H 4.964033 6.164932 5.963928 4.938186 0.000000 41 H 4.391944 6.158291 4.711430 2.496825 4.285403 42 H 6.177018 6.962505 4.549603 5.338003 4.209908 43 H 6.827454 5.658238 6.582637 8.226321 9.371371 44 H 7.116781 8.279722 3.741123 4.627567 6.603643 45 H 7.968590 6.744397 7.401922 9.172646 11.185631 46 H 5.465200 4.938277 4.292810 5.827239 9.405090 47 H 9.683926 8.533863 8.748369 10.583579 13.259155 48 H 7.769616 7.205913 6.353857 7.876325 11.816253 41 42 43 44 45 41 H 0.000000 42 H 6.140288 0.000000 43 H 10.392115 7.510209 0.000000 44 H 5.553685 4.159580 9.307575 0.000000 45 H 11.534640 9.222230 2.259182 10.240143 0.000000 46 H 8.297003 7.962841 4.767600 7.572838 4.281456 47 H 13.045034 11.150598 4.696655 11.463200 2.450545 48 H 10.306952 10.156421 6.317976 9.175330 4.944555 46 47 48 46 H 0.000000 47 H 4.942581 0.000000 48 H 2.476099 4.290861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2856767 0.0627422 0.0606054 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1317890196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0919885103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.006995 -0.004768 -0.008377 Rot= 1.000000 0.000619 0.000130 -0.000374 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3659 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3301 2942. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55744279 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000049830 0.000025429 -0.000407136 2 9 0.000063778 0.000227294 -0.000543313 3 9 -0.000741234 -0.000123644 -0.000186535 4 8 0.000676931 -0.000559753 0.000232770 5 7 -0.000149971 0.000981939 -0.000502439 6 7 0.000722875 0.000278235 -0.000477355 7 7 0.000487051 -0.000623494 -0.000563873 8 7 -0.001139842 0.001084328 0.000312000 9 7 0.000138906 0.000023385 -0.000017849 10 6 -0.000359027 -0.000626370 0.000384993 11 6 -0.000186606 0.000507973 -0.000179270 12 6 0.000564066 -0.000529386 -0.000454822 13 6 -0.000108747 0.000263822 -0.000267742 14 6 0.000122967 0.000246712 0.000181974 15 6 -0.000371833 0.000208113 0.000673560 16 6 0.000376848 -0.000108626 0.000853386 17 6 0.000233647 0.000395068 0.000449031 18 6 -0.000214141 -0.000237761 -0.000411116 19 6 -0.000457889 -0.000061756 -0.000233529 20 6 -0.000547855 -0.000028762 -0.000072431 21 6 0.000508257 -0.000306640 -0.001217779 22 6 -0.000209591 0.000030349 0.000226708 23 6 0.001213056 0.000229551 0.000351228 24 6 -0.000312216 0.000062497 -0.000268191 25 6 -0.000002718 -0.001196767 0.001575146 26 6 -0.000095268 -0.000023045 0.000051411 27 6 -0.000110013 -0.000295468 0.000755078 28 6 0.000223466 0.000112025 -0.000259035 29 6 0.000266575 0.000134087 -0.000269689 30 6 -0.000043825 -0.000093345 0.000321655 31 6 -0.000112959 0.000007778 -0.000104835 32 1 0.000031425 0.000067399 -0.000207823 33 1 -0.000012825 0.000007591 0.000084549 34 1 -0.000349426 -0.000197528 0.000245967 35 1 0.000065886 -0.000000912 -0.000263889 36 1 0.000116383 -0.000008986 0.000058443 37 1 0.000109277 -0.000005177 -0.000041587 38 1 0.000014130 0.000123197 0.000262653 39 1 -0.000243359 -0.000258273 -0.000197589 40 1 0.000071716 -0.000023160 -0.000005570 41 1 0.000115000 0.000007393 0.000048008 42 1 -0.000112976 0.000358869 0.000018875 43 1 -0.000145140 0.000018691 0.000023145 44 1 -0.000023608 -0.000104726 0.000139105 45 1 0.000024144 0.000038306 -0.000067983 46 1 -0.000065051 0.000016964 -0.000104297 47 1 -0.000055342 -0.000006748 -0.000026044 48 1 -0.000024752 -0.000036664 0.000102035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575146 RMS 0.000391299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353667 RMS 0.000294843 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.27D-04 DEPred=-1.94D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3475D-01 Trust test= 6.54D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00274 0.00413 0.00436 0.00782 Eigenvalues --- 0.01134 0.01206 0.01296 0.01457 0.01650 Eigenvalues --- 0.01720 0.01722 0.01740 0.01783 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02236 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02292 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03896 0.04446 Eigenvalues --- 0.04805 0.04946 0.05453 0.05666 0.05760 Eigenvalues --- 0.05827 0.06412 0.07018 0.09206 0.12615 Eigenvalues --- 0.14876 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16740 Eigenvalues --- 0.16813 0.17427 0.18119 0.21586 0.22012 Eigenvalues --- 0.22382 0.22498 0.23264 0.23634 0.23786 Eigenvalues --- 0.23869 0.24127 0.24543 0.24634 0.24773 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26656 0.28027 0.29684 0.29771 Eigenvalues --- 0.30096 0.30289 0.32691 0.33367 0.34558 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35455 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36221 0.36328 0.36421 Eigenvalues --- 0.36497 0.39077 0.41301 0.42131 0.42884 Eigenvalues --- 0.43397 0.43702 0.44979 0.45989 0.46247 Eigenvalues --- 0.47310 0.47387 0.47738 0.47980 0.48069 Eigenvalues --- 0.48329 0.48816 0.48894 0.49676 0.52254 Eigenvalues --- 0.53079 0.53546 0.55666 0.56866 0.59657 Eigenvalues --- 0.61747 0.65803 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.22977635D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64848 0.35152 Iteration 1 RMS(Cart)= 0.03766222 RMS(Int)= 0.00018316 Iteration 2 RMS(Cart)= 0.00044517 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29730 -0.00046 0.00093 -0.00271 -0.00177 3.29553 R2 3.23410 -0.00033 0.00102 -0.00250 -0.00149 3.23261 R3 2.55720 -0.00053 0.00092 -0.00232 -0.00140 2.55580 R4 2.52989 0.00077 -0.00139 0.00339 0.00201 2.53190 R5 2.65672 -0.00018 -0.00169 0.00261 0.00093 2.65764 R6 1.83566 0.00009 0.00007 0.00001 0.00007 1.83574 R7 2.55242 -0.00084 -0.00082 0.00029 -0.00053 2.55189 R8 2.72809 0.00045 -0.00055 0.00181 0.00126 2.72935 R9 2.53127 0.00012 0.00128 -0.00203 -0.00076 2.53051 R10 2.44583 0.00052 -0.00115 0.00257 0.00142 2.44724 R11 2.60000 -0.00034 -0.00095 0.00114 0.00019 2.60020 R12 2.49488 0.00026 0.00043 -0.00042 0.00000 2.49488 R13 2.49517 -0.00024 -0.00189 0.00298 0.00109 2.49626 R14 2.55549 -0.00032 -0.00093 0.00115 0.00022 2.55571 R15 2.19098 0.00013 -0.00038 0.00073 0.00035 2.19133 R16 2.93929 -0.00113 -0.00065 -0.00199 -0.00264 2.93665 R17 2.91746 -0.00066 -0.00061 -0.00068 -0.00129 2.91616 R18 2.88498 -0.00009 -0.00011 -0.00004 -0.00015 2.88483 R19 2.88441 -0.00008 -0.00025 0.00023 -0.00003 2.88438 R20 2.83531 -0.00037 -0.00063 0.00023 -0.00040 2.83491 R21 2.06164 -0.00019 0.00056 -0.00138 -0.00082 2.06082 R22 2.05709 -0.00000 0.00021 -0.00037 -0.00016 2.05693 R23 2.05050 0.00039 0.00036 0.00021 0.00057 2.05107 R24 2.62569 -0.00007 -0.00024 0.00030 0.00006 2.62575 R25 2.63195 -0.00011 -0.00041 0.00054 0.00014 2.63209 R26 2.05394 0.00022 -0.00001 0.00049 0.00048 2.05441 R27 2.05745 -0.00013 0.00008 -0.00041 -0.00033 2.05712 R28 2.05683 0.00003 0.00013 -0.00017 -0.00003 2.05680 R29 2.60798 0.00014 -0.00008 0.00035 0.00026 2.60824 R30 2.62228 0.00022 -0.00015 0.00060 0.00045 2.62273 R31 2.04028 -0.00009 0.00011 -0.00039 -0.00028 2.04001 R32 2.58548 0.00025 0.00008 0.00021 0.00029 2.58577 R33 2.77156 -0.00022 -0.00017 -0.00017 -0.00033 2.77123 R34 2.61468 -0.00024 -0.00003 -0.00032 -0.00035 2.61433 R35 2.03892 -0.00005 -0.00012 0.00011 -0.00001 2.03891 R36 2.61265 -0.00017 -0.00007 -0.00015 -0.00021 2.61243 R37 2.04040 -0.00008 -0.00010 0.00000 -0.00009 2.04031 R38 2.03565 -0.00010 0.00003 -0.00025 -0.00022 2.03543 R39 2.03417 -0.00007 -0.00021 0.00020 -0.00000 2.03417 R40 2.64306 0.00007 -0.00071 0.00134 0.00063 2.64369 R41 2.64427 -0.00051 -0.00094 0.00078 -0.00016 2.64411 R42 2.03553 -0.00016 -0.00023 0.00006 -0.00017 2.03536 R43 2.60979 0.00021 0.00016 0.00005 0.00022 2.61001 R44 2.04244 -0.00007 0.00036 -0.00077 -0.00042 2.04202 R45 2.61093 0.00026 0.00031 -0.00014 0.00017 2.61110 R46 2.04014 0.00011 0.00038 -0.00042 -0.00005 2.04009 R47 2.64409 -0.00023 -0.00073 0.00090 0.00017 2.64426 R48 2.04155 -0.00006 0.00008 -0.00026 -0.00018 2.04137 R49 2.64151 -0.00006 -0.00048 0.00075 0.00026 2.64178 R50 2.04192 -0.00011 0.00001 -0.00026 -0.00024 2.04168 R51 2.69618 0.00008 0.00077 -0.00118 -0.00041 2.69577 A1 1.55977 -0.00005 -0.00095 0.00142 0.00047 1.56024 A2 1.86646 -0.00035 -0.00022 -0.00125 -0.00147 1.86499 A3 2.09185 0.00001 -0.00051 0.00078 0.00027 2.09212 A4 1.91253 0.00010 -0.00051 0.00095 0.00043 1.91297 A5 2.26970 -0.00012 0.00077 -0.00182 -0.00105 2.26865 A6 1.95511 -0.00041 0.00055 -0.00206 -0.00152 1.95359 A7 1.79222 -0.00085 -0.00164 0.00011 -0.00154 1.79068 A8 1.79526 -0.00135 -0.00208 -0.00071 -0.00279 1.79247 A9 1.87786 -0.00069 -0.00172 0.00010 -0.00163 1.87623 A10 1.89792 0.00011 -0.00063 0.00041 -0.00022 1.89770 A11 1.92487 0.00070 0.00129 0.00343 0.00471 1.92958 A12 1.91727 0.00032 0.00047 -0.00118 -0.00071 1.91656 A13 1.90732 0.00052 0.00051 0.00224 0.00274 1.91006 A14 1.93765 -0.00097 0.00003 -0.00486 -0.00482 1.93283 A15 1.93978 0.00026 -0.00118 0.00290 0.00173 1.94151 A16 1.94834 -0.00026 -0.00146 0.00061 -0.00084 1.94750 A17 1.85167 -0.00005 0.00068 -0.00121 -0.00053 1.85114 A18 1.92363 -0.00007 -0.00097 0.00098 0.00002 1.92365 A19 1.91374 0.00006 0.00239 -0.00225 0.00013 1.91387 A20 1.88436 0.00007 0.00073 -0.00131 -0.00059 1.88377 A21 1.93045 -0.00062 0.00005 -0.00257 -0.00253 1.92793 A22 1.90128 0.00025 0.00109 -0.00046 0.00063 1.90192 A23 1.88350 0.00010 0.00019 -0.00126 -0.00107 1.88243 A24 1.88697 0.00018 -0.00161 0.00399 0.00238 1.88935 A25 1.95477 0.00013 -0.00033 0.00033 -0.00000 1.95477 A26 1.90626 -0.00003 0.00067 -0.00005 0.00062 1.90688 A27 2.14268 -0.00134 0.00068 -0.00520 -0.00452 2.13816 A28 2.10745 0.00126 -0.00058 0.00475 0.00417 2.11161 A29 2.03303 0.00008 -0.00010 0.00048 0.00038 2.03341 A30 1.91401 0.00019 -0.00201 0.00439 0.00238 1.91639 A31 1.93100 -0.00002 0.00002 -0.00016 -0.00014 1.93086 A32 1.92201 0.00001 0.00064 -0.00105 -0.00041 1.92160 A33 1.90240 -0.00009 0.00056 -0.00140 -0.00084 1.90156 A34 1.89893 -0.00010 0.00027 -0.00092 -0.00065 1.89827 A35 1.89501 0.00001 0.00055 -0.00093 -0.00038 1.89463 A36 1.98586 0.00029 0.00037 0.00028 0.00065 1.98651 A37 2.11910 -0.00041 0.00030 -0.00177 -0.00147 2.11763 A38 2.17819 0.00012 -0.00070 0.00155 0.00085 2.17904 A39 2.07526 -0.00033 0.00017 -0.00129 -0.00112 2.07414 A40 2.04751 0.00028 -0.00017 0.00112 0.00095 2.04846 A41 2.16040 0.00004 -0.00001 0.00016 0.00015 2.16055 A42 2.12956 -0.00016 -0.00008 -0.00033 -0.00042 2.12915 A43 2.05640 0.00040 -0.00131 0.00399 0.00268 2.05909 A44 2.09722 -0.00024 0.00139 -0.00366 -0.00228 2.09494 A45 1.99973 0.00013 -0.00033 0.00095 0.00062 2.00035 A46 2.07450 -0.00020 -0.00154 0.00206 0.00053 2.07503 A47 2.20892 0.00007 0.00186 -0.00300 -0.00115 2.20778 A48 2.04462 -0.00015 0.00047 -0.00133 -0.00086 2.04376 A49 2.11379 0.00003 0.00025 -0.00040 -0.00015 2.11365 A50 2.12477 0.00012 -0.00072 0.00173 0.00101 2.12577 A51 2.06750 -0.00000 0.00061 -0.00105 -0.00044 2.06706 A52 2.12329 -0.00010 0.00044 -0.00123 -0.00079 2.12250 A53 2.09239 0.00010 -0.00106 0.00228 0.00123 2.09362 A54 1.92406 0.00076 0.00164 -0.00035 0.00128 1.92534 A55 2.13923 -0.00005 -0.00034 0.00091 0.00056 2.13979 A56 2.21989 -0.00071 -0.00130 -0.00055 -0.00186 2.21804 A57 1.92430 0.00004 0.00036 -0.00059 -0.00023 1.92407 A58 2.10918 -0.00014 0.00025 -0.00101 -0.00075 2.10842 A59 2.24969 0.00010 -0.00061 0.00161 0.00100 2.25069 A60 2.06812 -0.00011 0.00030 -0.00084 -0.00053 2.06758 A61 2.08382 -0.00008 0.00058 -0.00123 -0.00065 2.08317 A62 2.13124 0.00019 -0.00088 0.00207 0.00118 2.13243 A63 2.12399 0.00024 0.00160 -0.00204 -0.00043 2.12356 A64 2.08311 -0.00015 -0.00146 0.00211 0.00064 2.08375 A65 2.07608 -0.00009 -0.00014 -0.00007 -0.00021 2.07587 A66 2.00053 0.00134 0.00256 -0.00004 0.00251 2.00304 A67 2.12479 -0.00063 -0.00096 -0.00033 -0.00129 2.12350 A68 2.15785 -0.00071 -0.00159 0.00037 -0.00122 2.15663 A69 2.10783 0.00005 0.00016 -0.00011 0.00004 2.10787 A70 2.09882 0.00000 -0.00050 0.00089 0.00040 2.09922 A71 2.07650 -0.00005 0.00033 -0.00077 -0.00044 2.07606 A72 2.10777 0.00011 -0.00058 0.00134 0.00076 2.10853 A73 2.07247 -0.00000 -0.00137 0.00245 0.00109 2.07355 A74 2.10294 -0.00011 0.00195 -0.00379 -0.00184 2.10110 A75 2.09048 -0.00001 0.00071 -0.00123 -0.00052 2.08996 A76 2.10052 -0.00001 0.00090 -0.00162 -0.00071 2.09980 A77 2.09218 0.00002 -0.00161 0.00285 0.00123 2.09341 A78 2.09033 -0.00001 0.00138 -0.00244 -0.00106 2.08928 A79 2.10126 -0.00002 0.00020 -0.00042 -0.00022 2.10104 A80 2.09159 0.00003 -0.00158 0.00286 0.00128 2.09286 A81 2.09386 -0.00005 -0.00153 0.00251 0.00099 2.09485 A82 2.09354 0.00010 0.00045 -0.00050 -0.00004 2.09349 A83 2.09578 -0.00005 0.00107 -0.00202 -0.00094 2.09484 A84 3.14256 -0.00011 -0.00077 -0.00322 -0.00399 3.13857 A85 3.14125 0.00002 -0.00003 0.00078 0.00075 3.14200 D1 0.00375 0.00005 0.00050 0.00184 0.00234 0.00609 D2 -3.12976 -0.00001 0.00320 -0.00605 -0.00285 -3.13262 D3 -0.00202 -0.00011 -0.00092 -0.00269 -0.00361 -0.00563 D4 3.13355 -0.00002 -0.00071 0.00013 -0.00059 3.13297 D5 -2.88602 0.00030 0.00863 -0.00712 0.00151 -2.88451 D6 -0.81024 0.00036 0.00788 -0.00825 -0.00037 -0.81061 D7 1.31825 -0.00032 0.00832 -0.01184 -0.00351 1.31474 D8 3.02390 0.00004 0.00003 0.00130 0.00132 3.02522 D9 0.01270 0.00015 0.00172 0.00216 0.00388 0.01659 D10 -1.03044 0.00010 0.00255 0.00311 0.00565 -1.02479 D11 1.04123 0.00010 0.00128 0.00616 0.00744 1.04868 D12 3.10892 0.00026 0.00280 0.00513 0.00793 3.11685 D13 1.95043 -0.00001 0.00031 0.00235 0.00266 1.95309 D14 -2.26108 -0.00001 -0.00096 0.00540 0.00445 -2.25663 D15 -0.19339 0.00015 0.00056 0.00438 0.00493 -0.18846 D16 -0.01871 -0.00020 -0.00196 -0.00287 -0.00482 -0.02353 D17 3.12205 0.00003 -0.00224 0.00438 0.00215 3.12420 D18 -3.01245 -0.00009 0.00012 -0.00219 -0.00207 -3.01452 D19 0.12831 0.00014 -0.00016 0.00506 0.00490 0.13321 D20 -0.00435 0.00002 0.00007 -0.00042 -0.00035 -0.00471 D21 3.12884 0.00008 -0.00272 0.00776 0.00504 3.13389 D22 0.00278 -0.00011 -0.00083 -0.00175 -0.00258 0.00020 D23 -3.13106 -0.00008 0.00036 -0.00268 -0.00231 -3.13337 D24 -0.00292 -0.00007 -0.00104 -0.00078 -0.00182 -0.00475 D25 3.13238 -0.00005 -0.00087 0.00004 -0.00083 3.13155 D26 0.01565 0.00013 0.00120 0.00220 0.00339 0.01905 D27 -3.12506 -0.00011 0.00149 -0.00547 -0.00397 -3.12903 D28 -0.00784 -0.00003 -0.00006 -0.00085 -0.00091 -0.00875 D29 3.14018 -0.00006 -0.00024 -0.00169 -0.00193 3.13825 D30 -0.92911 -0.00006 0.01718 0.00710 0.02428 -0.90484 D31 1.22634 -0.00015 0.01403 0.01093 0.02496 1.25130 D32 -3.00832 -0.00024 0.01454 0.00896 0.02349 -2.98483 D33 -2.99245 0.00003 0.01867 0.00721 0.02588 -2.96657 D34 -0.83700 -0.00007 0.01552 0.01104 0.02656 -0.81044 D35 1.21153 -0.00015 0.01603 0.00907 0.02509 1.23662 D36 1.16099 0.00068 0.01800 0.01254 0.03054 1.19153 D37 -2.96675 0.00059 0.01485 0.01638 0.03123 -2.93552 D38 -0.91822 0.00050 0.01536 0.01440 0.02976 -0.88847 D39 1.28657 0.00041 0.00530 0.00144 0.00673 1.29330 D40 -0.79378 0.00037 0.00492 0.00106 0.00598 -0.78779 D41 -2.89483 0.00020 0.00535 -0.00171 0.00364 -2.89119 D42 -2.94573 -0.00017 0.00312 0.00112 0.00423 -2.94150 D43 1.25711 -0.00021 0.00274 0.00074 0.00348 1.26059 D44 -0.84394 -0.00038 0.00317 -0.00203 0.00114 -0.84280 D45 -0.83414 0.00008 0.00409 -0.00002 0.00406 -0.83007 D46 -2.91448 0.00003 0.00371 -0.00040 0.00331 -2.91117 D47 1.26765 -0.00013 0.00414 -0.00317 0.00097 1.26862 D48 -3.03055 0.00007 0.01239 -0.01025 0.00215 -3.02840 D49 0.11959 -0.00003 0.01253 -0.01604 -0.00350 0.11610 D50 1.19174 0.00018 0.01343 -0.01377 -0.00035 1.19139 D51 -1.94131 0.00007 0.01356 -0.01955 -0.00599 -1.94730 D52 -0.92571 0.00005 0.01248 -0.01065 0.00183 -0.92388 D53 2.22443 -0.00006 0.01262 -0.01644 -0.00382 2.22062 D54 1.13714 -0.00015 -0.00281 -0.00361 -0.00643 1.13071 D55 -0.96191 -0.00015 -0.00223 -0.00460 -0.00683 -0.96874 D56 -3.05694 -0.00015 -0.00335 -0.00265 -0.00600 -3.06293 D57 -1.03238 0.00005 0.00057 -0.00716 -0.00659 -1.03897 D58 -3.13142 0.00005 0.00115 -0.00815 -0.00699 -3.13842 D59 1.05674 0.00005 0.00003 -0.00620 -0.00616 1.05057 D60 -3.10440 -0.00003 -0.00121 -0.00476 -0.00596 -3.11036 D61 1.07974 -0.00002 -0.00062 -0.00574 -0.00637 1.07337 D62 -1.01529 -0.00002 -0.00174 -0.00379 -0.00554 -1.02082 D63 1.88854 -0.00017 -0.00089 -0.00829 -0.00918 1.87936 D64 -1.24405 -0.00024 0.00210 -0.01707 -0.01497 -1.25902 D65 -2.23008 -0.00008 -0.00413 -0.00340 -0.00753 -2.23761 D66 0.92052 -0.00015 -0.00114 -0.01218 -0.01332 0.90720 D67 -0.14017 -0.00001 -0.00135 -0.00636 -0.00772 -0.14789 D68 3.01042 -0.00007 0.00164 -0.01515 -0.01350 2.99692 D69 0.01090 -0.00001 0.00095 -0.00290 -0.00194 0.00896 D70 -3.13798 -0.00008 0.00039 -0.00420 -0.00379 3.14142 D71 -3.13890 0.00010 0.00081 0.00268 0.00348 -3.13542 D72 -0.00460 0.00003 0.00026 0.00138 0.00163 -0.00296 D73 3.13505 0.00008 -0.00044 0.00455 0.00412 3.13916 D74 -0.00396 0.00018 0.00070 0.00606 0.00678 0.00282 D75 0.00149 -0.00002 -0.00032 -0.00086 -0.00118 0.00031 D76 -3.13752 0.00009 0.00083 0.00065 0.00148 -3.13604 D77 3.13917 -0.00010 -0.00075 -0.00219 -0.00293 3.13624 D78 -0.00006 -0.00008 -0.00024 -0.00232 -0.00256 -0.00262 D79 0.00476 -0.00003 -0.00020 -0.00090 -0.00110 0.00366 D80 -3.13447 -0.00001 0.00030 -0.00104 -0.00074 -3.13520 D81 0.00118 0.00000 0.00033 -0.00009 0.00025 0.00142 D82 -3.14151 0.00004 0.00018 0.00115 0.00132 -3.14020 D83 3.14012 -0.00010 -0.00085 -0.00162 -0.00246 3.13767 D84 -0.00257 -0.00007 -0.00100 -0.00039 -0.00139 -0.00395 D85 0.00008 0.00014 0.00119 0.00309 0.00428 0.00436 D86 -3.13487 0.00005 0.00095 0.00000 0.00095 -3.13392 D87 3.13322 0.00011 -0.00013 0.00413 0.00400 3.13722 D88 -0.00173 0.00002 -0.00037 0.00104 0.00067 -0.00106 D89 -3.01327 -0.00005 0.00032 -0.00359 -0.00327 -3.01654 D90 0.13085 -0.00009 0.00043 -0.00540 -0.00498 0.12587 D91 0.13710 -0.00002 0.00168 -0.00466 -0.00298 0.13412 D92 -3.00197 -0.00006 0.00179 -0.00648 -0.00469 -3.00666 D93 3.14148 -0.00001 -0.00036 0.00044 0.00007 3.14155 D94 -0.00180 0.00001 0.00021 -0.00014 0.00006 -0.00173 D95 -0.00250 -0.00003 -0.00087 0.00057 -0.00030 -0.00280 D96 3.13741 -0.00001 -0.00030 -0.00001 -0.00031 3.13711 D97 3.13887 0.00002 0.00030 0.00003 0.00033 3.13920 D98 -0.00103 -0.00000 -0.00027 0.00062 0.00034 -0.00069 D99 -0.00165 -0.00001 0.00045 -0.00118 -0.00072 -0.00237 D100 -3.14154 -0.00003 -0.00012 -0.00059 -0.00071 3.14093 D101 -3.13386 -0.00005 0.00029 -0.00220 -0.00191 -3.13577 D102 0.01675 -0.00004 0.00091 -0.00298 -0.00207 0.01468 D103 0.00522 -0.00001 0.00018 -0.00039 -0.00021 0.00501 D104 -3.12735 0.00000 0.00080 -0.00117 -0.00037 -3.12773 D105 3.13514 0.00004 -0.00040 0.00234 0.00194 3.13708 D106 -0.00326 0.00003 -0.00044 0.00182 0.00138 -0.00188 D107 -0.00400 0.00000 -0.00030 0.00058 0.00028 -0.00372 D108 3.14079 -0.00001 -0.00034 0.00006 -0.00028 3.14050 D109 -0.00293 0.00000 0.00006 -0.00014 -0.00008 -0.00301 D110 -3.14014 0.00001 0.00023 -0.00005 0.00018 -3.13996 D111 3.12976 -0.00001 -0.00056 0.00065 0.00009 3.12984 D112 -0.00746 0.00000 -0.00039 0.00073 0.00035 -0.00711 D113 0.00051 0.00000 0.00018 -0.00023 -0.00006 0.00045 D114 -3.13915 -0.00001 -0.00002 -0.00042 -0.00043 -3.13959 D115 3.13886 0.00002 0.00022 0.00030 0.00052 3.13937 D116 -0.00081 0.00000 0.00002 0.00012 0.00014 -0.00067 D117 -0.00064 0.00001 -0.00018 0.00048 0.00030 -0.00034 D118 -3.14087 0.00002 0.00004 0.00069 0.00073 -3.14014 D119 3.13660 -0.00001 -0.00035 0.00038 0.00004 3.13663 D120 -0.00363 0.00001 -0.00013 0.00059 0.00046 -0.00317 D121 0.00184 -0.00001 0.00006 -0.00030 -0.00023 0.00161 D122 -3.14112 -0.00002 -0.00015 -0.00050 -0.00066 3.14141 D123 3.14152 0.00001 0.00026 -0.00012 0.00014 -3.14153 D124 -0.00144 -0.00001 0.00004 -0.00033 -0.00029 -0.00173 Item Value Threshold Converged? Maximum Force 0.001354 0.000002 NO RMS Force 0.000295 0.000001 NO Maximum Displacement 0.175154 0.000006 NO RMS Displacement 0.037711 0.000004 NO Predicted change in Energy=-6.202805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.737032 -1.624249 2.590317 2 9 0 -3.534131 -0.885997 1.753136 3 9 0 -6.947612 -0.940193 -1.439495 4 8 0 -0.788940 0.278225 -1.257373 5 7 0 -2.142759 1.986857 0.770850 6 7 0 1.553741 -1.050908 0.235175 7 7 0 -1.938287 2.720356 -0.344385 8 7 0 -3.748123 3.466414 0.767329 9 7 0 8.637959 0.866161 -1.694744 10 6 0 -1.498347 -0.199287 -0.140867 11 6 0 -0.872105 -1.563173 0.262345 12 6 0 -1.340966 0.810664 1.015244 13 6 0 -2.971597 -0.399296 -0.487282 14 6 0 -0.786658 -2.507579 -0.933706 15 6 0 0.482926 -1.386754 0.881436 16 6 0 -3.923691 -0.737649 0.466506 17 6 0 -3.427168 -0.251519 -1.795192 18 6 0 2.646667 -0.955711 1.065675 19 6 0 -5.261494 -0.924583 0.183043 20 6 0 -4.761048 -0.431176 -2.133907 21 6 0 -3.231930 2.433605 1.409038 22 6 0 2.388335 -1.229666 2.381175 23 6 0 -5.654976 -0.765076 -1.133634 24 6 0 3.941082 -0.573324 0.492258 25 6 0 -2.925401 3.595854 -0.298234 26 6 0 5.117032 -0.601463 1.249555 27 6 0 4.006801 -0.168405 -0.845460 28 6 0 6.325297 -0.230825 0.692493 29 6 0 5.210022 0.203195 -1.414110 30 6 0 6.377547 0.174597 -0.645748 31 6 0 7.623487 0.556622 -1.226006 32 1 0 -1.533928 -1.987403 1.018185 33 1 0 -0.293803 1.102009 1.073222 34 1 0 -1.648719 0.390036 1.967297 35 1 0 -0.102754 -2.101972 -1.675091 36 1 0 -1.766247 -2.637912 -1.390244 37 1 0 -0.420433 -3.481893 -0.615548 38 1 0 -1.018914 1.216778 -1.356906 39 1 0 -2.706401 0.006050 -2.556458 40 1 0 -5.965197 -1.181295 0.959592 41 1 0 -5.107301 -0.316303 -3.150094 42 1 0 -3.595886 1.986233 2.318733 43 1 0 3.062939 -1.218492 3.219924 44 1 0 -3.047438 4.350929 -1.056551 45 1 0 5.093260 -0.922866 2.280967 46 1 0 3.098207 -0.148467 -1.428153 47 1 0 7.229026 -0.256816 1.283702 48 1 0 5.252490 0.516482 -2.447231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414603 0.000000 3 F 8.704084 4.674151 0.000000 4 O 4.555515 4.237293 6.280681 0.000000 5 N 4.964246 3.339774 6.044821 2.977572 0.000000 6 N 2.557817 5.312048 8.665436 3.079358 4.814466 7 N 5.886034 4.466777 6.300176 2.849307 1.350400 8 N 7.025293 4.467784 5.875797 4.797992 2.183184 9 N 9.326765 12.771755 15.691975 9.455336 11.115709 10 C 3.806153 2.864129 5.650652 1.406364 2.454734 11 C 2.830637 3.125285 6.340043 2.388976 3.804714 12 C 3.567595 2.869341 6.365982 2.398543 1.444309 13 C 4.972529 2.360677 4.124073 2.411652 2.821984 14 C 3.939624 4.171002 6.377294 2.804544 4.994444 15 C 1.743918 4.140938 7.797373 2.994044 4.276412 16 C 5.197977 1.352472 3.580219 3.718927 3.269140 17 C 6.201422 3.606193 3.604763 2.744107 3.639314 18 C 2.533414 6.219303 9.915963 4.326956 5.628875 19 C 6.501293 2.334623 2.340057 4.850288 4.306798 20 C 7.346468 4.101376 2.349972 4.129068 4.597818 21 C 5.797780 3.351043 5.770871 4.209942 1.339090 22 C 1.710625 5.965580 10.091641 5.060419 5.785324 23 C 7.447399 3.584138 1.339823 4.978162 4.851377 24 C 3.971427 7.587252 11.064806 5.114631 6.606456 25 C 7.000472 4.966453 6.168985 4.060920 2.084308 26 C 4.693414 8.670477 12.365329 6.476036 7.722248 27 C 4.961394 8.008327 10.997623 4.834075 6.713770 28 C 6.063998 9.937935 13.461750 7.394152 8.753984 29 C 6.275558 9.363653 12.211308 6.001478 7.875207 30 C 6.747101 10.252847 13.395247 7.193286 8.825341 31 C 8.169687 11.638251 14.649333 8.417091 10.070381 32 H 2.785810 2.398762 6.036954 3.296399 4.028224 33 H 3.285830 3.861888 7.399832 2.521002 2.071961 34 H 3.183914 2.286680 6.438479 3.339194 2.055577 35 H 4.373461 5.000568 6.946749 2.512107 5.182931 36 H 4.810279 4.009422 5.452635 3.078415 5.118650 37 H 3.881770 4.695153 7.052886 3.832261 5.898791 38 H 5.170624 4.518887 6.309422 0.971430 2.526538 39 H 6.403467 4.478112 4.486742 2.332028 3.913089 40 H 6.911971 2.574295 2.603630 5.817110 4.968283 41 H 8.295737 5.180837 2.588848 4.752272 5.428338 42 H 5.646549 2.928041 5.824287 4.856415 2.123092 43 H 2.443541 6.766340 11.045306 6.092892 6.585706 44 H 7.957676 5.962936 6.584373 4.661336 3.121966 45 H 4.423161 8.643601 12.602568 6.968697 7.943985 46 H 4.888883 7.392730 10.076975 3.914223 6.071486 47 H 6.761886 10.791746 14.451985 8.427995 9.650256 48 H 7.095701 9.839448 12.328014 6.162094 8.198034 6 7 8 9 10 6 N 0.000000 7 N 5.172290 0.000000 8 N 6.985639 2.251225 0.000000 9 N 7.588536 10.822129 12.893337 0.000000 10 C 3.190910 2.959609 4.395870 10.309918 0.000000 11 C 2.479493 4.455726 5.815775 10.008656 1.554009 12 C 3.528922 2.419154 3.592892 10.340506 1.543166 13 C 4.628739 3.289434 4.137724 11.740576 1.526588 14 C 2.994268 5.385615 6.881307 10.039158 2.542303 15 C 1.295026 4.922729 6.439568 8.844032 2.525989 16 C 5.491258 4.069051 4.218467 12.846722 2.557544 17 C 5.437910 3.626796 4.526870 12.117202 2.541627 18 C 1.375965 6.043471 7.780587 6.843588 4.382814 19 C 6.816606 4.960592 4.681083 14.139578 3.846070 20 C 6.772975 4.593748 4.963304 13.468829 3.830300 21 C 6.035100 2.197778 1.320962 12.368694 3.512782 22 C 2.309506 6.461502 7.893907 7.750059 4.746438 23 C 7.343088 5.156058 5.015502 14.396658 4.310832 24 C 2.448178 6.790823 8.690168 5.377337 5.488910 25 C 6.476082 1.320235 1.352423 11.962975 4.057627 26 C 3.732024 7.959438 9.765814 4.818687 6.771872 27 C 2.822071 6.628732 8.715035 4.820709 5.550140 28 C 4.863067 8.835803 10.730749 3.500098 7.867966 29 C 4.202535 7.653675 9.780370 3.502718 6.839982 30 C 5.054403 8.702000 10.740672 2.586139 7.900911 31 C 6.446783 9.843095 11.906040 1.159605 9.217200 32 H 3.320216 4.917632 5.891494 10.907342 2.131203 33 H 2.958174 2.707948 4.197178 9.353803 2.149025 34 H 3.915651 3.295165 3.912994 10.929455 2.194144 35 H 2.738216 5.328678 7.089503 9.230941 2.814557 36 H 4.022796 5.462093 6.770949 10.982657 2.753109 37 H 3.245117 6.391034 7.827186 10.105677 3.487510 38 H 3.780962 2.032534 4.125751 9.669140 1.927134 39 H 5.201844 3.584790 4.909874 11.409507 2.708622 40 H 7.554880 5.756669 5.153017 14.982981 4.704051 41 H 7.507940 5.209217 5.612710 13.872578 4.700392 42 H 6.331201 3.221609 2.149643 12.923990 3.902025 43 H 3.348805 7.295964 8.622884 7.718846 5.756651 44 H 7.212437 2.096703 2.144730 12.210626 4.893120 45 H 4.090214 8.343152 9.986336 5.618878 7.059612 46 H 2.442628 5.896691 8.047343 5.638209 4.773677 47 H 5.825705 9.775164 11.602882 3.480993 8.843061 48 H 4.830399 7.809372 10.002326 3.485672 7.169759 11 12 13 14 15 11 C 0.000000 12 C 2.534126 0.000000 13 C 2.514839 2.525974 0.000000 14 C 1.526349 3.887982 3.068893 0.000000 15 C 1.500169 2.858869 3.844761 2.482505 0.000000 16 C 3.167861 3.060859 1.389488 3.864482 4.473452 17 C 3.533021 3.657734 1.392843 3.578303 4.872568 18 C 3.660070 4.361633 5.855438 4.265388 2.213938 19 C 4.436307 4.367400 2.443132 4.876184 5.805146 20 C 4.706094 4.812097 2.431980 4.641951 6.124107 21 C 4.780995 2.522847 3.418937 5.990251 5.354779 22 C 3.902709 4.465019 6.135668 4.764670 2.429913 23 C 5.045946 5.070633 2.784258 5.174631 6.490056 24 C 4.919292 5.485341 6.983904 5.303418 3.573790 25 C 5.580845 3.463082 3.999887 6.498456 6.150991 26 C 6.145668 6.614736 8.275469 6.576736 4.714566 27 C 5.193875 5.746251 6.991397 5.334488 4.109044 28 C 7.332311 7.743414 9.372966 7.642515 5.958622 29 C 6.551552 7.013289 8.255961 6.598428 5.490256 30 C 7.510122 7.920790 9.368081 7.655247 6.286228 31 C 8.881656 9.243871 10.663737 8.955741 7.694520 32 H 1.090539 2.804715 2.618283 2.153805 2.108834 33 H 2.845198 1.088482 3.443787 4.159302 2.614198 34 H 2.706477 1.085378 2.897932 4.189885 2.979931 35 H 2.153106 4.153856 3.541222 1.087148 2.718526 36 H 2.164626 4.226100 2.698075 1.088581 3.432885 37 H 2.157821 4.683259 4.003410 1.088409 2.728850 38 H 3.220506 2.428114 2.679722 3.755512 3.747542 39 H 3.711166 3.907540 2.125117 3.554865 4.891913 40 H 5.154761 5.035326 3.415642 5.671056 6.451868 41 H 5.579991 5.727597 3.414482 5.327478 6.974935 42 H 4.924023 2.857571 3.735533 6.218076 5.484485 43 H 4.934639 5.326582 7.129522 5.808080 3.486160 44 H 6.438025 4.442730 4.784815 7.222558 7.010012 45 H 6.330119 6.782805 8.542788 6.886136 4.840357 46 H 4.541207 5.157167 6.147411 4.571877 3.702330 47 H 8.269103 8.640390 10.354196 8.615916 6.851893 48 H 7.012663 7.453116 8.503861 6.921489 6.119728 16 17 18 19 20 16 C 0.000000 17 C 2.366037 0.000000 18 C 6.601224 6.750697 0.000000 19 C 1.380222 2.780500 7.957326 0.000000 20 C 2.749043 1.387891 8.086205 2.421189 0.000000 21 C 3.379904 4.185104 6.794355 4.110915 4.805999 22 C 6.614356 7.226263 1.368331 7.965221 8.493364 23 C 2.357658 2.380026 8.590144 1.383441 1.382440 24 C 7.866531 7.721858 1.466470 9.214467 9.090876 25 C 4.512278 4.158717 7.322905 5.111096 4.791269 26 C 9.075592 9.077240 2.502400 10.438183 10.442858 27 C 8.058411 7.494851 2.474318 9.355796 8.865908 28 C 10.264000 10.064770 3.767896 11.618717 11.442716 29 C 9.372653 8.657542 3.750091 10.652485 10.017124 30 C 10.401192 9.881054 4.257467 11.720170 11.253883 31 C 11.742106 11.094776 5.683985 13.046154 12.456996 32 H 2.752671 3.809559 4.306277 3.965072 4.771984 33 H 4.114430 4.458454 3.588960 5.438516 5.708994 34 H 2.949499 4.210795 4.590675 4.238388 5.213526 35 H 4.587742 3.806617 4.047842 5.608165 4.970089 36 H 3.422439 2.935560 5.323077 4.198510 3.793621 37 H 4.579797 4.568078 4.314535 5.532944 5.518445 38 H 3.947448 2.854414 4.901539 4.995634 4.162097 39 H 3.342632 1.079525 6.534536 3.859980 2.142730 40 H 2.146556 3.859392 8.615471 1.078946 3.403290 41 H 3.828610 2.159352 8.849043 3.391693 1.079686 42 H 3.310247 4.686190 7.013891 3.975962 5.198795 43 H 7.524993 8.258809 2.209780 8.865959 9.513052 44 H 5.383414 4.676784 8.067657 5.854030 5.192849 45 H 9.199563 9.469079 2.732001 10.565142 10.809267 46 H 7.296843 6.536501 2.659832 8.548854 7.895942 47 H 11.192948 11.092073 4.640474 12.556690 12.468854 48 H 9.709017 8.737932 4.614994 10.933384 10.063160 21 22 23 24 25 21 C 0.000000 22 C 6.778789 0.000000 23 C 4.750568 8.790027 0.000000 24 C 7.831616 2.531762 9.734712 0.000000 25 C 2.087955 7.661635 5.212119 8.071896 0.000000 26 C 8.884944 3.020098 11.033699 1.398981 9.202926 27 C 8.015762 3.762563 9.684472 1.399202 7.907245 28 C 9.947523 4.398751 12.130421 2.416999 10.059843 29 C 9.176679 4.941579 10.911663 2.418146 8.884842 30 C 10.083020 5.200772 12.079016 2.791201 9.918196 31 C 11.327250 6.603742 13.344400 4.217738 11.017111 32 H 4.751977 4.220907 4.807020 5.679081 5.902704 33 H 3.243225 3.786992 6.090845 4.591134 3.876269 34 H 2.644690 4.369500 5.196167 5.860860 4.127931 35 H 6.314670 4.839394 5.736518 4.835988 6.506020 36 H 5.975324 5.785094 4.323838 6.354522 6.433970 37 H 6.855406 4.684235 5.920300 5.358155 7.514656 38 H 3.745471 5.618512 5.046847 5.587972 3.227303 39 H 4.679141 7.201635 3.363504 7.336169 4.246672 40 H 4.554147 8.473767 2.156634 9.935914 5.800313 41 H 5.644882 9.360220 2.137160 9.757357 5.310250 42 H 1.077103 6.793880 4.871180 8.166592 3.144669 43 H 7.499500 1.076437 9.755055 2.937267 8.450774 44 H 3.128785 8.515199 5.742709 8.688296 1.077069 45 H 9.018588 2.724112 11.278695 2.156194 9.558767 46 H 7.401849 4.022921 8.779815 2.139841 7.181957 47 H 10.802114 5.057981 13.118664 3.396636 10.975335 48 H 9.514807 5.879279 11.060775 3.398244 8.998813 26 27 28 29 30 26 C 0.000000 27 C 2.410236 0.000000 28 C 1.381158 2.782916 0.000000 29 C 2.784104 1.381735 2.422806 0.000000 30 C 2.404858 2.403741 1.399281 1.397967 0.000000 31 C 3.708353 3.708220 2.446632 2.446448 1.426538 32 H 6.797767 6.122223 8.059719 7.496376 8.368653 33 H 5.675389 4.877549 6.762684 6.106290 6.951392 34 H 6.875580 6.341007 8.099107 7.649258 8.443658 35 H 6.168569 4.616862 7.101161 5.797197 6.945258 36 H 7.648215 6.302645 8.695111 7.532648 8.647882 37 H 6.514522 5.534660 7.601664 6.776400 7.719026 38 H 6.910099 5.238141 7.760994 6.311122 7.503300 39 H 8.721290 6.930009 9.601217 8.000848 9.284251 40 H 11.101174 10.184542 12.330084 11.508118 12.520339 41 H 11.134415 9.402131 12.061388 10.475240 11.764967 42 H 9.151735 8.512076 10.295139 9.729201 10.561228 43 H 2.912452 4.303592 4.243392 5.301456 5.279275 44 H 9.823587 8.380407 10.578270 9.247550 10.317017 45 H 1.080590 3.394723 2.126049 3.864614 3.379272 46 H 3.383930 1.079571 3.862388 2.140941 3.386827 47 H 2.140202 3.863144 1.080244 3.400908 2.152652 48 H 3.864502 2.141607 3.401066 1.080412 2.151274 31 32 33 34 35 31 C 0.000000 32 H 9.765588 0.000000 33 H 8.262407 3.329476 0.000000 34 H 9.808096 2.562461 1.772590 0.000000 35 H 8.183190 3.052068 4.225544 4.676227 0.000000 36 H 9.919634 2.505527 4.714209 4.522761 1.770756 37 H 9.021469 2.478399 4.886731 4.813690 1.768540 38 H 8.668566 4.021576 2.538598 3.482884 3.457556 39 H 10.429756 4.257537 4.494032 4.661597 3.464036 40 H 13.872618 4.504374 6.114826 4.702822 6.492876 41 H 12.904924 5.738999 6.558793 6.216783 5.514502 42 H 11.852565 4.661854 3.638256 2.542206 6.698211 43 H 6.611802 5.154617 4.610941 5.133825 5.896043 44 H 11.326699 6.838837 4.761713 5.175784 7.119950 45 H 4.570536 6.829896 5.880409 6.875782 6.636207 46 H 4.584341 5.551840 4.396168 5.861089 3.758099 47 H 2.667568 8.936151 7.647461 8.927489 8.118747 48 H 2.667326 8.020849 6.595286 8.193334 6.010919 36 37 38 39 40 36 H 0.000000 37 H 1.767392 0.000000 38 H 3.926609 4.794299 0.000000 39 H 3.038829 4.599840 2.398416 0.000000 40 H 5.027389 6.206306 5.965118 4.938840 0.000000 41 H 4.432785 6.197711 4.720250 2.494120 4.286457 42 H 6.203774 6.970934 4.554467 5.336646 4.182599 43 H 6.825647 5.654000 6.598442 8.255385 9.306865 44 H 7.113136 8.273375 3.745400 4.609121 6.571427 45 H 7.966932 6.733441 7.427709 9.224872 11.140120 46 H 5.464585 4.914558 4.338162 5.915270 9.429387 47 H 9.681660 8.516013 8.784805 10.654981 13.230541 48 H 7.767245 7.178030 6.403884 7.975990 11.845902 41 42 43 44 45 41 H 0.000000 42 H 6.123243 0.000000 43 H 10.399226 7.444620 0.000000 44 H 5.514436 4.157538 9.308244 0.000000 45 H 11.572198 9.163271 2.256377 10.257821 0.000000 46 H 8.385917 7.962850 4.769782 7.625719 4.282231 47 H 13.109044 11.103210 4.693618 11.502773 2.449419 48 H 10.416948 10.157182 6.318300 9.248015 4.944990 46 47 48 46 H 0.000000 47 H 4.942627 0.000000 48 H 2.474190 4.292382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900487 0.0625627 0.0604148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.5447821621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.5049394238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.001971 -0.000216 0.005251 Rot= 1.000000 0.000445 -0.000148 0.000270 Ang= 0.06 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3242 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2375 715. Error on total polarization charges = 0.00969 SCF Done: E(RPW6B95D3) = -1797.55748886 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000203031 0.000093080 -0.000112281 2 9 -0.000180917 -0.000125511 0.000056965 3 9 -0.000014019 -0.000024597 0.000017797 4 8 -0.000109016 -0.000405410 0.000217671 5 7 -0.000035289 0.000349196 -0.000250708 6 7 0.000184242 0.000103426 0.000095222 7 7 0.000289695 -0.000190387 -0.000013244 8 7 -0.000288960 0.000018920 -0.000010532 9 7 -0.000317600 -0.000036965 0.000023451 10 6 -0.000011246 -0.000370648 0.000181846 11 6 0.000089066 0.000225694 -0.000272861 12 6 -0.000008992 0.000225664 -0.000177835 13 6 0.000158793 0.000058238 -0.000776864 14 6 0.000087538 0.000279108 0.000040504 15 6 0.000274224 -0.000359309 0.000090563 16 6 -0.000072678 -0.000055740 0.000166604 17 6 0.000350909 0.000004018 0.000546130 18 6 -0.000161806 0.000186320 -0.000327719 19 6 -0.000119160 -0.000022364 -0.000141588 20 6 -0.000217391 -0.000051653 0.000071933 21 6 0.000355785 0.000486302 -0.000363649 22 6 0.000046039 -0.000183530 0.000094185 23 6 0.000149728 0.000079332 0.000003609 24 6 -0.000031410 0.000056386 -0.000279880 25 6 -0.000213857 -0.000404354 0.000673678 26 6 -0.000137723 0.000096430 -0.000280659 27 6 -0.000160133 -0.000207919 0.000488134 28 6 -0.000146062 0.000059543 -0.000322426 29 6 0.000217370 -0.000049876 0.000321178 30 6 -0.000039707 -0.000002506 0.000058166 31 6 0.000635801 0.000076507 -0.000013597 32 1 0.000078151 -0.000139494 0.000022252 33 1 0.000010077 -0.000006608 0.000009734 34 1 -0.000065096 0.000049316 0.000033926 35 1 -0.000036930 0.000032332 0.000079475 36 1 -0.000171274 0.000065864 -0.000032484 37 1 0.000027007 -0.000040289 0.000009742 38 1 -0.000035532 0.000059947 0.000080217 39 1 0.000098275 -0.000029848 -0.000064106 40 1 0.000017924 0.000001496 -0.000058109 41 1 0.000004622 0.000009378 0.000073665 42 1 -0.000125024 0.000118050 0.000004523 43 1 -0.000075243 0.000015465 -0.000069122 44 1 -0.000025317 -0.000014937 0.000063285 45 1 -0.000027859 -0.000023704 0.000067437 46 1 -0.000168787 -0.000044869 0.000025612 47 1 0.000053170 0.000039469 -0.000104451 48 1 0.000071643 0.000001040 0.000054615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776864 RMS 0.000196605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600681 RMS 0.000163240 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-05 DEPred=-6.20D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 8.4853D-01 2.8153D-01 Trust test= 7.43D-01 RLast= 9.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00306 0.00372 0.00439 0.00759 Eigenvalues --- 0.01086 0.01193 0.01320 0.01456 0.01653 Eigenvalues --- 0.01720 0.01736 0.01755 0.01788 0.01840 Eigenvalues --- 0.02030 0.02114 0.02121 0.02182 0.02189 Eigenvalues --- 0.02201 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02314 0.02319 0.02329 0.02347 0.02416 Eigenvalues --- 0.02525 0.02574 0.02602 0.03963 0.04476 Eigenvalues --- 0.04804 0.05348 0.05472 0.05682 0.05743 Eigenvalues --- 0.05834 0.06452 0.07548 0.09125 0.12635 Eigenvalues --- 0.14574 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16130 0.16741 Eigenvalues --- 0.16938 0.17223 0.18580 0.21985 0.22169 Eigenvalues --- 0.22313 0.22567 0.23286 0.23639 0.23833 Eigenvalues --- 0.23931 0.24226 0.24617 0.24750 0.24845 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26285 0.27002 0.27838 0.29432 0.29754 Eigenvalues --- 0.29982 0.30774 0.32580 0.33401 0.34550 Eigenvalues --- 0.34941 0.34973 0.35009 0.35213 0.35450 Eigenvalues --- 0.35824 0.35921 0.35937 0.35998 0.36037 Eigenvalues --- 0.36068 0.36149 0.36192 0.36325 0.36406 Eigenvalues --- 0.36487 0.38905 0.41397 0.42134 0.42889 Eigenvalues --- 0.43459 0.43777 0.45076 0.45960 0.46555 Eigenvalues --- 0.47302 0.47462 0.47958 0.47979 0.48317 Eigenvalues --- 0.48399 0.48814 0.48993 0.50113 0.52129 Eigenvalues --- 0.53067 0.53472 0.55553 0.57014 0.60087 Eigenvalues --- 0.61973 0.65610 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.33071804D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14394 0.17031 -0.31425 Iteration 1 RMS(Cart)= 0.01895972 RMS(Int)= 0.00007020 Iteration 2 RMS(Cart)= 0.00014978 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29553 -0.00021 -0.00109 -0.00013 -0.00121 3.29431 R2 3.23261 0.00006 -0.00112 0.00063 -0.00049 3.23212 R3 2.55580 0.00002 -0.00103 0.00044 -0.00058 2.55522 R4 2.53190 0.00001 0.00153 -0.00064 0.00089 2.53278 R5 2.65764 -0.00043 0.00164 -0.00177 -0.00013 2.65751 R6 1.83574 0.00006 -0.00005 0.00014 0.00009 1.83583 R7 2.55189 -0.00037 0.00066 -0.00120 -0.00054 2.55134 R8 2.72935 0.00031 0.00067 0.00039 0.00106 2.73041 R9 2.53051 0.00012 -0.00125 0.00099 -0.00026 2.53025 R10 2.44724 -0.00003 0.00124 -0.00064 0.00059 2.44784 R11 2.60020 -0.00036 0.00088 -0.00120 -0.00033 2.59987 R12 2.49488 0.00018 -0.00038 0.00054 0.00016 2.49505 R13 2.49626 -0.00037 0.00185 -0.00167 0.00018 2.49643 R14 2.55571 -0.00034 0.00086 -0.00112 -0.00026 2.55545 R15 2.19133 -0.00030 0.00039 -0.00038 0.00001 2.19135 R16 2.93665 -0.00025 0.00020 -0.00170 -0.00150 2.93515 R17 2.91616 0.00037 0.00036 0.00012 0.00048 2.91664 R18 2.88483 -0.00013 0.00008 -0.00041 -0.00033 2.88450 R19 2.88438 -0.00030 0.00022 -0.00089 -0.00067 2.88371 R20 2.83491 -0.00009 0.00050 -0.00077 -0.00026 2.83464 R21 2.06082 0.00002 -0.00062 0.00031 -0.00031 2.06051 R22 2.05693 0.00001 -0.00021 0.00015 -0.00006 2.05687 R23 2.05107 0.00003 -0.00024 0.00046 0.00022 2.05129 R24 2.62575 0.00042 0.00022 0.00045 0.00068 2.62643 R25 2.63209 -0.00054 0.00038 -0.00107 -0.00069 2.63140 R26 2.05441 -0.00007 0.00008 -0.00004 0.00004 2.05445 R27 2.05712 0.00016 -0.00012 0.00030 0.00018 2.05730 R28 2.05680 0.00005 -0.00012 0.00020 0.00007 2.05687 R29 2.60824 0.00006 0.00011 0.00010 0.00021 2.60845 R30 2.62273 0.00012 0.00020 0.00013 0.00033 2.62306 R31 2.04001 0.00010 -0.00014 0.00022 0.00008 2.04009 R32 2.58577 0.00015 -0.00003 0.00033 0.00029 2.58606 R33 2.77123 -0.00007 0.00010 -0.00034 -0.00024 2.77099 R34 2.61433 -0.00020 -0.00002 -0.00039 -0.00041 2.61392 R35 2.03891 -0.00005 0.00011 -0.00020 -0.00009 2.03882 R36 2.61243 -0.00020 0.00003 -0.00040 -0.00037 2.61206 R37 2.04031 -0.00007 0.00007 -0.00023 -0.00016 2.04015 R38 2.03543 -0.00001 -0.00006 -0.00004 -0.00010 2.03533 R39 2.03417 -0.00010 0.00018 -0.00035 -0.00016 2.03401 R40 2.64369 -0.00015 0.00072 -0.00065 0.00007 2.64376 R41 2.64411 -0.00057 0.00082 -0.00162 -0.00080 2.64331 R42 2.03536 -0.00005 0.00018 -0.00031 -0.00013 2.03524 R43 2.61001 0.00012 -0.00012 0.00034 0.00023 2.61024 R44 2.04202 0.00007 -0.00038 0.00033 -0.00005 2.04197 R45 2.61110 0.00030 -0.00025 0.00071 0.00046 2.61156 R46 2.04009 0.00013 -0.00034 0.00053 0.00018 2.04028 R47 2.64426 -0.00041 0.00068 -0.00115 -0.00047 2.64378 R48 2.04137 -0.00001 -0.00009 -0.00000 -0.00010 2.04127 R49 2.64178 -0.00015 0.00047 -0.00054 -0.00007 2.64170 R50 2.04168 -0.00005 -0.00005 -0.00013 -0.00018 2.04150 R51 2.69577 0.00028 -0.00074 0.00098 0.00024 2.69600 A1 1.56024 -0.00015 0.00092 -0.00098 -0.00006 1.56018 A2 1.86499 -0.00015 -0.00002 -0.00111 -0.00113 1.86386 A3 2.09212 -0.00000 0.00050 -0.00035 0.00015 2.09226 A4 1.91297 -0.00007 0.00052 -0.00046 0.00006 1.91303 A5 2.26865 0.00007 -0.00084 0.00058 -0.00026 2.26839 A6 1.95359 -0.00002 -0.00071 -0.00002 -0.00072 1.95287 A7 1.79068 -0.00030 0.00124 -0.00241 -0.00117 1.78951 A8 1.79247 -0.00041 0.00146 -0.00351 -0.00205 1.79042 A9 1.87623 -0.00028 0.00131 -0.00437 -0.00306 1.87317 A10 1.89770 -0.00016 0.00053 -0.00189 -0.00136 1.89634 A11 1.92958 -0.00003 -0.00047 -0.00002 -0.00049 1.92909 A12 1.91656 0.00051 -0.00052 0.00379 0.00327 1.91983 A13 1.91006 -0.00012 -0.00006 0.00146 0.00139 1.91145 A14 1.93283 0.00008 -0.00072 0.00091 0.00018 1.93300 A15 1.94151 -0.00044 0.00130 -0.00283 -0.00153 1.93998 A16 1.94750 0.00025 0.00118 -0.00070 0.00047 1.94798 A17 1.85114 0.00016 -0.00069 0.00197 0.00128 1.85242 A18 1.92365 0.00004 0.00087 -0.00133 -0.00047 1.92318 A19 1.91387 0.00007 -0.00211 0.00189 -0.00022 1.91365 A20 1.88377 -0.00006 -0.00074 0.00133 0.00059 1.88436 A21 1.92793 0.00026 -0.00041 0.00035 -0.00006 1.92787 A22 1.90192 -0.00009 -0.00089 0.00027 -0.00061 1.90131 A23 1.88243 -0.00012 -0.00032 -0.00011 -0.00044 1.88200 A24 1.88935 -0.00014 0.00178 -0.00161 0.00017 1.88952 A25 1.95477 0.00004 0.00029 0.00052 0.00081 1.95557 A26 1.90688 0.00004 -0.00051 0.00061 0.00010 1.90697 A27 2.13816 0.00060 -0.00126 0.00118 -0.00008 2.13808 A28 2.11161 -0.00058 0.00112 -0.00116 -0.00004 2.11157 A29 2.03341 -0.00002 0.00015 -0.00002 0.00012 2.03354 A30 1.91639 -0.00008 0.00214 -0.00148 0.00066 1.91704 A31 1.93086 -0.00012 -0.00004 -0.00054 -0.00059 1.93028 A32 1.92160 0.00004 -0.00063 0.00070 0.00007 1.92167 A33 1.90156 0.00007 -0.00062 0.00036 -0.00027 1.90129 A34 1.89827 0.00003 -0.00033 0.00028 -0.00005 1.89822 A35 1.89463 0.00006 -0.00055 0.00073 0.00018 1.89481 A36 1.98651 0.00017 -0.00024 0.00088 0.00063 1.98714 A37 2.11763 -0.00001 -0.00048 -0.00008 -0.00057 2.11707 A38 2.17904 -0.00017 0.00075 -0.00081 -0.00007 2.17897 A39 2.07414 0.00033 -0.00032 0.00077 0.00046 2.07460 A40 2.04846 -0.00021 0.00029 -0.00052 -0.00024 2.04822 A41 2.16055 -0.00013 0.00003 -0.00025 -0.00022 2.16033 A42 2.12915 0.00006 0.00002 -0.00002 -0.00000 2.12914 A43 2.05909 -0.00006 0.00155 -0.00063 0.00092 2.06001 A44 2.09494 -0.00000 -0.00157 0.00064 -0.00092 2.09402 A45 2.00035 -0.00004 0.00038 -0.00025 0.00013 2.00048 A46 2.07503 -0.00010 0.00145 -0.00137 0.00008 2.07511 A47 2.20778 0.00015 -0.00183 0.00162 -0.00020 2.20757 A48 2.04376 0.00004 -0.00054 0.00033 -0.00021 2.04355 A49 2.11365 0.00001 -0.00025 0.00020 -0.00005 2.11360 A50 2.12577 -0.00004 0.00079 -0.00053 0.00026 2.12603 A51 2.06706 0.00005 -0.00061 0.00044 -0.00017 2.06689 A52 2.12250 -0.00001 -0.00051 0.00022 -0.00029 2.12222 A53 2.09362 -0.00004 0.00112 -0.00066 0.00046 2.09408 A54 1.92534 0.00033 -0.00128 0.00251 0.00122 1.92657 A55 2.13979 0.00001 0.00039 0.00014 0.00053 2.14031 A56 2.21804 -0.00034 0.00089 -0.00264 -0.00175 2.21628 A57 1.92407 0.00003 -0.00035 0.00038 0.00002 1.92409 A58 2.10842 -0.00003 -0.00033 -0.00009 -0.00042 2.10800 A59 2.25069 -0.00001 0.00069 -0.00030 0.00039 2.25108 A60 2.06758 -0.00004 -0.00035 0.00005 -0.00030 2.06729 A61 2.08317 0.00003 -0.00061 0.00043 -0.00018 2.08299 A62 2.13243 0.00000 0.00096 -0.00048 0.00048 2.13291 A63 2.12356 0.00019 -0.00150 0.00170 0.00020 2.12377 A64 2.08375 -0.00008 0.00140 -0.00122 0.00018 2.08394 A65 2.07587 -0.00011 0.00009 -0.00048 -0.00039 2.07548 A66 2.00304 0.00045 -0.00192 0.00389 0.00197 2.00501 A67 2.12350 -0.00018 0.00067 -0.00152 -0.00085 2.12265 A68 2.15663 -0.00027 0.00125 -0.00236 -0.00111 2.15551 A69 2.10787 0.00012 -0.00014 0.00045 0.00031 2.10819 A70 2.09922 -0.00008 0.00050 -0.00057 -0.00007 2.09915 A71 2.07606 -0.00003 -0.00036 0.00012 -0.00024 2.07582 A72 2.10853 -0.00004 0.00063 -0.00044 0.00019 2.10872 A73 2.07355 -0.00010 0.00138 -0.00130 0.00008 2.07363 A74 2.10110 0.00015 -0.00201 0.00174 -0.00027 2.10083 A75 2.08996 0.00010 -0.00071 0.00072 0.00002 2.08997 A76 2.09980 0.00007 -0.00091 0.00095 0.00004 2.09985 A77 2.09341 -0.00018 0.00162 -0.00168 -0.00006 2.09336 A78 2.08928 0.00022 -0.00139 0.00153 0.00014 2.08942 A79 2.10104 -0.00003 -0.00021 0.00009 -0.00011 2.10093 A80 2.09286 -0.00019 0.00159 -0.00162 -0.00003 2.09283 A81 2.09485 -0.00029 0.00151 -0.00178 -0.00028 2.09457 A82 2.09349 0.00008 -0.00041 0.00056 0.00015 2.09365 A83 2.09484 0.00021 -0.00109 0.00122 0.00012 2.09496 A84 3.13857 0.00026 0.00012 0.00887 0.00898 3.14755 A85 3.14200 -0.00003 0.00013 -0.00101 -0.00087 3.14113 D1 0.00609 -0.00004 -0.00011 -0.00116 -0.00127 0.00482 D2 -3.13262 0.00002 -0.00327 0.00320 -0.00007 -3.13268 D3 -0.00563 0.00004 0.00031 0.00037 0.00067 -0.00495 D4 3.13297 0.00001 0.00055 -0.00010 0.00045 3.13342 D5 -2.88451 -0.00021 -0.00750 0.00648 -0.00102 -2.88553 D6 -0.81061 0.00015 -0.00710 0.00750 0.00041 -0.81021 D7 1.31474 0.00012 -0.00795 0.00738 -0.00057 1.31417 D8 3.02522 -0.00006 0.00017 -0.00156 -0.00138 3.02383 D9 0.01659 -0.00008 -0.00098 -0.00001 -0.00100 0.01559 D10 -1.02479 0.00013 -0.00146 0.00776 0.00630 -1.01849 D11 1.04868 0.00006 -0.00007 0.00617 0.00609 1.05477 D12 3.11685 -0.00001 -0.00136 0.00698 0.00562 3.12247 D13 1.95309 0.00014 0.00011 0.00575 0.00586 1.95895 D14 -2.25663 0.00007 0.00150 0.00416 0.00565 -2.25098 D15 -0.18846 -0.00000 0.00021 0.00497 0.00518 -0.18328 D16 -0.02353 0.00010 0.00105 0.00035 0.00141 -0.02213 D17 3.12420 0.00001 0.00231 -0.00078 0.00153 3.12573 D18 -3.01452 0.00009 -0.00040 0.00221 0.00180 -3.01272 D19 0.13321 0.00000 0.00085 0.00107 0.00192 0.13513 D20 -0.00471 0.00003 -0.00011 0.00160 0.00149 -0.00322 D21 3.13389 -0.00004 0.00316 -0.00293 0.00023 3.13412 D22 0.00020 0.00000 0.00037 -0.00134 -0.00097 -0.00076 D23 -3.13337 -0.00003 -0.00066 -0.00160 -0.00226 -3.13563 D24 -0.00475 0.00002 0.00067 -0.00041 0.00026 -0.00449 D25 3.13155 0.00003 0.00066 -0.00020 0.00046 3.13201 D26 0.01905 -0.00008 -0.00058 -0.00060 -0.00117 0.01787 D27 -3.12903 0.00001 -0.00190 0.00062 -0.00129 -3.13032 D28 -0.00875 0.00004 -0.00007 0.00064 0.00057 -0.00818 D29 3.13825 0.00003 -0.00006 0.00042 0.00036 3.13861 D30 -0.90484 0.00000 -0.01186 0.00036 -0.01151 -0.91634 D31 1.25130 -0.00009 -0.00895 -0.00395 -0.01290 1.23840 D32 -2.98483 0.00007 -0.00961 -0.00156 -0.01118 -2.99601 D33 -2.96657 0.00008 -0.01297 0.00306 -0.00991 -2.97648 D34 -0.81044 -0.00001 -0.01005 -0.00125 -0.01129 -0.82173 D35 1.23662 0.00015 -0.01072 0.00114 -0.00957 1.22704 D36 1.19153 -0.00026 -0.01169 -0.00142 -0.01312 1.17841 D37 -2.93552 -0.00035 -0.00878 -0.00573 -0.01451 -2.95003 D38 -0.88847 -0.00020 -0.00945 -0.00334 -0.01279 -0.90125 D39 1.29330 -0.00005 -0.00377 -0.00395 -0.00771 1.28558 D40 -0.78779 -0.00000 -0.00354 -0.00350 -0.00704 -0.79483 D41 -2.89119 0.00001 -0.00426 -0.00351 -0.00777 -2.89896 D42 -2.94150 -0.00019 -0.00218 -0.00817 -0.01034 -2.95184 D43 1.26059 -0.00015 -0.00195 -0.00771 -0.00966 1.25093 D44 -0.84280 -0.00013 -0.00267 -0.00773 -0.01040 -0.85320 D45 -0.83007 0.00005 -0.00307 -0.00326 -0.00633 -0.83640 D46 -2.91117 0.00009 -0.00284 -0.00281 -0.00565 -2.91682 D47 1.26862 0.00010 -0.00356 -0.00282 -0.00638 1.26224 D48 -3.02840 -0.00015 -0.01077 -0.00095 -0.01172 -3.04013 D49 0.11610 -0.00014 -0.01171 -0.00123 -0.01294 0.10316 D50 1.19139 0.00028 -0.01205 0.00353 -0.00852 1.18286 D51 -1.94730 0.00029 -0.01299 0.00325 -0.00974 -1.95704 D52 -0.92388 -0.00033 -0.01090 -0.00274 -0.01364 -0.93752 D53 2.22062 -0.00031 -0.01183 -0.00302 -0.01485 2.20576 D54 1.13071 0.00001 0.00159 -0.00376 -0.00216 1.12854 D55 -0.96874 0.00005 0.00101 -0.00289 -0.00188 -0.97062 D56 -3.06293 0.00002 0.00213 -0.00390 -0.00177 -3.06471 D57 -1.03897 -0.00003 -0.00146 0.00011 -0.00134 -1.04031 D58 -3.13842 0.00001 -0.00204 0.00098 -0.00106 -3.13948 D59 1.05057 -0.00001 -0.00092 -0.00003 -0.00095 1.04962 D60 -3.11036 -0.00002 0.00022 -0.00187 -0.00164 -3.11201 D61 1.07337 0.00002 -0.00036 -0.00100 -0.00136 1.07201 D62 -1.02082 -0.00001 0.00076 -0.00201 -0.00125 -1.02207 D63 1.87936 0.00016 -0.00052 -0.00444 -0.00496 1.87439 D64 -1.25902 0.00024 -0.00403 0.00041 -0.00362 -1.26264 D65 -2.23761 -0.00020 0.00261 -0.00955 -0.00694 -2.24455 D66 0.90720 -0.00013 -0.00090 -0.00470 -0.00560 0.90159 D67 -0.14789 -0.00013 0.00010 -0.00723 -0.00713 -0.15502 D68 2.99692 -0.00006 -0.00341 -0.00237 -0.00579 2.99113 D69 0.00896 -0.00005 -0.00113 -0.00092 -0.00204 0.00692 D70 3.14142 -0.00000 -0.00090 -0.00051 -0.00140 3.14001 D71 -3.13542 -0.00006 -0.00022 -0.00065 -0.00088 -3.13629 D72 -0.00296 -0.00002 0.00001 -0.00025 -0.00024 -0.00320 D73 3.13916 0.00002 0.00099 0.00107 0.00206 3.14122 D74 0.00282 0.00002 0.00035 0.00258 0.00293 0.00575 D75 0.00031 0.00004 0.00011 0.00080 0.00091 0.00122 D76 -3.13604 0.00004 -0.00053 0.00231 0.00178 -3.13425 D77 3.13624 0.00003 0.00025 -0.00022 0.00002 3.13626 D78 -0.00262 0.00003 -0.00015 0.00013 -0.00002 -0.00264 D79 0.00366 -0.00001 0.00002 -0.00063 -0.00061 0.00305 D80 -3.13520 -0.00001 -0.00038 -0.00028 -0.00065 -3.13585 D81 0.00142 -0.00002 -0.00026 -0.00045 -0.00071 0.00072 D82 -3.14020 -0.00002 0.00003 -0.00011 -0.00008 -3.14027 D83 3.13767 -0.00002 0.00040 -0.00199 -0.00159 3.13608 D84 -0.00395 -0.00002 0.00070 -0.00166 -0.00096 -0.00491 D85 0.00436 -0.00004 -0.00045 0.00044 -0.00001 0.00436 D86 -3.13392 0.00000 -0.00072 0.00096 0.00024 -3.13368 D87 3.13722 0.00000 0.00070 0.00071 0.00140 3.13863 D88 -0.00106 0.00004 0.00043 0.00122 0.00165 0.00059 D89 -3.01654 -0.00002 -0.00076 -0.00217 -0.00293 -3.01947 D90 0.12587 -0.00004 -0.00110 -0.00304 -0.00414 0.12173 D91 0.13412 -0.00006 -0.00193 -0.00245 -0.00439 0.12973 D92 -3.00666 -0.00008 -0.00228 -0.00333 -0.00560 -3.01226 D93 3.14155 -0.00000 0.00033 -0.00041 -0.00007 3.14147 D94 -0.00173 0.00003 -0.00018 0.00102 0.00084 -0.00089 D95 -0.00280 -0.00000 0.00073 -0.00077 -0.00003 -0.00283 D96 3.13711 0.00003 0.00022 0.00066 0.00088 3.13799 D97 3.13920 0.00002 -0.00022 0.00093 0.00071 3.13991 D98 -0.00069 -0.00001 0.00029 -0.00050 -0.00021 -0.00090 D99 -0.00237 0.00001 -0.00051 0.00060 0.00009 -0.00227 D100 3.14093 -0.00002 0.00001 -0.00084 -0.00083 3.14010 D101 -3.13577 -0.00002 -0.00053 -0.00080 -0.00133 -3.13710 D102 0.01468 -0.00001 -0.00111 -0.00020 -0.00131 0.01337 D103 0.00501 -0.00000 -0.00019 0.00007 -0.00012 0.00489 D104 -3.12773 0.00000 -0.00077 0.00066 -0.00011 -3.12783 D105 3.13708 0.00001 0.00064 0.00061 0.00125 3.13832 D106 -0.00188 0.00001 0.00060 0.00020 0.00079 -0.00109 D107 -0.00372 -0.00000 0.00031 -0.00024 0.00007 -0.00365 D108 3.14050 -0.00001 0.00027 -0.00065 -0.00039 3.14012 D109 -0.00301 0.00000 -0.00006 0.00010 0.00004 -0.00297 D110 -3.13996 0.00000 -0.00018 0.00033 0.00015 -3.13981 D111 3.12984 -0.00000 0.00051 -0.00049 0.00002 3.12987 D112 -0.00711 -0.00000 0.00040 -0.00026 0.00014 -0.00698 D113 0.00045 0.00000 -0.00017 0.00023 0.00007 0.00052 D114 -3.13959 -0.00000 -0.00005 -0.00020 -0.00025 -3.13984 D115 3.13937 0.00001 -0.00012 0.00065 0.00053 3.13990 D116 -0.00067 0.00001 -0.00000 0.00021 0.00021 -0.00046 D117 -0.00034 -0.00000 0.00021 -0.00011 0.00010 -0.00024 D118 -3.14014 0.00000 0.00007 0.00034 0.00041 -3.13973 D119 3.13663 -0.00000 0.00032 -0.00033 -0.00001 3.13662 D120 -0.00317 0.00000 0.00018 0.00011 0.00030 -0.00287 D121 0.00161 -0.00000 -0.00009 -0.00006 -0.00015 0.00145 D122 3.14141 -0.00001 0.00004 -0.00050 -0.00046 3.14095 D123 -3.14153 0.00000 -0.00021 0.00038 0.00017 -3.14136 D124 -0.00173 -0.00000 -0.00008 -0.00007 -0.00014 -0.00187 Item Value Threshold Converged? Maximum Force 0.000601 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.077054 0.000006 NO RMS Displacement 0.018942 0.000004 NO Predicted change in Energy=-2.165125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744654 -1.611714 2.599805 2 9 0 -3.547312 -0.926612 1.744278 3 9 0 -6.935869 -0.947436 -1.474714 4 8 0 -0.783244 0.286783 -1.231307 5 7 0 -2.154385 1.990043 0.781881 6 7 0 1.555005 -1.046832 0.240220 7 7 0 -1.938409 2.719990 -0.333169 8 7 0 -3.758252 3.472389 0.760568 9 7 0 8.633820 0.846276 -1.727327 10 6 0 -1.500894 -0.196987 -0.122879 11 6 0 -0.870819 -1.559062 0.277406 12 6 0 -1.357709 0.811835 1.036398 13 6 0 -2.969882 -0.401076 -0.483930 14 6 0 -0.787384 -2.500489 -0.920684 15 6 0 0.486185 -1.380903 0.891316 16 6 0 -3.927491 -0.759425 0.457476 17 6 0 -3.416108 -0.235604 -1.792555 18 6 0 2.650165 -0.949796 1.067271 19 6 0 -5.262153 -0.948959 0.160698 20 6 0 -4.746690 -0.416246 -2.144183 21 6 0 -3.247930 2.440928 1.409297 22 6 0 2.395396 -1.219200 2.384567 23 6 0 -5.646127 -0.770169 -1.156082 24 6 0 3.943578 -0.571992 0.488905 25 6 0 -2.925109 3.596567 -0.297323 26 6 0 5.121087 -0.595360 1.244010 27 6 0 4.007480 -0.177820 -0.851664 28 6 0 6.328916 -0.230610 0.681837 29 6 0 5.210264 0.187926 -1.425599 30 6 0 6.379294 0.164018 -0.659436 31 6 0 7.624763 0.539482 -1.245272 32 1 0 -1.528927 -1.986589 1.034397 33 1 0 -0.311135 1.101958 1.108750 34 1 0 -1.679157 0.391624 1.984233 35 1 0 -0.108431 -2.091441 -1.664752 36 1 0 -1.768845 -2.632850 -1.372827 37 1 0 -0.416555 -3.474290 -0.606178 38 1 0 -1.016900 1.224636 -1.329333 39 1 0 -2.691357 0.036005 -2.545173 40 1 0 -5.970247 -1.222070 0.927532 41 1 0 -5.085471 -0.287429 -3.161127 42 1 0 -3.620511 1.998014 2.317619 43 1 0 3.072020 -1.205691 3.221543 44 1 0 -3.039387 4.349547 -1.058831 45 1 0 5.099009 -0.908450 2.277985 46 1 0 3.097943 -0.161736 -1.433186 47 1 0 7.233655 -0.253084 1.271546 48 1 0 5.251053 0.492719 -2.461224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429702 0.000000 3 F 8.719713 4.673827 0.000000 4 O 4.540505 4.238692 6.279915 0.000000 5 N 4.968091 3.372437 6.048437 2.972213 0.000000 6 N 2.558007 5.320741 8.662899 3.067790 4.824477 7 N 5.879186 4.494671 6.302995 2.839288 1.350113 8 N 7.036125 4.512582 5.884606 4.792319 2.184077 9 N 9.327632 12.789650 15.674706 9.446701 11.135066 10 C 3.802229 2.864691 5.650626 1.406296 2.455350 11 C 2.829498 3.116941 6.342621 2.385588 3.807648 12 C 3.569000 2.884035 6.365264 2.397536 1.444869 13 C 4.977232 2.361043 4.124223 2.411039 2.825732 14 C 3.940926 4.146843 6.365751 2.804530 4.993225 15 C 1.743276 4.147652 7.802107 2.982979 4.283441 16 C 5.210078 1.352164 3.580369 3.719251 3.287661 17 C 6.204711 3.606091 3.605058 2.742236 3.629486 18 C 2.533331 6.234388 9.917345 4.312875 5.639840 19 C 6.516917 2.334289 2.340064 4.850295 4.322247 20 C 7.354551 4.101110 2.350075 4.127529 4.590438 21 C 5.812223 3.397377 5.779223 4.205687 1.338950 22 C 1.710364 5.984260 10.101506 5.044432 5.793821 23 C 7.460360 3.583516 1.340292 4.976991 4.854558 24 C 3.971151 7.603628 11.061606 5.102889 6.620802 25 C 6.999049 5.001442 6.174172 4.051491 2.083174 26 C 4.693008 8.689139 12.364692 6.462701 7.735009 27 C 4.961323 8.023372 10.988056 4.828149 6.733252 28 C 6.063829 9.957564 13.458048 7.383132 8.769704 29 C 6.275688 9.380056 12.199181 5.997472 7.896750 30 C 6.747225 10.271554 13.386320 7.186381 8.845080 31 C 8.169955 11.657706 14.638154 8.411815 10.091839 32 H 2.785714 2.387752 6.050661 3.295099 4.033430 33 H 3.271383 3.871929 7.400095 2.522552 2.071983 34 H 3.204239 2.298985 6.433538 3.339663 2.055829 35 H 4.375424 4.980383 6.925227 2.509821 5.179813 36 H 4.810634 3.973731 5.435912 3.084752 5.114934 37 H 3.885347 4.670862 7.045623 3.830264 5.899636 38 H 5.156169 4.525255 6.306601 0.971479 2.517329 39 H 6.402495 4.478691 4.486526 2.330242 3.895625 40 H 6.930960 2.573904 2.603581 5.817407 4.989958 41 H 8.302555 5.180491 2.589126 4.750061 5.415298 42 H 5.671369 2.981194 5.835157 4.855231 2.123224 43 H 2.442958 6.787912 11.057999 6.076053 6.593934 44 H 7.952434 5.996104 6.588896 4.650374 3.120690 45 H 4.422506 8.662797 12.606449 6.953030 7.953070 46 H 4.889317 7.405453 10.064613 3.912230 6.092916 47 H 6.761455 10.812324 14.449895 8.415842 9.664713 48 H 7.095794 9.854541 12.311309 6.161806 8.221936 6 7 8 9 10 6 N 0.000000 7 N 5.169300 0.000000 8 N 6.994628 2.252597 0.000000 9 N 7.587141 10.827118 12.909281 0.000000 10 C 3.192585 2.957093 4.397780 10.313829 0.000000 11 C 2.479594 4.452285 5.821187 10.007135 1.553213 12 C 3.545764 2.419501 3.594056 10.366774 1.543421 13 C 4.627742 3.290551 4.144157 11.736601 1.526413 14 C 2.991255 5.378051 6.879530 10.030483 2.540022 15 C 1.295341 4.918877 6.448782 8.843165 2.525615 16 C 5.494322 4.085083 4.246029 12.850610 2.557640 17 C 5.431595 3.612332 4.514943 12.098573 2.541132 18 C 1.375792 6.040163 7.792149 6.843959 4.383431 19 C 6.818324 4.975175 4.708490 14.138089 3.846160 20 C 6.767155 4.582815 4.953390 13.446404 3.830004 21 C 6.049743 2.197478 1.321056 12.391824 3.515436 22 C 2.309587 6.456406 7.906692 7.751890 4.744817 23 C 7.340471 5.158060 5.023636 14.382493 4.310337 24 C 2.447978 6.790488 8.703391 5.377874 5.491556 25 C 6.474683 1.320321 1.352287 11.967366 4.055843 26 C 3.732072 7.957105 9.778699 4.821457 6.773310 27 C 2.821706 6.634737 8.730975 4.818566 5.556409 28 C 4.863277 8.836568 10.745667 3.503761 7.871126 29 C 4.202440 7.662133 9.798026 3.499314 6.847254 30 C 5.054632 8.707676 10.757861 2.586262 7.906680 31 C 6.447095 9.850929 11.924696 1.159610 9.223870 32 H 3.320316 4.918312 5.902992 10.905671 2.131372 33 H 2.975587 2.710200 4.197952 9.387274 2.149348 34 H 3.945952 3.295277 3.912941 10.969953 2.195031 35 H 2.736266 5.317124 7.082343 9.222854 2.811634 36 H 4.020616 5.455506 6.766319 10.974763 2.750927 37 H 3.239752 6.384331 7.828876 10.091261 3.485697 38 H 3.773296 2.019309 4.115227 9.666331 1.926342 39 H 5.192547 3.558605 4.886197 11.383543 2.709057 40 H 7.558606 5.777969 5.192181 14.986831 4.704176 41 H 7.499452 5.190946 5.592623 13.840520 4.699821 42 H 6.353947 3.221396 2.148758 12.955953 3.907280 43 H 3.348858 7.290497 8.636749 7.722402 5.754492 44 H 7.205337 2.096233 2.143918 12.205882 4.890187 45 H 4.090428 8.337203 9.997269 5.622853 7.058970 46 H 2.442200 5.905864 8.063922 5.634584 4.781992 47 H 5.825867 9.774509 11.617326 3.487448 8.845333 48 H 4.829989 7.821619 10.021276 3.479470 7.178603 11 12 13 14 15 11 C 0.000000 12 C 2.536589 0.000000 13 C 2.515279 2.526194 0.000000 14 C 1.525996 3.889336 3.059671 0.000000 15 C 1.500029 2.868640 3.846526 2.481692 0.000000 16 C 3.164663 3.067213 1.389847 3.845894 4.478279 17 C 3.537623 3.652001 1.392479 3.577716 4.872654 18 C 3.659565 4.378053 5.855958 4.263022 2.213509 19 C 4.435049 4.371720 2.443404 4.858002 5.810659 20 C 4.710891 4.807232 2.431813 4.638655 6.125994 21 C 4.788711 2.523080 3.426165 5.991719 5.368269 22 C 3.901769 4.475317 6.138715 4.764082 2.429205 23 C 5.047852 5.069541 2.783937 5.163023 6.493850 24 C 4.919091 5.506212 6.983664 5.299816 3.573492 25 C 5.579509 3.462699 4.002246 6.490958 6.150203 26 C 6.145403 6.633106 8.275706 6.574606 4.714212 27 C 5.194269 5.773166 6.990612 5.328253 4.109126 28 C 7.332430 7.765088 9.373138 7.639512 5.958570 29 C 6.552234 7.041943 8.255208 6.591988 5.490560 30 C 7.510714 7.947121 9.367883 7.650433 6.286522 31 C 8.882418 9.271731 10.663526 8.950475 7.694946 32 H 1.090376 2.803658 2.625932 2.153211 2.109028 33 H 2.843485 1.088450 3.444514 4.162095 2.616791 34 H 2.715114 1.085494 2.895889 4.195011 3.004167 35 H 2.153286 4.157635 3.526979 1.087169 2.718808 36 H 2.163964 4.223655 2.685786 1.088677 3.432037 37 H 2.157586 4.685584 3.997383 1.088447 2.727581 38 H 3.217440 2.425539 2.678018 3.754494 3.738901 39 H 3.718272 3.899767 2.125403 3.563408 4.890180 40 H 5.151737 5.042235 3.415911 5.649099 6.458487 41 H 5.586041 5.720473 3.414091 5.328299 6.975768 42 H 4.937212 2.858115 3.745347 6.224929 5.506030 43 H 4.933436 5.335519 7.133198 5.807714 3.485283 44 H 6.434273 4.442232 4.785787 7.212045 7.005054 45 H 6.329650 6.796332 8.543571 6.885906 4.839857 46 H 4.541995 5.186475 6.146289 4.563791 3.702831 47 H 8.269002 8.660304 10.354504 8.613580 6.851635 48 H 7.013360 7.484045 8.502490 6.913414 6.119964 16 17 18 19 20 16 C 0.000000 17 C 2.366124 0.000000 18 C 6.608604 6.744504 0.000000 19 C 1.380334 2.780639 7.964084 0.000000 20 C 2.749088 1.388065 8.081557 2.421148 0.000000 21 C 3.407349 4.176597 6.811865 4.136113 4.799682 22 C 6.626008 7.224223 1.368487 7.978514 8.494923 23 C 2.357413 2.379884 8.590927 1.383225 1.382242 24 C 7.873364 7.712535 1.466343 9.219290 9.081750 25 C 4.533118 4.142744 7.322240 5.131604 4.778255 26 C 9.084180 9.068288 2.502463 10.445586 10.434796 27 C 8.063243 7.483199 2.473977 9.356582 8.852285 28 C 10.272481 10.054259 3.768156 11.624994 11.431968 29 C 9.377741 8.644555 3.750056 10.652716 10.001116 30 C 10.408173 9.868817 4.257758 11.723251 11.239604 31 C 11.749089 11.081566 5.684402 13.048556 12.440832 32 H 2.755336 3.823487 4.305906 3.972027 4.787833 33 H 4.119095 4.455053 3.602874 5.442209 5.706196 34 H 2.951425 4.204110 4.624202 4.237960 5.206365 35 H 4.567641 3.794890 4.046870 5.585551 4.954754 36 H 3.394037 2.938781 5.321127 4.170179 3.791555 37 H 4.563828 4.570984 4.310252 5.517719 5.519707 38 H 3.949775 2.846589 4.890729 4.996686 4.155455 39 H 3.343147 1.079568 6.523297 3.860165 2.142363 40 H 2.146589 3.859484 8.625842 1.078899 3.403215 41 H 3.828575 2.159271 8.840709 3.391660 1.079603 42 H 3.340335 4.682345 7.040904 4.003991 5.196595 43 H 7.538725 8.256999 2.210052 8.882180 9.515590 44 H 5.402731 4.658742 8.060666 5.873849 5.177418 45 H 9.209461 9.461989 2.732102 10.575359 10.804427 46 H 7.299901 6.524374 2.659667 8.547010 7.880899 47 H 11.202244 11.081808 4.640638 12.564371 12.458832 48 H 9.712485 8.723374 4.614732 10.930710 10.043984 21 22 23 24 25 21 C 0.000000 22 C 6.796677 0.000000 23 C 4.758536 8.797950 0.000000 24 C 7.851280 2.531656 9.731789 0.000000 25 C 2.086208 7.661065 5.216301 8.073035 0.000000 26 C 8.904314 3.019841 11.032856 1.399020 9.202675 27 C 8.038082 3.762510 9.676553 1.398779 7.912906 28 C 9.969066 4.398769 12.127272 2.417354 10.061958 29 C 9.200744 4.941746 10.901918 2.418118 8.892476 30 C 10.106800 5.201028 12.071873 2.791614 9.923983 31 C 11.352431 6.604163 13.335654 4.218277 11.024707 32 H 4.764286 4.220445 4.819669 5.678640 5.907150 33 H 3.241595 3.786924 6.090687 4.613989 3.877238 34 H 2.644097 4.399660 5.191165 5.897433 4.126687 35 H 6.312575 4.840139 5.715819 4.833813 6.492840 36 H 5.972531 5.784231 4.306957 6.351768 6.426452 37 H 6.860658 4.683702 5.912960 5.351009 7.509011 38 H 3.735901 5.604388 5.043710 5.580342 3.214399 39 H 4.661680 7.193951 3.363058 7.321042 4.217235 40 H 4.589190 8.491581 2.156551 9.944794 5.830300 41 H 5.631098 9.358755 2.137190 9.743072 5.287151 42 H 1.077051 6.822470 4.881860 8.195400 3.142749 43 H 7.518233 1.076350 9.765212 2.937430 8.450422 44 H 3.126974 8.509101 5.745959 8.682099 1.077002 45 H 9.035726 2.723499 11.281396 2.156161 9.555828 46 H 7.424532 4.023312 8.769592 2.139589 7.189728 47 H 10.823137 5.057760 13.116766 3.396886 10.976413 48 H 9.539872 5.879383 11.047481 3.397994 9.009216 26 27 28 29 30 26 C 0.000000 27 C 2.409629 0.000000 28 C 1.381279 2.782710 0.000000 29 C 2.783577 1.381977 2.422363 0.000000 30 C 2.404755 2.404019 1.399030 1.397930 0.000000 31 C 3.708475 3.708663 2.446633 2.446613 1.426664 32 H 6.797215 6.122146 8.059370 7.496452 8.368640 33 H 5.692821 4.912381 6.785887 6.143633 6.983412 34 H 6.911250 6.380001 8.137114 7.689770 8.484069 35 H 6.168226 4.611267 7.099902 5.791479 6.941782 36 H 7.646592 6.297993 8.692878 7.527784 8.644280 37 H 6.509755 5.522596 7.594854 6.763458 7.708676 38 H 6.899954 5.238268 7.753938 6.313605 7.501824 39 H 8.705792 6.912895 9.583841 7.981989 9.265479 40 H 11.113533 10.188770 12.341506 11.512130 12.528004 41 H 11.120876 9.382291 12.044078 10.451803 11.743215 42 H 9.181163 8.541947 10.326357 9.760671 10.593512 43 H 2.912356 4.303791 4.243614 5.301904 5.279788 44 H 9.815728 8.378443 10.572269 9.247181 10.314539 45 H 1.080563 3.394107 2.125987 3.864059 3.379018 46 H 3.383566 1.079668 3.862285 2.141080 3.387044 47 H 2.140293 3.862886 1.080192 3.400470 2.152347 48 H 3.863880 2.141677 3.400563 1.080316 2.151142 31 32 33 34 35 31 C 0.000000 32 H 9.765652 0.000000 33 H 8.296763 3.320793 0.000000 34 H 9.849593 2.565278 1.772718 0.000000 35 H 8.179242 3.051919 4.234525 4.684857 0.000000 36 H 9.915635 2.503985 4.715075 4.519440 1.770683 37 H 9.010083 2.478329 4.888163 4.821793 1.768556 38 H 8.669190 4.020118 2.541143 3.480260 3.454590 39 H 10.409878 4.272639 4.489195 4.654732 3.460155 40 H 13.879785 4.507908 6.120417 4.704687 6.468124 41 H 12.880385 5.756611 6.554124 6.207964 5.501321 42 H 11.886029 4.679577 3.635416 2.541750 6.702062 43 H 6.612528 5.153845 4.608130 5.162947 5.897092 44 H 11.325876 6.841761 4.763256 5.174516 7.102392 45 H 4.570479 6.829234 5.888846 6.907968 6.637927 46 H 4.584661 5.552204 4.436234 5.899631 3.749429 47 H 2.667490 8.935553 7.667234 8.964473 8.118351 48 H 2.667438 8.020877 6.637305 8.234083 6.003026 36 37 38 39 40 36 H 0.000000 37 H 1.767614 0.000000 38 H 3.930332 4.792001 0.000000 39 H 3.057484 4.610488 2.386402 0.000000 40 H 4.993369 6.186134 5.967868 4.938982 0.000000 41 H 4.438359 6.203437 4.711165 2.493149 4.286434 42 H 6.204269 6.982839 4.547215 5.325368 4.221675 43 H 6.824880 5.654038 6.583026 8.247019 9.328737 44 H 7.103995 8.264174 3.732117 4.575695 6.601401 45 H 7.966769 6.732264 7.413983 9.211116 11.155739 46 H 5.458541 4.899862 4.343357 5.898442 9.430237 47 H 9.679928 8.510448 8.776098 10.637517 13.243878 48 H 7.760977 7.162412 6.411250 7.955974 11.846592 41 42 43 44 45 41 H 0.000000 42 H 6.114410 0.000000 43 H 10.398381 7.474675 0.000000 44 H 5.487044 4.155457 9.302234 0.000000 45 H 11.562580 9.191253 2.255513 10.247652 0.000000 46 H 8.364798 7.991914 4.770431 7.626181 4.281896 47 H 13.092388 11.134389 4.693522 11.495662 2.449313 48 H 10.389525 10.188617 6.318752 9.250580 4.944340 46 47 48 46 H 0.000000 47 H 4.942472 0.000000 48 H 2.474077 4.291912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890401 0.0625122 0.0604034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7395203268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.6996983126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000969 -0.002451 -0.002796 Rot= 1.000000 0.000212 -0.000010 -0.000072 Ang= 0.03 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3470 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2128 1054. Error on total polarization charges = 0.00969 SCF Done: E(RPW6B95D3) = -1797.55750568 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000200250 0.000020762 0.000014244 2 9 -0.000025994 0.000031727 0.000139228 3 9 0.000273459 0.000037776 0.000085385 4 8 -0.000178104 -0.000231385 0.000088158 5 7 0.000046768 -0.000289936 0.000145541 6 7 -0.000035824 -0.000199333 0.000351210 7 7 -0.000285218 0.000220742 0.000154790 8 7 0.000516938 -0.000368343 -0.000154981 9 7 -0.000164795 -0.000141240 0.000333007 10 6 0.000248485 -0.000100854 -0.000201798 11 6 0.000044477 0.000095883 -0.000013032 12 6 -0.000088515 0.000132590 -0.000058511 13 6 -0.000043152 0.000029258 -0.000176539 14 6 0.000014294 0.000028389 -0.000164325 15 6 0.000177490 0.000039376 -0.000200245 16 6 -0.000026265 0.000050887 0.000026633 17 6 0.000093442 0.000045639 0.000203994 18 6 -0.000109678 0.000155315 -0.000097067 19 6 0.000095471 0.000007559 -0.000029099 20 6 -0.000007226 -0.000054845 0.000117016 21 6 -0.000054417 0.000182699 0.000022441 22 6 0.000141426 -0.000068894 0.000037947 23 6 -0.000367048 -0.000020552 -0.000213659 24 6 0.000134698 -0.000033798 -0.000045284 25 6 -0.000296817 0.000308661 -0.000132589 26 6 -0.000037062 0.000110557 -0.000222846 27 6 -0.000041797 -0.000046425 0.000048033 28 6 -0.000337773 -0.000035263 -0.000122186 29 6 0.000090089 -0.000078731 0.000337100 30 6 0.000169891 -0.000045340 0.000202487 31 6 0.000209489 0.000267354 -0.000629403 32 1 0.000101054 -0.000190564 0.000038618 33 1 0.000047516 -0.000028666 0.000020310 34 1 -0.000112998 -0.000084826 -0.000003521 35 1 -0.000035956 0.000035934 0.000127238 36 1 -0.000069995 0.000003227 -0.000017496 37 1 0.000015790 -0.000025449 -0.000009239 38 1 0.000120066 0.000194073 -0.000101171 39 1 0.000094515 -0.000015966 0.000019353 40 1 -0.000006858 0.000000872 -0.000044692 41 1 -0.000042266 0.000009387 0.000037616 42 1 -0.000065787 0.000006613 0.000079062 43 1 0.000005041 0.000011686 -0.000051442 44 1 -0.000007404 0.000036317 -0.000012677 45 1 -0.000030520 -0.000024204 0.000088157 46 1 -0.000107805 -0.000030465 0.000055295 47 1 0.000069054 0.000030712 -0.000060292 48 1 0.000070073 0.000021081 -0.000010768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629403 RMS 0.000150723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518167 RMS 0.000107333 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-05 DEPred=-2.17D-05 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 8.4853D-01 1.7690D-01 Trust test= 7.77D-01 RLast= 5.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00291 0.00388 0.00439 0.00688 Eigenvalues --- 0.01015 0.01187 0.01321 0.01452 0.01660 Eigenvalues --- 0.01720 0.01733 0.01782 0.01836 0.02023 Eigenvalues --- 0.02096 0.02120 0.02144 0.02183 0.02190 Eigenvalues --- 0.02218 0.02224 0.02227 0.02229 0.02256 Eigenvalues --- 0.02259 0.02261 0.02285 0.02286 0.02311 Eigenvalues --- 0.02313 0.02323 0.02335 0.02404 0.02523 Eigenvalues --- 0.02540 0.02578 0.02652 0.03954 0.04436 Eigenvalues --- 0.04802 0.05453 0.05676 0.05722 0.05780 Eigenvalues --- 0.05854 0.06458 0.07608 0.09182 0.12633 Eigenvalues --- 0.14253 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16092 0.16143 0.16690 Eigenvalues --- 0.16861 0.17496 0.18584 0.21988 0.22141 Eigenvalues --- 0.22387 0.22978 0.23346 0.23617 0.23789 Eigenvalues --- 0.24051 0.24297 0.24631 0.24816 0.24958 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25338 Eigenvalues --- 0.26620 0.27028 0.28846 0.29663 0.29948 Eigenvalues --- 0.30282 0.31473 0.32743 0.33818 0.34542 Eigenvalues --- 0.34946 0.34972 0.35006 0.35298 0.35462 Eigenvalues --- 0.35861 0.35928 0.35941 0.35985 0.36039 Eigenvalues --- 0.36066 0.36145 0.36199 0.36355 0.36472 Eigenvalues --- 0.36556 0.38707 0.41383 0.42128 0.42889 Eigenvalues --- 0.43532 0.43728 0.45010 0.46116 0.46322 Eigenvalues --- 0.47193 0.47346 0.47978 0.48030 0.48305 Eigenvalues --- 0.48371 0.48822 0.48863 0.49602 0.52677 Eigenvalues --- 0.53083 0.53781 0.55391 0.57240 0.59810 Eigenvalues --- 0.61784 0.66099 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.43516808D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06198 0.23853 -0.14434 -0.15617 Iteration 1 RMS(Cart)= 0.01714948 RMS(Int)= 0.00003724 Iteration 2 RMS(Cart)= 0.00008786 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00001 -0.00102 0.00007 -0.00096 3.29336 R2 3.23212 0.00020 -0.00093 0.00076 -0.00017 3.23195 R3 2.55522 0.00012 -0.00087 0.00043 -0.00044 2.55478 R4 2.53278 -0.00029 0.00127 -0.00071 0.00056 2.53335 R5 2.65751 -0.00003 0.00102 -0.00090 0.00012 2.65763 R6 1.83583 0.00017 -0.00000 0.00023 0.00023 1.83606 R7 2.55134 0.00025 0.00017 -0.00020 -0.00003 2.55131 R8 2.73041 0.00016 0.00069 0.00033 0.00102 2.73143 R9 2.53025 0.00001 -0.00081 0.00050 -0.00031 2.52993 R10 2.44784 -0.00030 0.00098 -0.00064 0.00033 2.44817 R11 2.59987 -0.00019 0.00046 -0.00078 -0.00032 2.59955 R12 2.49505 0.00002 -0.00018 0.00027 0.00009 2.49513 R13 2.49643 -0.00014 0.00118 -0.00096 0.00022 2.49666 R14 2.55545 -0.00029 0.00046 -0.00083 -0.00037 2.55508 R15 2.19135 -0.00032 0.00028 -0.00034 -0.00007 2.19128 R16 2.93515 0.00014 -0.00060 -0.00023 -0.00083 2.93432 R17 2.91664 0.00007 -0.00009 0.00043 0.00034 2.91698 R18 2.88450 -0.00009 -0.00002 -0.00036 -0.00038 2.88413 R19 2.88371 0.00001 0.00006 -0.00042 -0.00036 2.88336 R20 2.83464 0.00001 0.00014 -0.00027 -0.00013 2.83451 R21 2.06051 0.00004 -0.00051 0.00027 -0.00024 2.06027 R22 2.05687 0.00004 -0.00014 0.00014 -0.00000 2.05687 R23 2.05129 0.00006 0.00002 0.00023 0.00026 2.05154 R24 2.62643 0.00009 0.00017 0.00036 0.00053 2.62696 R25 2.63140 -0.00027 0.00018 -0.00086 -0.00068 2.63072 R26 2.05445 -0.00010 0.00015 -0.00024 -0.00009 2.05437 R27 2.05730 0.00007 -0.00012 0.00030 0.00018 2.05748 R28 2.05687 0.00003 -0.00006 0.00014 0.00007 2.05694 R29 2.60845 0.00001 0.00013 0.00005 0.00018 2.60863 R30 2.62306 0.00005 0.00022 0.00009 0.00031 2.62337 R31 2.04009 0.00005 -0.00013 0.00021 0.00008 2.04017 R32 2.58606 0.00001 0.00007 0.00016 0.00022 2.58629 R33 2.77099 0.00002 -0.00004 -0.00009 -0.00013 2.77086 R34 2.61392 0.00001 -0.00012 -0.00014 -0.00026 2.61365 R35 2.03882 -0.00003 0.00004 -0.00013 -0.00009 2.03874 R36 2.61206 -0.00010 -0.00006 -0.00030 -0.00036 2.61170 R37 2.04015 -0.00002 0.00000 -0.00013 -0.00013 2.04003 R38 2.03533 0.00008 -0.00008 0.00013 0.00004 2.03537 R39 2.03401 -0.00004 0.00008 -0.00022 -0.00014 2.03387 R40 2.64376 -0.00016 0.00051 -0.00054 -0.00003 2.64373 R41 2.64331 -0.00020 0.00032 -0.00097 -0.00065 2.64266 R42 2.03524 0.00004 0.00004 -0.00006 -0.00001 2.03523 R43 2.61024 -0.00001 0.00001 0.00013 0.00013 2.61037 R44 2.04197 0.00009 -0.00029 0.00033 0.00004 2.04201 R45 2.61156 0.00008 -0.00006 0.00041 0.00036 2.61191 R46 2.04028 0.00006 -0.00017 0.00034 0.00017 2.04045 R47 2.64378 -0.00014 0.00035 -0.00072 -0.00037 2.64341 R48 2.04127 0.00002 -0.00009 0.00005 -0.00005 2.04122 R49 2.64170 -0.00016 0.00029 -0.00047 -0.00018 2.64153 R50 2.04150 0.00002 -0.00009 -0.00002 -0.00011 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Maximum Force 0.000518 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.089026 0.000006 NO RMS Displacement 0.017131 0.000004 NO Predicted change in Energy=-1.162249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748798 -1.592063 2.603627 2 9 0 -3.554109 -0.928217 1.739364 3 9 0 -6.927611 -0.942488 -1.495170 4 8 0 -0.777257 0.295397 -1.220460 5 7 0 -2.173344 1.988215 0.792444 6 7 0 1.560260 -1.044136 0.240525 7 7 0 -1.967839 2.720233 -0.323206 8 7 0 -3.790757 3.456458 0.776711 9 7 0 8.650002 0.811229 -1.731788 10 6 0 -1.499559 -0.191996 -0.116573 11 6 0 -0.866454 -1.552712 0.281840 12 6 0 -1.366125 0.816064 1.044768 13 6 0 -2.966137 -0.398121 -0.485338 14 6 0 -0.782679 -2.491521 -0.918038 15 6 0 0.491019 -1.372797 0.894030 16 6 0 -3.927967 -0.758929 0.451228 17 6 0 -3.406412 -0.228954 -1.795123 18 6 0 2.655252 -0.942854 1.067004 19 6 0 -5.261236 -0.948236 0.147687 20 6 0 -4.735546 -0.408795 -2.153225 21 6 0 -3.268105 2.430020 1.423829 22 6 0 2.400003 -1.203122 2.386166 23 6 0 -5.639079 -0.765677 -1.170203 24 6 0 3.949448 -0.572207 0.485940 25 6 0 -2.962618 3.587557 -0.284017 26 6 0 5.126284 -0.587164 1.242275 27 6 0 4.015214 -0.194466 -0.858902 28 6 0 6.335084 -0.230450 0.676870 29 6 0 5.219073 0.163200 -1.436119 30 6 0 6.387428 0.147620 -0.668884 31 6 0 7.633816 0.514546 -1.258546 32 1 0 -1.522144 -1.983677 1.038793 33 1 0 -0.322190 1.114926 1.119602 34 1 0 -1.685986 0.391343 1.991285 35 1 0 -0.106954 -2.079012 -1.663068 36 1 0 -1.764954 -2.625990 -1.368010 37 1 0 -0.407964 -3.464769 -0.606304 38 1 0 -1.012169 1.233106 -1.318074 39 1 0 -2.678597 0.043807 -2.544420 40 1 0 -5.972732 -1.223683 0.910461 41 1 0 -5.069614 -0.277211 -3.171302 42 1 0 -3.633341 1.985493 2.334370 43 1 0 3.076270 -1.184890 3.223247 44 1 0 -3.086498 4.339274 -1.045263 45 1 0 5.102975 -0.887308 2.280079 46 1 0 3.106277 -0.184901 -1.441670 47 1 0 7.239220 -0.246467 1.267669 48 1 0 5.261152 0.455141 -2.475331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438766 0.000000 3 F 8.726359 4.673642 0.000000 4 O 4.529347 4.238950 6.279705 0.000000 5 N 4.963636 3.362848 6.035334 2.977663 0.000000 6 N 2.557918 5.330733 8.664117 3.064769 4.841442 7 N 5.877276 4.481254 6.276015 2.846468 1.350096 8 N 7.030843 4.495340 5.861060 4.802311 2.184494 9 N 9.327415 12.806830 15.677805 9.455197 11.175950 10 C 3.796680 2.864908 5.650444 1.406357 2.456342 11 C 2.828654 3.120554 6.345689 2.383352 3.808785 12 C 3.563989 2.883098 6.361912 2.397732 1.445409 13 C 4.976740 2.361357 4.124242 2.410927 2.820611 14 C 3.944181 4.145664 6.363394 2.803284 4.992768 15 C 1.742770 4.156356 7.805736 2.976989 4.290169 16 C 5.215272 1.351932 3.580506 3.719290 3.277489 17 C 6.202647 3.606019 3.605266 2.741832 3.623782 18 C 2.533229 6.245674 9.919476 4.306724 5.655253 19 C 6.524313 2.334121 2.340047 4.850208 4.309702 20 C 7.355664 4.100956 2.350109 4.127226 4.581212 21 C 5.805565 3.385132 5.769432 4.213455 1.338783 22 C 1.710275 5.995445 10.106289 5.034708 5.800007 23 C 7.465231 3.583169 1.340590 4.976517 4.842234 24 C 3.971004 7.615851 11.062203 5.099635 6.643666 25 C 6.995825 4.983588 6.140796 4.060917 2.083175 26 C 4.693132 8.701300 12.365931 6.457226 7.753676 27 C 4.961034 8.036418 10.986801 4.830990 6.766778 28 C 6.064072 9.970551 13.458226 7.379821 8.793701 29 C 6.275656 9.393807 12.197048 6.001663 7.933789 30 C 6.747590 10.285486 13.385117 7.187404 8.877505 31 C 8.170536 11.672132 14.636055 8.414013 10.127124 32 H 2.785542 2.394509 6.060043 3.294429 4.032453 33 H 3.267588 3.873478 7.396051 2.520833 2.072785 34 H 3.199537 2.300996 6.434990 3.339207 2.055416 35 H 4.378826 4.978328 6.916737 2.506596 5.180911 36 H 4.812676 3.967276 5.431701 3.087364 5.111285 37 H 3.892143 4.672738 7.046828 3.827847 5.899839 38 H 5.144154 4.525561 6.305318 0.971602 2.524441 39 H 6.397303 4.479079 4.486405 2.330507 3.894954 40 H 6.941288 2.573737 2.603445 5.817336 4.976502 41 H 8.302563 5.180270 2.589241 4.749525 5.406645 42 H 5.663439 2.974898 5.838721 4.863174 2.123472 43 H 2.442713 6.799243 11.063447 6.065266 6.598169 44 H 7.950135 5.976560 6.546264 4.660067 3.120657 45 H 4.422694 8.674050 12.609145 6.944759 7.964076 46 H 4.888991 7.418371 10.062590 3.919369 6.130913 47 H 6.761731 10.825120 14.450496 8.411201 9.685866 48 H 7.095646 9.868442 12.307723 6.169489 8.264406 6 7 8 9 10 6 N 0.000000 7 N 5.189967 0.000000 8 N 7.012577 2.252749 0.000000 9 N 7.589258 10.879657 12.963884 0.000000 10 C 3.196272 2.956867 4.399860 10.326130 0.000000 11 C 2.479777 4.453896 5.821360 10.010287 1.552773 12 C 3.559618 2.420594 3.594771 10.393849 1.543601 13 C 4.629523 3.278265 4.138907 11.745248 1.526213 14 C 2.987734 5.377807 6.877439 10.027254 2.538519 15 C 1.295517 4.927529 6.455159 8.844993 2.525472 16 C 5.499670 4.067730 4.230161 12.862203 2.557533 17 C 5.429200 3.596351 4.510467 12.101368 2.540666 18 C 1.375621 6.060022 7.809562 6.844492 4.384871 19 C 6.822801 4.952360 4.686076 14.147462 3.846030 20 C 6.765418 4.560701 4.941390 13.447638 3.829696 21 C 6.064905 2.197055 1.321175 12.434616 3.517891 22 C 2.309592 6.466178 7.913757 7.750977 4.742642 23 C 7.341538 5.132931 5.003318 14.386794 4.309858 24 C 2.447686 6.819763 8.730721 5.378421 5.495386 25 C 6.494933 1.320368 1.352090 12.027343 4.056304 26 C 3.732138 7.982242 9.802105 4.818417 6.775280 27 C 2.820901 6.676778 8.771412 4.822304 5.564510 28 C 4.863273 8.868213 10.776638 3.499368 7.874811 29 C 4.201870 7.709001 9.844756 3.504088 6.856193 30 C 5.054588 8.749190 10.799705 2.586384 7.913593 31 C 6.447076 9.896044 11.971549 1.159575 9.231567 32 H 3.319817 4.917363 5.900031 10.906887 2.132019 33 H 2.996322 2.714197 4.198965 9.419283 2.149969 34 H 3.957762 3.295457 3.911544 10.994100 2.195018 35 H 2.733905 5.318917 7.082680 9.221849 2.809239 36 H 4.018295 5.451136 6.760169 10.973519 2.749701 37 H 3.232721 6.384952 7.826839 10.079564 3.484603 38 H 3.772592 2.028451 4.129403 9.680221 1.926673 39 H 5.187238 3.549961 4.890092 11.383605 2.709275 40 H 7.564854 5.754614 5.165523 14.998224 4.704090 41 H 7.495596 5.168880 5.582344 13.837802 4.699353 42 H 6.366815 3.221250 2.148213 12.992038 3.911726 43 H 3.348840 7.298654 8.641974 7.720321 5.751386 44 H 7.226805 2.096200 2.143580 12.274520 4.890117 45 H 4.090868 8.353912 10.011338 5.617963 7.058388 46 H 2.440949 5.952933 8.108625 5.639976 4.792667 47 H 5.825967 9.803170 11.645304 3.479334 8.847901 48 H 4.829111 7.875315 10.075751 3.487687 7.189558 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516011 2.524977 0.000000 14 C 1.525807 3.890133 3.055658 0.000000 15 C 1.499959 2.874512 3.847672 2.481419 0.000000 16 C 3.167278 3.065278 1.390128 3.843124 4.483341 17 C 3.538007 3.649632 1.392119 3.573858 4.871333 18 C 3.659347 4.389278 5.857176 4.261236 2.213295 19 C 4.438186 4.369142 2.443527 4.855406 5.815988 20 C 4.712533 4.804211 2.431619 4.635580 6.126341 21 C 4.788969 2.523107 3.425563 5.990263 5.373371 22 C 3.901299 4.478859 6.139138 4.765207 2.428884 23 C 5.050327 5.066176 2.783659 5.160111 6.496750 24 C 4.918939 5.522219 6.985629 5.296031 3.573264 25 C 5.580006 3.463472 3.990761 6.489169 6.157964 26 C 6.145537 6.645256 8.276935 6.573383 4.714252 27 C 5.193920 5.796890 6.994304 5.319749 4.108672 28 C 7.332569 7.780691 9.375049 7.636669 5.958625 29 C 6.552051 7.067239 8.259342 6.583083 5.490299 30 C 7.510912 7.968752 9.371270 7.644447 6.286653 31 C 8.882619 9.294897 10.667231 8.943700 7.695141 32 H 1.090248 2.804092 2.630984 2.152650 2.108781 33 H 2.848571 1.088447 3.443195 4.167791 2.626967 34 H 2.715362 1.085630 2.897533 4.194166 3.009238 35 H 2.153253 4.159249 3.519570 1.087123 2.719386 36 H 2.163615 4.222357 2.680550 1.088770 3.431724 37 H 2.157539 4.687179 3.995399 1.088485 2.726814 38 H 3.215857 2.425331 2.678123 3.753071 3.734128 39 H 3.717590 3.898876 2.125511 3.559145 4.886325 40 H 5.155338 5.039786 3.416054 5.646900 6.465492 41 H 5.587275 5.717195 3.413742 5.325240 6.974802 42 H 4.938364 2.858479 3.752003 6.224796 5.510266 43 H 4.932772 5.337083 7.133252 5.809390 3.484836 44 H 6.434695 4.443076 4.771888 7.209960 7.013362 45 H 6.330071 6.802699 8.543852 6.887842 4.840141 46 H 4.541363 5.214085 6.150955 4.551776 3.702184 47 H 8.269225 8.673559 10.355933 8.612111 6.851748 48 H 7.012918 7.512800 8.507433 6.901875 6.119487 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.614513 6.741305 0.000000 19 C 1.380428 2.780692 7.969689 0.000000 20 C 2.749173 1.388228 8.079542 2.421062 0.000000 21 C 3.398642 4.177430 6.825669 4.124769 4.796621 22 C 6.632080 7.221262 1.368605 7.985632 8.494297 23 C 2.357327 2.379789 8.592579 1.383086 1.382052 24 C 7.879704 7.709069 1.466274 9.224560 9.078603 25 C 4.512697 4.128699 7.342367 5.103277 4.754792 26 C 9.090364 9.064270 2.502645 10.451271 10.431535 27 C 8.070265 7.480523 2.473600 9.361298 8.848560 28 C 10.279125 10.050248 3.768406 11.630558 11.428040 29 C 9.385134 8.641855 3.749955 10.657420 9.996793 30 C 10.415558 9.865573 4.258119 11.728557 11.235365 31 C 11.756695 11.078237 5.684918 13.053719 12.436001 32 H 2.762829 3.828916 4.305200 3.980831 4.795330 33 H 4.118213 4.451298 3.619722 5.440168 5.701827 34 H 2.953198 4.204939 4.634731 4.239780 5.207398 35 H 4.562127 3.785046 4.046471 5.578898 4.945073 36 H 3.387354 2.936425 5.319818 4.163674 3.789055 37 H 4.564029 4.568860 4.306193 5.518667 5.519050 38 H 3.949749 2.845628 4.886039 4.996126 4.154138 39 H 3.343534 1.079611 6.516581 3.860261 2.142177 40 H 2.146615 3.859491 8.633973 1.078853 3.403064 41 H 3.828594 2.159268 8.836281 3.391560 1.079535 42 H 3.341389 4.691266 7.051796 4.004796 5.204419 43 H 7.544857 8.253667 2.210254 8.889830 9.514896 44 H 5.379520 4.640403 8.082712 5.840409 5.146950 45 H 9.215155 9.457820 2.732395 10.581477 10.801836 46 H 7.307062 6.522422 2.659203 8.551257 7.877222 47 H 11.208714 11.077477 4.640904 12.570133 12.454875 48 H 9.720012 8.721086 4.614460 10.934822 10.039130 21 22 23 24 25 21 C 0.000000 22 C 6.800975 0.000000 23 C 4.750053 8.801474 0.000000 24 C 7.873124 2.531737 9.732425 0.000000 25 C 2.085654 7.670605 5.186465 8.103896 0.000000 26 C 8.922002 3.020016 11.033810 1.399003 9.229745 27 C 8.071278 3.762547 9.676185 1.398433 7.957658 28 C 9.992862 4.399164 12.127602 2.417542 10.096917 29 C 9.238505 4.942050 10.901055 2.418074 8.943915 30 C 10.139927 5.201672 12.071549 2.792045 9.970188 31 C 11.389296 6.605082 13.334786 4.218866 11.075988 32 H 4.762075 4.219942 4.828286 5.677695 5.904528 33 H 3.240438 3.793134 6.086804 4.636253 3.880195 34 H 2.642216 4.403812 5.192364 5.912074 4.125842 35 H 6.312937 4.842345 5.707204 4.831469 6.493582 36 H 5.968003 5.784916 4.302178 6.348980 6.420094 37 H 6.859328 4.685573 5.913345 5.342934 7.507691 38 H 3.746983 5.594597 5.042351 5.579540 3.227532 39 H 4.667819 7.187327 3.362765 7.313927 4.212868 40 H 4.574724 8.501813 2.156446 9.952603 5.799621 41 H 5.629365 9.356170 2.137121 9.736833 5.264245 42 H 1.077073 6.824308 4.886098 8.213234 3.142042 43 H 7.520410 1.076279 9.769107 2.937800 8.458446 44 H 3.126444 8.520243 5.708923 8.716179 1.076996 45 H 9.045043 2.723426 11.283216 2.156118 9.573546 46 H 7.462013 4.023421 8.768822 2.139304 7.238997 47 H 10.843978 5.058088 13.117294 3.397029 11.008405 48 H 9.583936 5.879639 11.045759 3.397813 9.068863 26 27 28 29 30 26 C 0.000000 27 C 2.409074 0.000000 28 C 1.381349 2.782389 0.000000 29 C 2.783065 1.382166 2.421810 0.000000 30 C 2.404770 2.404273 1.398831 1.397836 0.000000 31 C 3.708853 3.709001 2.446949 2.446622 1.426821 32 H 6.796562 6.120855 8.058587 7.495218 8.367791 33 H 5.709468 4.943891 6.806273 6.176009 7.010944 34 H 6.922826 6.400814 8.151802 7.712263 8.503877 35 H 6.168744 4.603310 7.098756 5.783216 6.937095 36 H 7.645885 6.291410 8.690843 7.520695 8.639619 37 H 6.505824 5.506649 7.587888 6.746428 7.696143 38 H 6.895605 5.246272 7.752672 6.323528 7.506914 39 H 8.697893 6.906869 9.575926 7.975950 9.258575 40 H 11.122204 10.195538 12.350037 11.518958 12.535883 41 H 11.114497 9.374867 12.036517 10.443270 11.734836 42 H 9.194686 8.570274 10.345395 9.792986 10.621352 43 H 2.912745 4.304242 4.244391 5.302702 5.280912 44 H 9.846441 8.427564 10.611989 9.304561 10.366624 45 H 1.080586 3.393591 2.125990 3.863570 3.378946 46 H 3.383165 1.079757 3.862056 2.141288 3.387288 47 H 2.140379 3.862542 1.080168 3.399896 2.151997 48 H 3.863312 2.141773 3.399961 1.080259 2.150888 31 32 33 34 35 31 C 0.000000 32 H 9.764757 0.000000 33 H 8.325507 3.323817 0.000000 34 H 9.870932 2.564139 1.772947 0.000000 35 H 8.173720 3.051541 4.241558 4.685114 0.000000 36 H 9.910188 2.502843 4.718498 4.516126 1.770652 37 H 8.996142 2.478180 4.894865 4.821868 1.768524 38 H 8.675997 4.020273 2.536198 3.480582 3.450878 39 H 10.402928 4.276387 4.486089 4.656036 3.449128 40 H 13.887555 4.516835 6.118942 4.706663 6.462352 41 H 12.870999 5.763806 6.548887 6.208719 5.490833 42 H 11.917279 4.678673 3.632804 2.539923 6.703366 43 H 6.614059 5.153185 4.611291 5.165397 5.899868 44 H 11.384162 6.838875 4.767018 5.173800 7.103081 45 H 4.570801 6.828984 5.898141 6.914358 6.641681 46 H 4.584906 5.550727 4.472589 5.923092 3.736512 47 H 2.667697 8.934864 7.684416 8.977179 8.118726 48 H 2.667138 8.019352 6.673273 8.259386 5.991516 36 37 38 39 40 36 H 0.000000 37 H 1.767815 0.000000 38 H 3.932150 4.789751 0.000000 39 H 3.057204 4.606753 2.386491 0.000000 40 H 4.986311 6.187867 5.967359 4.939035 0.000000 41 H 4.437274 6.202477 4.709392 2.492588 4.286283 42 H 6.201956 6.982548 4.558176 5.337065 4.218896 43 H 6.825970 5.657136 6.571577 8.239792 9.339964 44 H 7.096868 8.262585 3.745069 4.567810 6.565188 45 H 7.968689 6.733866 7.405258 9.203022 11.165137 46 H 5.449149 4.879063 4.357478 5.893482 9.436101 47 H 9.679054 8.505802 8.772721 10.629176 13.252858 48 H 7.751496 7.141276 6.426432 7.950697 11.852519 41 42 43 44 45 41 H 0.000000 42 H 6.123326 0.000000 43 H 10.395651 7.473975 0.000000 44 H 5.455705 4.154665 9.312157 0.000000 45 H 11.557306 9.196692 2.255139 10.268521 0.000000 46 H 8.357352 8.024433 4.770988 7.679567 4.281541 47 H 13.084831 11.150430 4.694154 11.532525 2.449326 48 H 10.380050 10.226789 6.319589 9.317448 4.943795 46 47 48 46 H 0.000000 47 H 4.942219 0.000000 48 H 2.474186 4.291276 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898907 0.0623146 0.0603530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.6230927956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.5832585153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000207 -0.000096 -0.000768 Rot= 1.000000 0.000122 0.000036 0.000126 Ang= 0.02 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2770 2589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 809 238. Error on total polarization charges = 0.00969 SCF Done: E(RPW6B95D3) = -1797.55750800 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000135749 -0.000027588 0.000180597 2 9 0.000134646 -0.000029958 0.000230715 3 9 0.000449761 0.000066924 0.000126285 4 8 -0.000216029 0.000360699 -0.000010444 5 7 0.000272288 -0.000268586 0.000128241 6 7 -0.000242160 -0.000294332 0.000445670 7 7 -0.000188582 -0.000032813 0.000031353 8 7 0.000689659 -0.000548445 0.000008494 9 7 -0.000330259 -0.000010538 -0.000105418 10 6 0.000266451 0.000228689 -0.000285454 11 6 0.000057859 -0.000047673 0.000032223 12 6 -0.000234918 0.000189991 0.000091298 13 6 -0.000178384 -0.000072582 0.000204598 14 6 -0.000044477 -0.000137752 -0.000249261 15 6 0.000165818 0.000279801 -0.000390541 16 6 -0.000074775 0.000061904 -0.000282103 17 6 -0.000114136 -0.000073746 -0.000133757 18 6 -0.000046510 0.000083223 0.000061067 19 6 0.000278019 0.000028351 0.000091922 20 6 0.000181123 -0.000042089 0.000127687 21 6 -0.000463303 0.000189324 0.000298801 22 6 0.000149255 0.000009096 -0.000041305 23 6 -0.000703866 -0.000081323 -0.000334480 24 6 0.000204599 -0.000074618 0.000092997 25 6 -0.000076651 0.000422497 -0.000374343 26 6 0.000045461 0.000106236 -0.000174222 27 6 0.000004645 0.000066342 -0.000327056 28 6 -0.000241632 -0.000071621 0.000083249 29 6 -0.000094717 -0.000117212 0.000397702 30 6 -0.000099379 0.000118775 -0.000458629 31 6 0.000526997 -0.000011981 0.000339704 32 1 -0.000079622 -0.000129436 0.000121446 33 1 0.000065525 -0.000046534 0.000019285 34 1 -0.000027090 -0.000082926 -0.000050715 35 1 -0.000016441 0.000031759 0.000125148 36 1 0.000013827 -0.000024862 0.000006502 37 1 0.000001211 -0.000001276 -0.000017915 38 1 -0.000005249 -0.000065653 -0.000118784 39 1 0.000104110 0.000052947 0.000101155 40 1 -0.000031574 0.000006805 -0.000023911 41 1 -0.000069508 0.000009155 0.000002367 42 1 -0.000030128 -0.000074813 0.000019225 43 1 0.000057008 -0.000003796 -0.000029609 44 1 0.000013196 0.000037184 -0.000037230 45 1 -0.000010404 -0.000011021 0.000076435 46 1 -0.000038968 -0.000017854 0.000077488 47 1 0.000069127 0.000022231 -0.000022113 48 1 0.000043923 0.000029094 -0.000054364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703866 RMS 0.000195882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564119 RMS 0.000114195 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= -2.32D-06 DEPred=-1.16D-05 R= 1.99D-01 Trust test= 1.99D-01 RLast= 4.23D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00189 0.00324 0.00339 0.00435 0.00605 Eigenvalues --- 0.01016 0.01185 0.01320 0.01452 0.01667 Eigenvalues --- 0.01720 0.01744 0.01783 0.01843 0.02017 Eigenvalues --- 0.02111 0.02121 0.02180 0.02187 0.02203 Eigenvalues --- 0.02224 0.02226 0.02229 0.02229 0.02256 Eigenvalues --- 0.02261 0.02276 0.02285 0.02290 0.02313 Eigenvalues --- 0.02319 0.02331 0.02366 0.02433 0.02522 Eigenvalues --- 0.02564 0.02605 0.03557 0.03971 0.04796 Eigenvalues --- 0.05247 0.05454 0.05674 0.05735 0.05800 Eigenvalues --- 0.05962 0.06473 0.07680 0.09264 0.12644 Eigenvalues --- 0.15444 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16124 0.16165 0.16809 Eigenvalues --- 0.17335 0.17705 0.18571 0.22027 0.22238 Eigenvalues --- 0.22404 0.22998 0.23434 0.23636 0.23967 Eigenvalues --- 0.24098 0.24459 0.24842 0.24909 0.24968 Eigenvalues --- 0.24999 0.25000 0.25000 0.25175 0.26624 Eigenvalues --- 0.26755 0.27059 0.29048 0.29667 0.29916 Eigenvalues --- 0.30732 0.31584 0.32978 0.33969 0.34708 Eigenvalues --- 0.34953 0.34972 0.35007 0.35280 0.35450 Eigenvalues --- 0.35853 0.35934 0.35955 0.35993 0.36039 Eigenvalues --- 0.36052 0.36144 0.36250 0.36350 0.36467 Eigenvalues --- 0.36728 0.39385 0.41332 0.42138 0.42893 Eigenvalues --- 0.43511 0.43851 0.45073 0.46116 0.46591 Eigenvalues --- 0.47253 0.47470 0.47978 0.48037 0.48093 Eigenvalues --- 0.48384 0.48840 0.49136 0.49629 0.52766 Eigenvalues --- 0.53200 0.53733 0.55601 0.57379 0.60709 Eigenvalues --- 0.62153 0.66291 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.64264266D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64125 0.58771 -0.29546 -0.08265 0.14915 Iteration 1 RMS(Cart)= 0.00816823 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29336 0.00022 0.00058 0.00026 0.00084 3.29420 R2 3.23195 0.00024 0.00048 0.00021 0.00068 3.23264 R3 2.55478 0.00026 0.00051 0.00008 0.00059 2.55537 R4 2.53335 -0.00047 -0.00072 -0.00019 -0.00091 2.53244 R5 2.65763 0.00009 -0.00085 0.00058 -0.00027 2.65736 R6 1.83606 -0.00005 -0.00004 0.00001 -0.00003 1.83603 R7 2.55131 0.00022 -0.00042 0.00065 0.00023 2.55154 R8 2.73143 -0.00034 -0.00044 -0.00026 -0.00070 2.73072 R9 2.52993 0.00010 0.00064 -0.00026 0.00039 2.53032 R10 2.44817 -0.00044 -0.00057 -0.00012 -0.00069 2.44749 R11 2.59955 -0.00005 -0.00038 0.00025 -0.00013 2.59942 R12 2.49513 -0.00010 0.00019 -0.00020 -0.00002 2.49512 R13 2.49666 -0.00023 -0.00092 0.00036 -0.00056 2.49610 R14 2.55508 0.00001 -0.00033 0.00021 -0.00012 2.55496 R15 2.19128 -0.00025 -0.00016 -0.00000 -0.00016 2.19112 R16 2.93432 0.00026 -0.00014 0.00105 0.00090 2.93522 R17 2.91698 -0.00005 -0.00019 0.00012 -0.00006 2.91692 R18 2.88413 0.00001 0.00002 0.00006 0.00008 2.88420 R19 2.88336 0.00018 -0.00013 0.00041 0.00028 2.88364 R20 2.83451 0.00010 -0.00025 0.00037 0.00011 2.83462 R21 2.06027 0.00018 0.00031 0.00009 0.00040 2.06067 R22 2.05687 0.00005 0.00009 0.00002 0.00011 2.05698 R23 2.05154 -0.00001 0.00007 -0.00015 -0.00008 2.05147 R24 2.62696 -0.00019 -0.00014 -0.00016 -0.00030 2.62666 R25 2.63072 -0.00003 -0.00010 0.00014 0.00005 2.63077 R26 2.05437 -0.00009 0.00000 -0.00016 -0.00015 2.05421 R27 2.05748 -0.00001 0.00003 -0.00002 0.00001 2.05749 R28 2.05694 -0.00000 0.00005 -0.00004 0.00001 2.05695 R29 2.60863 -0.00007 -0.00007 -0.00007 -0.00014 2.60849 R30 2.62337 -0.00003 -0.00013 -0.00004 -0.00017 2.62320 R31 2.04017 0.00001 0.00006 -0.00001 0.00005 2.04022 R32 2.58629 -0.00008 0.00000 -0.00013 -0.00013 2.58616 R33 2.77086 0.00010 -0.00006 0.00021 0.00015 2.77101 R34 2.61365 0.00016 0.00001 0.00023 0.00023 2.61389 R35 2.03874 0.00000 -0.00004 0.00005 0.00001 2.03874 R36 2.61170 0.00000 0.00003 0.00008 0.00011 2.61181 R37 2.04003 0.00002 -0.00002 0.00007 0.00005 2.04007 R38 2.03537 0.00005 -0.00001 0.00012 0.00011 2.03548 R39 2.03387 0.00001 -0.00008 0.00009 0.00002 2.03389 R40 2.64373 -0.00010 -0.00031 0.00004 -0.00027 2.64346 R41 2.64266 0.00010 -0.00034 0.00046 0.00012 2.64278 R42 2.03523 0.00006 -0.00011 0.00018 0.00007 2.03529 R43 2.61037 -0.00012 0.00006 -0.00019 -0.00013 2.61025 R44 2.04201 0.00008 0.00015 0.00003 0.00019 2.04220 R45 2.61191 -0.00009 0.00010 -0.00023 -0.00013 2.61179 R46 2.04045 -0.00001 0.00015 -0.00013 0.00001 2.04046 R47 2.64341 0.00004 -0.00030 0.00029 -0.00000 2.64341 R48 2.04122 0.00005 0.00004 0.00006 0.00009 2.04132 R49 2.64153 -0.00008 -0.00018 0.00003 -0.00015 2.64138 R50 2.04139 0.00006 0.00002 0.00011 0.00012 2.04152 R51 2.69630 0.00007 0.00030 -0.00013 0.00017 2.69647 A1 1.56026 -0.00001 -0.00048 0.00033 -0.00015 1.56011 A2 1.86414 0.00016 -0.00035 0.00116 0.00081 1.86495 A3 2.09317 -0.00021 -0.00053 0.00022 -0.00030 2.09287 A4 1.91268 0.00002 -0.00011 -0.00002 -0.00013 1.91255 A5 2.26785 0.00019 0.00053 -0.00006 0.00047 2.26832 A6 1.95258 0.00029 0.00027 0.00046 0.00073 1.95331 A7 1.78949 0.00018 -0.00085 0.00142 0.00057 1.79006 A8 1.78983 0.00056 -0.00096 0.00219 0.00123 1.79107 A9 1.87097 0.00027 -0.00054 0.00193 0.00140 1.87237 A10 1.89634 0.00001 -0.00056 0.00108 0.00052 1.89686 A11 1.92909 -0.00011 0.00012 -0.00048 -0.00037 1.92873 A12 1.92197 -0.00026 0.00023 -0.00135 -0.00113 1.92084 A13 1.91287 -0.00006 -0.00015 -0.00073 -0.00088 1.91198 A14 1.93163 0.00015 0.00087 -0.00038 0.00049 1.93211 A15 1.93885 0.00007 -0.00056 0.00067 0.00011 1.93896 A16 1.94830 -0.00011 -0.00057 0.00023 -0.00034 1.94796 A17 1.85389 0.00001 0.00009 -0.00022 -0.00013 1.85376 A18 1.92311 0.00007 -0.00049 0.00066 0.00017 1.92328 A19 1.91324 -0.00003 0.00110 -0.00074 0.00036 1.91360 A20 1.88423 -0.00002 0.00053 -0.00070 -0.00017 1.88406 A21 1.92835 0.00001 0.00000 0.00046 0.00046 1.92881 A22 1.90177 -0.00005 0.00011 0.00001 0.00012 1.90189 A23 1.88065 0.00011 0.00054 0.00004 0.00057 1.88122 A24 1.89015 -0.00002 -0.00103 0.00029 -0.00073 1.88941 A25 1.95518 -0.00008 0.00019 -0.00060 -0.00042 1.95477 A26 1.90716 0.00002 0.00020 -0.00019 0.00001 1.90717 A27 2.13783 -0.00003 0.00066 0.00008 0.00074 2.13857 A28 2.11160 -0.00004 -0.00054 -0.00016 -0.00070 2.11090 A29 2.03376 0.00007 -0.00012 0.00008 -0.00004 2.03372 A30 1.91727 -0.00015 -0.00094 -0.00012 -0.00106 1.91621 A31 1.92992 0.00005 0.00001 0.00026 0.00027 1.93019 A32 1.92179 0.00003 0.00027 -0.00008 0.00019 1.92198 A33 1.90118 0.00006 0.00027 0.00010 0.00037 1.90155 A34 1.89818 0.00004 0.00016 -0.00001 0.00015 1.89833 A35 1.89496 -0.00002 0.00025 -0.00015 0.00010 1.89506 A36 1.98742 -0.00014 0.00016 -0.00053 -0.00037 1.98705 A37 2.11664 0.00013 0.00025 0.00028 0.00053 2.11717 A38 2.17911 0.00001 -0.00042 0.00026 -0.00016 2.17895 A39 2.07499 -0.00007 0.00011 -0.00009 0.00002 2.07501 A40 2.04815 0.00010 -0.00016 0.00017 0.00001 2.04816 A41 2.16002 -0.00003 0.00005 -0.00008 -0.00003 2.15998 A42 2.12911 -0.00001 0.00000 0.00003 0.00003 2.12914 A43 2.06064 -0.00014 -0.00075 -0.00027 -0.00102 2.05962 A44 2.09341 0.00015 0.00075 0.00025 0.00099 2.09440 A45 2.00054 -0.00005 -0.00018 -0.00004 -0.00022 2.00033 A46 2.07499 -0.00011 -0.00063 0.00018 -0.00044 2.07455 A47 2.20764 0.00016 0.00080 -0.00014 0.00066 2.20829 A48 2.04348 0.00007 0.00023 0.00011 0.00034 2.04382 A49 2.11357 0.00000 0.00012 -0.00003 0.00009 2.11365 A50 2.12613 -0.00008 -0.00035 -0.00008 -0.00042 2.12571 A51 2.06679 0.00003 0.00029 -0.00005 0.00024 2.06703 A52 2.12206 0.00005 0.00023 0.00010 0.00033 2.12239 A53 2.09434 -0.00008 -0.00052 -0.00005 -0.00057 2.09377 A54 1.92717 -0.00034 0.00068 -0.00132 -0.00064 1.92653 A55 2.14098 0.00015 -0.00030 0.00022 -0.00007 2.14090 A56 2.21501 0.00019 -0.00037 0.00109 0.00072 2.21574 A57 1.92396 -0.00009 0.00022 -0.00021 0.00001 1.92397 A58 2.10784 0.00010 0.00012 0.00026 0.00038 2.10822 A59 2.25138 -0.00002 -0.00034 -0.00005 -0.00039 2.25099 A60 2.06707 0.00005 0.00017 0.00006 0.00023 2.06730 A61 2.08290 0.00008 0.00028 0.00002 0.00030 2.08320 A62 2.13321 -0.00013 -0.00045 -0.00008 -0.00053 2.13268 A63 2.12414 0.00009 0.00062 -0.00027 0.00036 2.12449 A64 2.08391 -0.00011 -0.00061 0.00014 -0.00047 2.08344 A65 2.07514 0.00001 -0.00001 0.00013 0.00011 2.07526 A66 2.00540 -0.00043 0.00123 -0.00227 -0.00104 2.00436 A67 2.12253 0.00019 -0.00047 0.00098 0.00050 2.12304 A68 2.15524 0.00023 -0.00075 0.00129 0.00053 2.15578 A69 2.10839 -0.00000 0.00006 -0.00013 -0.00007 2.10833 A70 2.09907 -0.00001 -0.00023 0.00011 -0.00012 2.09895 A71 2.07569 0.00001 0.00016 0.00003 0.00019 2.07587 A72 2.10886 -0.00008 -0.00030 -0.00002 -0.00032 2.10854 A73 2.07355 -0.00005 -0.00061 0.00013 -0.00048 2.07307 A74 2.10077 0.00013 0.00091 -0.00010 0.00081 2.10158 A75 2.09015 0.00006 0.00027 -0.00002 0.00025 2.09041 A76 2.09992 0.00003 0.00042 -0.00012 0.00029 2.10021 A77 2.09311 -0.00009 -0.00069 0.00015 -0.00054 2.09257 A78 2.08967 0.00011 0.00060 -0.00015 0.00045 2.09012 A79 2.10089 -0.00001 0.00009 0.00001 0.00010 2.10098 A80 2.09263 -0.00010 -0.00069 0.00014 -0.00055 2.09208 A81 2.09414 -0.00010 -0.00062 0.00019 -0.00043 2.09372 A82 2.09414 -0.00009 0.00005 -0.00007 -0.00001 2.09413 A83 2.09490 0.00019 0.00057 -0.00013 0.00044 2.09534 A84 3.13559 0.00053 0.00629 -0.00200 0.00429 3.13988 A85 3.14200 -0.00001 -0.00057 0.00061 0.00003 3.14203 D1 0.00451 0.00003 -0.00012 0.00060 0.00047 0.00498 D2 -3.13193 0.00003 0.00126 0.00001 0.00127 -3.13067 D3 -0.00473 -0.00001 -0.00008 0.00012 0.00004 -0.00469 D4 3.13359 -0.00000 -0.00022 0.00001 -0.00021 3.13338 D5 -2.88528 0.00000 0.00324 -0.00266 0.00058 -2.88470 D6 -0.80864 -0.00014 0.00290 -0.00260 0.00030 -0.80834 D7 1.31404 -0.00002 0.00368 -0.00268 0.00101 1.31504 D8 3.02273 0.00007 0.00000 0.00062 0.00062 3.02335 D9 0.01442 0.00004 0.00066 -0.00033 0.00033 0.01475 D10 -1.01391 0.00001 0.00051 -0.00215 -0.00165 -1.01556 D11 1.06068 -0.00003 -0.00068 -0.00152 -0.00219 1.05849 D12 3.12811 0.00003 -0.00007 -0.00172 -0.00179 3.12632 D13 1.96366 0.00002 -0.00040 -0.00097 -0.00137 1.96229 D14 -2.24493 -0.00003 -0.00158 -0.00034 -0.00192 -2.24684 D15 -0.17750 0.00003 -0.00098 -0.00054 -0.00151 -0.17902 D16 -0.02085 -0.00004 -0.00064 0.00027 -0.00037 -0.02122 D17 3.12752 -0.00004 -0.00139 0.00010 -0.00128 3.12624 D18 -3.01167 -0.00003 0.00022 -0.00083 -0.00061 -3.01228 D19 0.13670 -0.00002 -0.00052 -0.00100 -0.00152 0.13518 D20 -0.00290 -0.00004 0.00028 -0.00113 -0.00085 -0.00375 D21 3.13333 -0.00004 -0.00115 -0.00052 -0.00167 3.13165 D22 -0.00091 0.00004 -0.00035 0.00125 0.00090 -0.00001 D23 -3.13718 0.00003 0.00035 0.00089 0.00124 -3.13594 D24 -0.00377 -0.00002 -0.00052 0.00034 -0.00018 -0.00395 D25 3.13234 -0.00002 -0.00033 0.00001 -0.00032 3.13202 D26 0.01710 0.00003 0.00029 -0.00003 0.00025 0.01736 D27 -3.13163 0.00003 0.00107 0.00014 0.00121 -3.13042 D28 -0.00817 -0.00001 0.00016 -0.00020 -0.00004 -0.00821 D29 3.13903 -0.00001 -0.00004 0.00014 0.00009 3.13912 D30 -0.92192 0.00001 0.00504 -0.00091 0.00413 -0.91779 D31 1.23215 0.00008 0.00358 0.00060 0.00418 1.23633 D32 -3.00136 0.00000 0.00397 -0.00025 0.00372 -2.99764 D33 -2.98195 -0.00002 0.00590 -0.00258 0.00332 -2.97864 D34 -0.82789 0.00005 0.00444 -0.00107 0.00337 -0.82451 D35 1.22179 -0.00002 0.00482 -0.00192 0.00290 1.22470 D36 1.17234 0.00001 0.00478 -0.00076 0.00402 1.17636 D37 -2.95677 0.00007 0.00332 0.00075 0.00407 -2.95270 D38 -0.90710 -0.00000 0.00371 -0.00010 0.00360 -0.90349 D39 1.29327 -0.00020 -0.00272 -0.00228 -0.00500 1.28826 D40 -0.78838 -0.00014 -0.00224 -0.00274 -0.00497 -0.79335 D41 -2.89292 -0.00010 -0.00192 -0.00232 -0.00424 -2.89716 D42 -2.94559 -0.00001 -0.00357 -0.00009 -0.00366 -2.94925 D43 1.25594 0.00005 -0.00308 -0.00054 -0.00362 1.25232 D44 -0.84860 0.00009 -0.00276 -0.00012 -0.00289 -0.85148 D45 -0.82786 -0.00016 -0.00305 -0.00215 -0.00519 -0.83305 D46 -2.90951 -0.00010 -0.00256 -0.00260 -0.00516 -2.91467 D47 1.26914 -0.00006 -0.00224 -0.00219 -0.00443 1.26471 D48 -3.03895 0.00007 0.00201 0.00400 0.00601 -3.03294 D49 0.10146 0.00009 0.00320 0.00407 0.00726 0.10872 D50 1.18586 -0.00016 0.00269 0.00236 0.00505 1.19091 D51 -1.95692 -0.00014 0.00388 0.00243 0.00631 -1.95061 D52 -0.93724 0.00011 0.00195 0.00478 0.00674 -0.93050 D53 2.20317 0.00012 0.00314 0.00485 0.00799 2.21116 D54 1.12662 -0.00001 -0.00057 0.00165 0.00108 1.12770 D55 -0.97233 -0.00002 -0.00031 0.00144 0.00113 -0.97120 D56 -3.06646 -0.00004 -0.00080 0.00151 0.00071 -3.06574 D57 -1.04181 0.00003 0.00091 0.00041 0.00132 -1.04049 D58 -3.14076 0.00002 0.00117 0.00019 0.00137 -3.13940 D59 1.04830 -0.00000 0.00068 0.00027 0.00095 1.04925 D60 -3.11305 0.00002 -0.00012 0.00132 0.00120 -3.11185 D61 1.07118 0.00001 0.00015 0.00111 0.00125 1.07243 D62 -1.02295 -0.00001 -0.00034 0.00118 0.00084 -1.02211 D63 1.86567 -0.00010 0.00222 -0.00253 -0.00031 1.86537 D64 -1.27018 -0.00011 0.00376 -0.00318 0.00058 -1.26960 D65 -2.25455 -0.00004 0.00074 -0.00103 -0.00028 -2.25483 D66 0.89279 -0.00004 0.00228 -0.00168 0.00060 0.89339 D67 -0.16563 -0.00004 0.00211 -0.00197 0.00015 -0.16548 D68 2.98171 -0.00004 0.00365 -0.00262 0.00103 2.98274 D69 0.00555 0.00001 0.00055 0.00055 0.00111 0.00665 D70 3.13810 0.00002 0.00078 0.00032 0.00110 3.13920 D71 -3.13491 -0.00001 -0.00059 0.00049 -0.00010 -3.13501 D72 -0.00236 -0.00000 -0.00036 0.00025 -0.00011 -0.00246 D73 -3.13966 -0.00002 -0.00082 -0.00057 -0.00139 -3.14105 D74 0.00930 -0.00004 -0.00076 -0.00118 -0.00194 0.00736 D75 0.00082 -0.00001 0.00030 -0.00051 -0.00021 0.00061 D76 -3.13341 -0.00002 0.00036 -0.00111 -0.00075 -3.13417 D77 3.13491 0.00001 0.00037 -0.00005 0.00032 3.13523 D78 -0.00365 0.00001 0.00043 -0.00004 0.00038 -0.00327 D79 0.00223 0.00001 0.00014 0.00019 0.00033 0.00256 D80 -3.13633 0.00001 0.00020 0.00019 0.00039 -3.13594 D81 0.00071 0.00001 -0.00003 0.00032 0.00029 0.00099 D82 -3.14009 -0.00001 -0.00010 -0.00017 -0.00027 -3.14036 D83 3.13480 0.00002 -0.00010 0.00094 0.00084 3.13564 D84 -0.00599 0.00000 -0.00017 0.00044 0.00028 -0.00571 D85 0.00427 -0.00001 0.00025 -0.00078 -0.00052 0.00374 D86 -3.13371 -0.00002 0.00041 -0.00066 -0.00025 -3.13396 D87 3.14006 -0.00000 -0.00052 -0.00039 -0.00090 3.13916 D88 0.00208 -0.00001 -0.00036 -0.00026 -0.00062 0.00146 D89 -3.02360 -0.00005 0.00116 -0.00123 -0.00007 -3.02366 D90 0.11684 -0.00003 0.00132 -0.00054 0.00077 0.11762 D91 0.12402 -0.00006 0.00196 -0.00164 0.00032 0.12434 D92 -3.01873 -0.00004 0.00211 -0.00095 0.00116 -3.01757 D93 -3.14152 0.00001 -0.00024 0.00028 0.00004 -3.14149 D94 -0.00054 -0.00000 0.00015 -0.00039 -0.00024 -0.00078 D95 -0.00298 0.00000 -0.00030 0.00027 -0.00003 -0.00301 D96 3.13800 -0.00001 0.00009 -0.00040 -0.00031 3.13769 D97 3.14012 -0.00001 0.00019 -0.00053 -0.00034 3.13978 D98 -0.00086 -0.00000 -0.00020 0.00015 -0.00005 -0.00091 D99 -0.00226 0.00001 0.00026 -0.00004 0.00021 -0.00205 D100 3.13995 0.00002 -0.00014 0.00064 0.00049 3.14045 D101 -3.13813 0.00001 0.00032 0.00049 0.00081 -3.13733 D102 0.01224 0.00001 0.00063 0.00019 0.00081 0.01306 D103 0.00460 -0.00001 0.00017 -0.00019 -0.00003 0.00458 D104 -3.12821 -0.00001 0.00047 -0.00050 -0.00002 -3.12823 D105 3.13929 -0.00001 -0.00036 -0.00046 -0.00081 3.13847 D106 -0.00050 -0.00001 -0.00031 -0.00027 -0.00058 -0.00109 D107 -0.00342 0.00001 -0.00021 0.00021 0.00000 -0.00342 D108 3.13997 0.00001 -0.00016 0.00039 0.00023 3.14020 D109 -0.00284 0.00000 -0.00001 0.00008 0.00007 -0.00277 D110 -3.13972 -0.00000 0.00009 -0.00016 -0.00007 -3.13979 D111 3.13008 0.00001 -0.00032 0.00038 0.00006 3.13014 D112 -0.00680 0.00000 -0.00022 0.00014 -0.00008 -0.00688 D113 0.00051 -0.00000 0.00010 -0.00012 -0.00002 0.00049 D114 -3.14006 0.00000 0.00004 0.00009 0.00013 -3.13993 D115 3.14026 -0.00001 0.00005 -0.00030 -0.00025 3.14001 D116 -0.00030 -0.00000 -0.00001 -0.00010 -0.00010 -0.00041 D117 -0.00015 -0.00000 -0.00010 0.00002 -0.00009 -0.00024 D118 -3.13950 -0.00001 -0.00002 -0.00025 -0.00028 -3.13978 D119 3.13675 0.00001 -0.00020 0.00025 0.00006 3.13680 D120 -0.00260 0.00000 -0.00011 -0.00002 -0.00013 -0.00274 D121 0.00131 -0.00000 0.00006 -0.00000 0.00006 0.00137 D122 3.14066 0.00001 -0.00002 0.00027 0.00025 3.14091 D123 -3.14130 -0.00000 0.00012 -0.00020 -0.00009 -3.14139 D124 -0.00195 0.00000 0.00003 0.00007 0.00010 -0.00185 Item Value Threshold Converged? Maximum Force 0.000564 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.046699 0.000006 NO RMS Displacement 0.008172 0.000004 NO Predicted change in Energy=-7.472066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744826 -1.599070 2.602041 2 9 0 -3.554878 -0.915991 1.743460 3 9 0 -6.930468 -0.944989 -1.488908 4 8 0 -0.780863 0.292798 -1.225261 5 7 0 -2.163953 1.987821 0.791360 6 7 0 1.558202 -1.048288 0.240468 7 7 0 -1.953040 2.720992 -0.322670 8 7 0 -3.773183 3.464202 0.775489 9 7 0 8.641380 0.827039 -1.731488 10 6 0 -1.500198 -0.194698 -0.119667 11 6 0 -0.868220 -1.556784 0.277723 12 6 0 -1.362659 0.811815 1.042492 13 6 0 -2.967834 -0.399844 -0.484918 14 6 0 -0.783336 -2.494108 -0.923429 15 6 0 0.488531 -1.378041 0.891997 16 6 0 -3.929421 -0.753749 0.454289 17 6 0 -3.408785 -0.237930 -1.795420 18 6 0 2.652351 -0.946215 1.067853 19 6 0 -5.263076 -0.942974 0.152727 20 6 0 -4.738256 -0.418388 -2.151609 21 6 0 -3.257737 2.433996 1.421799 22 6 0 2.396198 -1.208229 2.386423 23 6 0 -5.641910 -0.768129 -1.166055 24 6 0 3.946149 -0.572581 0.487611 25 6 0 -2.943112 3.593687 -0.283846 26 6 0 5.122894 -0.586132 1.243849 27 6 0 4.010883 -0.192307 -0.856636 28 6 0 6.330767 -0.225634 0.679024 29 6 0 5.213983 0.169123 -1.432929 30 6 0 6.382479 0.155029 -0.666022 31 6 0 7.628169 0.526173 -1.254732 32 1 0 -1.525148 -1.988234 1.033634 33 1 0 -0.317167 1.105376 1.117396 34 1 0 -1.684268 0.387214 1.988423 35 1 0 -0.105383 -2.080623 -1.665771 36 1 0 -1.764769 -2.626693 -1.375808 37 1 0 -0.410287 -3.468280 -0.612571 38 1 0 -1.014444 1.230927 -1.321864 39 1 0 -2.680442 0.030099 -2.545947 40 1 0 -5.974601 -1.212583 0.917561 41 1 0 -5.073198 -0.292283 -3.170119 42 1 0 -3.627340 1.988835 2.330332 43 1 0 3.071980 -1.189984 3.223908 44 1 0 -3.061786 4.347691 -1.043708 45 1 0 5.100148 -0.888199 2.281210 46 1 0 3.101555 -0.183818 -1.438824 47 1 0 7.235170 -0.240411 1.269539 48 1 0 5.255694 0.463186 -2.471625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437478 0.000000 3 F 8.722030 4.673719 0.000000 4 O 4.533777 4.239061 6.278476 0.000000 5 N 4.960378 3.357572 6.043232 2.975366 0.000000 6 N 2.557728 5.331048 8.663655 3.068892 4.834860 7 N 5.873274 4.479110 6.290812 2.843378 1.350217 8 N 7.027476 4.491182 5.876811 4.797372 2.183935 9 N 9.328507 12.800864 15.674226 9.450944 11.156496 10 C 3.797379 2.865871 5.650273 1.406213 2.456407 11 C 2.829516 3.126840 6.343983 2.384857 3.808802 12 C 3.561749 2.877933 6.363556 2.398035 1.445036 13 C 4.975068 2.361504 4.124032 2.410540 2.824191 14 C 3.945290 4.157426 6.364492 2.803204 4.993425 15 C 1.743213 4.157840 7.803703 2.980914 4.286587 16 C 5.213060 1.352245 3.580345 3.718813 3.278216 17 C 6.200230 3.606214 3.605015 2.740936 3.632493 18 C 2.533497 6.243961 9.918036 4.310508 5.646397 19 C 6.521081 2.334332 2.339906 4.849353 4.313001 20 C 7.352236 4.101165 2.349952 4.126120 4.591072 21 C 5.803369 3.378487 5.777431 4.210292 1.338988 22 C 1.710637 5.992838 10.103177 5.038954 5.792576 23 C 7.461864 3.583692 1.340109 4.975827 4.850044 24 C 3.971519 7.613179 11.061017 5.101711 6.631837 25 C 6.992421 4.982110 6.160419 4.056778 2.083737 26 C 4.694487 8.698399 12.364476 6.459363 7.741326 27 C 4.960702 8.032743 10.985420 4.830325 6.752588 28 C 6.065233 9.966724 13.456513 7.380403 8.779081 29 C 6.275416 9.389347 12.195575 5.999716 7.917642 30 C 6.748351 10.281233 13.383637 7.186460 8.861411 31 C 8.171399 11.667456 14.634652 8.412321 10.109825 32 H 2.786419 2.402782 6.055498 3.295402 4.034325 33 H 3.262825 3.867900 7.398146 2.522567 2.072590 34 H 3.197240 2.292931 6.433444 3.339584 2.055481 35 H 4.378238 4.987809 6.921180 2.506681 5.179521 36 H 4.814286 3.982565 5.433725 3.084503 5.113678 37 H 3.893837 4.685457 7.046114 3.828632 5.900458 38 H 5.147907 4.523193 6.305700 0.971585 2.521899 39 H 6.394407 4.478699 4.486741 2.328438 3.903467 40 H 6.938123 2.573934 2.603148 5.816595 4.977906 41 H 8.299092 5.180499 2.588812 4.748571 5.418108 42 H 5.662396 2.964403 5.839911 4.860167 2.123661 43 H 2.443300 6.795737 11.059820 6.069444 6.590200 44 H 7.946429 5.976437 6.570948 4.655934 3.121308 45 H 4.424602 8.671760 12.607646 6.948121 7.953509 46 H 4.887301 7.414251 10.060983 3.917390 6.116806 47 H 6.763585 10.821559 14.448901 8.412201 9.671463 48 H 7.095274 9.863835 12.306552 6.166236 8.247590 6 7 8 9 10 6 N 0.000000 7 N 5.182028 0.000000 8 N 7.005174 2.251940 0.000000 9 N 7.587942 10.854195 12.936805 0.000000 10 C 3.195640 2.957622 4.399468 10.319569 0.000000 11 C 2.479411 4.453838 5.822102 10.007599 1.553251 12 C 3.554526 2.420160 3.594033 10.381521 1.543568 13 C 4.629434 3.285689 4.143436 11.740231 1.526254 14 C 2.987951 5.378326 6.879459 10.025380 2.539135 15 C 1.295153 4.923288 6.451596 8.843867 2.525630 16 C 5.499680 4.072294 4.233047 12.856965 2.557946 17 C 5.428856 3.611566 4.521962 12.097302 2.540221 18 C 1.375554 6.049098 7.799021 6.844647 4.383907 19 C 6.822655 4.960544 4.693700 14.142741 3.846215 20 C 6.764923 4.578008 4.957194 13.444041 3.829340 21 C 6.059299 2.197220 1.320881 12.414286 3.517826 22 C 2.309316 6.457076 7.904934 7.752535 4.742323 23 C 7.341554 5.147139 5.017406 14.383207 4.310167 24 C 2.447380 6.804749 8.715880 5.378524 5.493111 25 C 6.487269 1.320358 1.352026 11.997935 4.057193 26 C 3.731943 7.966172 9.785947 4.819691 6.773311 27 C 2.819926 6.658889 8.753603 4.821404 5.560138 28 C 4.862763 8.849149 10.757043 3.501089 7.871649 29 C 4.200843 7.688362 9.823634 3.502719 6.851076 30 C 5.054043 8.728284 10.778036 2.586396 7.909324 31 C 6.446631 9.873476 11.947578 1.159488 9.226868 32 H 3.319587 4.919295 5.903334 10.905501 2.132486 33 H 2.987353 2.712948 4.198215 9.404742 2.149437 34 H 3.953431 3.295438 3.911858 10.984087 2.194663 35 H 2.732577 5.317261 7.082202 9.217629 2.809387 36 H 4.018189 5.453648 6.764673 10.970082 2.749997 37 H 3.234035 6.385234 7.829118 10.081389 3.485283 38 H 3.775474 2.024758 4.122747 9.672944 1.927081 39 H 5.185858 3.565528 4.900927 11.379020 2.707461 40 H 7.564957 5.760568 5.170952 14.993479 4.704490 41 H 7.495272 5.188756 5.600808 13.835179 4.699054 42 H 6.362507 3.221452 2.148375 12.975733 3.910889 43 H 3.348510 7.288674 8.632060 7.722858 5.751078 44 H 7.218724 2.096512 2.143855 12.240593 4.891391 45 H 4.090922 8.339899 9.997329 5.619973 7.057600 46 H 2.439113 5.935710 8.091554 5.638895 4.787110 47 H 5.825772 9.784081 11.625492 3.481815 8.845260 48 H 4.828193 7.853759 10.053380 3.484690 7.183772 11 12 13 14 15 11 C 0.000000 12 C 2.537637 0.000000 13 C 2.515653 2.525409 0.000000 14 C 1.525958 3.889677 3.057820 0.000000 15 C 1.500019 2.871415 3.846976 2.481738 0.000000 16 C 3.169699 3.063534 1.389967 3.850299 4.483261 17 C 3.534369 3.652717 1.392145 3.569830 4.869408 18 C 3.659443 4.383106 5.856287 4.262056 2.213485 19 C 4.439273 4.368550 2.443301 4.861296 5.815221 20 C 4.709009 4.807321 2.431582 4.632324 6.124032 21 C 4.790096 2.523225 3.427866 5.992408 5.370925 22 C 3.901863 4.473895 6.137665 4.766345 2.429267 23 C 5.049216 5.068126 2.783930 5.161745 6.495374 24 C 4.918421 5.514335 6.984183 5.296351 3.573152 25 C 5.581029 3.463497 3.998666 6.491143 6.154418 26 C 6.145651 6.637560 8.275459 6.574270 4.714684 27 C 5.191745 5.787046 6.991690 5.318579 4.107389 28 C 7.332013 7.771564 9.372784 7.637034 5.958617 29 C 6.549677 7.056414 8.256184 6.581810 5.488979 30 C 7.509567 7.958489 9.368514 7.644155 6.286203 31 C 8.881202 9.284062 10.664211 8.943449 7.694732 32 H 1.090461 2.804774 2.628750 2.153204 2.108862 33 H 2.845313 1.088505 3.443710 4.163960 2.620556 34 H 2.715061 1.085589 2.895586 4.194350 3.006548 35 H 2.152556 4.157118 3.523217 1.087043 2.718185 36 H 2.163947 4.222938 2.683264 1.088777 3.432117 37 H 2.157810 4.686733 3.996579 1.088490 2.727764 38 H 3.217358 2.426332 2.678736 3.753405 3.737222 39 H 3.711530 3.901863 2.124920 3.550098 4.883104 40 H 5.157809 5.038235 3.415866 5.655156 6.465301 41 H 5.582867 5.721296 3.413858 5.319639 6.972265 42 H 4.939368 2.858792 3.750516 6.226724 5.508635 43 H 4.933531 5.332148 7.131555 5.810732 3.485310 44 H 6.435893 4.443161 4.781230 7.212212 7.009687 45 H 6.331066 6.796495 8.542968 6.889416 4.841164 46 H 4.537696 5.203597 6.147690 4.549226 3.699566 47 H 8.269309 8.664952 10.353977 8.613054 6.852290 48 H 7.010101 7.501543 8.504013 6.900172 6.117999 16 17 18 19 20 16 C 0.000000 17 C 2.366077 0.000000 18 C 6.613110 6.740724 0.000000 19 C 1.380356 2.780424 7.968153 0.000000 20 C 2.749069 1.388138 8.078651 2.420865 0.000000 21 C 3.398375 4.184794 6.817642 4.127452 4.805963 22 C 6.629717 7.219911 1.368537 7.982747 8.492232 23 C 2.357614 2.379928 8.591672 1.383211 1.382109 24 C 7.877724 7.708390 1.466355 9.222753 9.077893 25 C 4.518611 4.145238 7.331234 5.114110 4.775754 26 C 9.088229 9.063551 2.502842 10.449224 10.430702 27 C 8.067352 7.478962 2.473387 9.358880 8.847344 28 C 10.276228 10.048975 3.768443 11.627930 11.426850 29 C 9.381637 8.639978 3.749646 10.654568 9.995435 30 C 10.412313 9.864016 4.258276 11.725823 11.234168 31 C 11.753163 11.076576 5.685164 13.050806 12.434832 32 H 2.764077 3.822982 4.305633 3.980034 4.788971 33 H 4.116362 4.455005 3.609642 5.439517 5.705636 34 H 2.948911 4.205024 4.629443 4.236396 5.207274 35 H 4.569301 3.784811 4.045328 5.585963 4.945965 36 H 3.397483 2.930026 5.320379 4.172467 3.784191 37 H 4.570686 4.563473 4.308641 5.523805 5.513782 38 H 3.948512 2.848625 4.888362 4.995112 4.156380 39 H 3.343020 1.079637 6.515475 3.860015 2.142718 40 H 2.146605 3.859226 8.632372 1.078855 3.402808 41 H 3.828513 2.159403 8.835844 3.391276 1.079561 42 H 3.336549 4.693408 7.045772 4.001638 5.207365 43 H 7.541930 8.252295 2.209997 8.886301 9.512693 44 H 5.387158 4.659764 8.070656 5.853911 5.172379 45 H 9.213514 9.457468 2.732639 10.579691 10.801148 46 H 7.303652 6.520324 2.658282 8.548475 7.875641 47 H 11.206081 11.076451 4.641235 12.567698 12.453869 48 H 9.716390 8.719060 4.614294 10.932019 10.037859 21 22 23 24 25 21 C 0.000000 22 C 6.794356 0.000000 23 C 4.757613 8.799146 0.000000 24 C 7.861818 2.532170 9.731584 0.000000 25 C 2.086408 7.661394 5.204541 8.087944 0.000000 26 C 8.909984 3.021150 11.032760 1.398860 9.212230 27 C 8.057392 3.762544 9.674902 1.398499 7.938506 28 C 9.978213 4.400174 12.126154 2.417315 10.075671 29 C 9.222209 4.942110 10.899545 2.417850 8.921111 30 C 10.123559 5.202531 12.070137 2.792130 9.946712 31 C 11.371304 6.606033 13.333345 4.219039 11.050078 32 H 4.765360 4.220830 4.824419 5.677791 5.907979 33 H 3.241118 3.784910 6.089094 4.624719 3.879531 34 H 2.643139 4.399323 5.191193 5.905526 4.126665 35 H 6.312860 4.841410 5.711873 4.829716 6.493090 36 H 5.972112 5.786196 4.304704 6.348723 6.424484 37 H 6.861741 4.688086 5.913294 5.345466 7.509636 38 H 3.742650 5.597620 5.043208 5.579814 3.221781 39 H 4.674934 7.185681 3.363267 7.312825 4.229097 40 H 4.575276 8.498697 2.156312 9.950666 5.808058 41 H 5.640409 9.354464 2.136851 9.736846 5.288536 42 H 1.077129 6.819632 4.887133 8.204524 3.142872 43 H 7.513065 1.076288 9.766352 2.938142 8.448028 44 H 3.127195 8.510207 5.730936 8.698572 1.077031 45 H 9.034921 2.724855 11.282282 2.155998 9.558286 46 H 7.448269 4.022370 8.767213 2.139072 7.220908 47 H 10.829438 5.059619 13.116013 3.396970 10.986843 48 H 9.566679 5.879708 11.044384 3.397763 9.044712 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381283 2.782306 0.000000 29 C 2.782777 1.382098 2.421443 0.000000 30 C 2.404887 2.404464 1.398831 1.397759 0.000000 31 C 3.708980 3.709373 2.447015 2.446943 1.426909 32 H 6.797540 6.119323 8.059026 7.493597 8.367376 33 H 5.698373 4.930801 6.794025 6.162332 6.997785 34 H 6.916592 6.392569 8.144377 7.703185 8.495434 35 H 6.167194 4.600444 7.096694 5.780244 6.934695 36 H 7.646332 6.289191 8.690518 7.518166 8.638254 37 H 6.509160 5.508022 7.591098 6.748044 7.698889 38 H 6.895760 5.243657 7.750951 6.319261 7.503477 39 H 8.696802 6.904858 9.574326 7.973712 9.256688 40 H 11.119951 10.193068 12.347188 11.516003 12.532978 41 H 11.114394 9.374578 12.036227 10.443027 11.734698 42 H 9.185723 8.559007 10.334147 9.779697 10.608368 43 H 2.914021 4.304386 4.245715 5.302968 5.282047 44 H 9.826724 8.406498 10.587877 9.279023 10.339981 45 H 1.080684 3.393648 2.126126 3.863381 3.379182 46 H 3.382958 1.079764 3.861973 2.141717 3.387699 47 H 2.140535 3.862508 1.080218 3.399448 2.151708 48 H 3.863089 2.141825 3.399536 1.080326 2.150537 31 32 33 34 35 31 C 0.000000 32 H 9.764326 0.000000 33 H 8.312089 3.322146 0.000000 34 H 9.861989 2.565091 1.772966 0.000000 35 H 8.171423 3.051402 4.235736 4.683612 0.000000 36 H 9.908708 2.504088 4.715925 4.517539 1.770828 37 H 8.999155 2.478597 4.890786 4.822139 1.768555 38 H 8.671559 4.021466 2.540069 3.481166 3.451236 39 H 10.400999 4.268696 4.490142 4.656222 3.443949 40 H 13.884433 4.518046 6.117143 4.702452 6.471076 41 H 12.871025 5.756426 6.554088 6.209438 5.490028 42 H 11.902880 4.681636 3.634414 2.541186 6.703246 43 H 6.615305 5.154425 4.603519 5.160995 5.898969 44 H 11.354455 6.842554 4.766121 5.174625 7.102851 45 H 4.571020 6.830892 5.888642 6.909465 6.640639 46 H 4.585652 5.547554 4.459141 5.914068 3.732805 47 H 2.667217 8.936090 7.672814 8.970344 8.117028 48 H 2.667102 8.017238 6.659599 8.249901 5.988448 36 37 38 39 40 36 H 0.000000 37 H 1.767886 0.000000 38 H 3.930283 4.790683 0.000000 39 H 3.044047 4.596760 2.390799 0.000000 40 H 4.998194 6.196053 5.965646 4.938789 0.000000 41 H 4.428851 6.194412 4.712717 2.493752 4.285862 42 H 6.205461 6.984999 4.554140 5.339604 4.213625 43 H 6.827566 5.659981 6.574475 8.238337 9.335973 44 H 7.101730 8.264727 3.739411 4.587347 6.576299 45 H 7.970146 6.737632 7.406826 9.202299 11.163102 46 H 5.445431 4.878875 4.353921 5.890923 9.433320 47 H 9.679416 8.509670 8.771336 10.627816 13.250172 48 H 7.748229 7.142537 6.420748 7.948291 11.849655 41 42 43 44 45 41 H 0.000000 42 H 6.127721 0.000000 43 H 10.393910 7.468886 0.000000 44 H 5.486052 4.155502 9.300617 0.000000 45 H 11.557209 9.189603 2.256816 10.251184 0.000000 46 H 8.356778 8.012802 4.770149 7.660121 4.281259 47 H 13.084692 11.139522 4.696104 11.507784 2.449780 48 H 10.380011 10.212477 6.319863 9.290252 4.943670 46 47 48 46 H 0.000000 47 H 4.942186 0.000000 48 H 2.474996 4.290651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893821 0.0624001 0.0604091 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.7515389025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.7117107090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000363 0.000775 0.000724 Rot= 1.000000 -0.000082 -0.000037 -0.000003 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 486 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3329 2790. Error on total polarization charges = 0.00969 SCF Done: E(RPW6B95D3) = -1797.55751563 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031529 0.000009198 0.000078836 2 9 0.000050616 -0.000114471 0.000019513 3 9 0.000137150 0.000019296 0.000041284 4 8 0.000005814 0.000035908 0.000037105 5 7 0.000065586 -0.000106728 -0.000041459 6 7 -0.000106278 -0.000087709 0.000124612 7 7 -0.000064668 -0.000018435 -0.000027787 8 7 0.000186485 -0.000147625 0.000038596 9 7 -0.000078564 0.000013143 -0.000033390 10 6 0.000054668 0.000168114 -0.000106038 11 6 0.000021791 -0.000016227 0.000026254 12 6 0.000030046 0.000069034 0.000035764 13 6 -0.000090886 0.000016209 0.000098696 14 6 -0.000029059 -0.000035821 -0.000112957 15 6 0.000050617 0.000100311 -0.000126849 16 6 -0.000037863 0.000023417 -0.000061521 17 6 -0.000041856 -0.000043901 -0.000072295 18 6 -0.000022647 0.000015951 0.000032259 19 6 0.000117478 0.000014622 0.000053421 20 6 0.000045621 -0.000016773 0.000032157 21 6 -0.000152695 0.000043968 0.000104038 22 6 0.000053157 -0.000005935 -0.000028225 23 6 -0.000219570 -0.000020428 -0.000131298 24 6 0.000067518 -0.000041956 0.000052452 25 6 -0.000010305 0.000100895 -0.000052680 26 6 0.000040490 0.000044579 -0.000023864 27 6 0.000025382 0.000024533 -0.000175851 28 6 -0.000074484 -0.000041243 0.000077575 29 6 -0.000053384 -0.000030291 0.000097256 30 6 -0.000024813 0.000056855 -0.000164765 31 6 0.000101123 -0.000029410 0.000110470 32 1 -0.000076793 -0.000051134 0.000053629 33 1 0.000010887 0.000016914 0.000026294 34 1 0.000004977 -0.000012922 -0.000044310 35 1 -0.000004324 -0.000001637 0.000032415 36 1 0.000022745 -0.000005302 0.000012289 37 1 -0.000002140 0.000011223 -0.000008410 38 1 -0.000015107 -0.000005205 -0.000013409 39 1 0.000024250 0.000025065 0.000039068 40 1 -0.000015993 -0.000001379 -0.000003000 41 1 -0.000022124 0.000008439 -0.000008020 42 1 -0.000012682 -0.000002179 -0.000000777 43 1 0.000021134 -0.000013808 -0.000002386 44 1 0.000008672 0.000000404 -0.000006701 45 1 0.000004874 0.000011442 0.000019927 46 1 0.000016847 0.000004106 0.000022496 47 1 0.000016827 0.000003447 0.000006559 48 1 0.000003008 0.000013445 -0.000026974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219570 RMS 0.000063915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146823 RMS 0.000039532 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= -7.63D-06 DEPred=-7.47D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.7918D-02 Trust test= 1.02D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00241 0.00336 0.00370 0.00428 0.00859 Eigenvalues --- 0.01033 0.01173 0.01315 0.01493 0.01637 Eigenvalues --- 0.01723 0.01742 0.01788 0.01840 0.02019 Eigenvalues --- 0.02112 0.02121 0.02181 0.02188 0.02205 Eigenvalues --- 0.02220 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02280 0.02286 0.02312 0.02319 Eigenvalues --- 0.02322 0.02334 0.02400 0.02521 0.02564 Eigenvalues --- 0.02601 0.02652 0.03732 0.03967 0.04838 Eigenvalues --- 0.05329 0.05497 0.05614 0.05742 0.05776 Eigenvalues --- 0.06033 0.06529 0.07694 0.09166 0.12658 Eigenvalues --- 0.14205 0.15868 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16037 0.16167 0.16791 Eigenvalues --- 0.17296 0.18461 0.18572 0.21884 0.22191 Eigenvalues --- 0.22367 0.22419 0.23244 0.23643 0.23926 Eigenvalues --- 0.24093 0.24287 0.24611 0.24888 0.24922 Eigenvalues --- 0.24993 0.25000 0.25000 0.25216 0.26432 Eigenvalues --- 0.26774 0.27300 0.29021 0.29525 0.29886 Eigenvalues --- 0.30280 0.31032 0.32629 0.33177 0.34599 Eigenvalues --- 0.34938 0.34973 0.35041 0.35214 0.35468 Eigenvalues --- 0.35809 0.35923 0.35937 0.36005 0.36035 Eigenvalues --- 0.36066 0.36145 0.36222 0.36349 0.36439 Eigenvalues --- 0.36496 0.39291 0.41385 0.42148 0.42877 Eigenvalues --- 0.43409 0.43819 0.45255 0.45999 0.46614 Eigenvalues --- 0.47302 0.47500 0.47801 0.47990 0.48129 Eigenvalues --- 0.48393 0.48812 0.49177 0.50031 0.52224 Eigenvalues --- 0.53150 0.53343 0.55649 0.56487 0.60332 Eigenvalues --- 0.61926 0.65505 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.37462005D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86301 0.56438 0.21643 -0.73196 -0.15690 RFO-DIIS coefs: 0.24503 Iteration 1 RMS(Cart)= 0.01320465 RMS(Int)= 0.00004074 Iteration 2 RMS(Cart)= 0.00007336 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29420 0.00009 -0.00050 0.00057 0.00007 3.29427 R2 3.23264 0.00007 0.00036 0.00021 0.00057 3.23321 R3 2.55537 0.00005 0.00012 0.00005 0.00017 2.55555 R4 2.53244 -0.00014 -0.00021 -0.00023 -0.00044 2.53200 R5 2.65736 -0.00001 -0.00125 0.00115 -0.00010 2.65725 R6 1.83603 -0.00000 0.00020 -0.00004 0.00016 1.83619 R7 2.55154 0.00005 -0.00092 0.00116 0.00024 2.55178 R8 2.73072 -0.00011 0.00072 -0.00065 0.00007 2.73079 R9 2.53032 0.00006 0.00060 -0.00048 0.00012 2.53044 R10 2.44749 -0.00014 -0.00031 -0.00011 -0.00043 2.44706 R11 2.59942 0.00000 -0.00101 0.00064 -0.00037 2.59905 R12 2.49512 -0.00003 0.00044 -0.00043 0.00001 2.49513 R13 2.49610 -0.00009 -0.00113 0.00077 -0.00036 2.49575 R14 2.55496 0.00001 -0.00097 0.00058 -0.00039 2.55457 R15 2.19112 -0.00005 -0.00030 0.00008 -0.00022 2.19090 R16 2.93522 0.00006 -0.00167 0.00186 0.00019 2.93541 R17 2.91692 -0.00002 0.00015 -0.00002 0.00013 2.91705 R18 2.88420 0.00006 -0.00045 0.00033 -0.00012 2.88408 R19 2.88364 0.00007 -0.00080 0.00092 0.00012 2.88376 R20 2.83462 0.00003 -0.00064 0.00070 0.00006 2.83468 R21 2.06067 0.00011 0.00011 0.00022 0.00033 2.06100 R22 2.05698 0.00002 0.00010 0.00002 0.00012 2.05710 R23 2.05147 -0.00004 0.00046 -0.00037 0.00009 2.05156 R24 2.62666 -0.00006 0.00053 -0.00045 0.00008 2.62674 R25 2.63077 0.00003 -0.00104 0.00056 -0.00048 2.63030 R26 2.05421 -0.00003 -0.00004 -0.00021 -0.00025 2.05396 R27 2.05749 -0.00003 0.00027 -0.00018 0.00010 2.05759 R28 2.05695 -0.00001 0.00017 -0.00013 0.00004 2.05699 R29 2.60849 -0.00004 0.00015 -0.00017 -0.00002 2.60848 R30 2.62320 -0.00000 0.00022 -0.00010 0.00012 2.62332 R31 2.04022 -0.00000 0.00019 -0.00009 0.00009 2.04031 R32 2.58616 -0.00003 0.00033 -0.00028 0.00005 2.58621 R33 2.77101 0.00005 -0.00032 0.00044 0.00012 2.77113 R34 2.61389 0.00008 -0.00040 0.00050 0.00010 2.61398 R35 2.03874 0.00001 -0.00018 0.00013 -0.00005 2.03869 R36 2.61181 -0.00000 -0.00044 0.00023 -0.00020 2.61160 R37 2.04007 0.00002 -0.00022 0.00018 -0.00004 2.04004 R38 2.03548 -0.00000 -0.00002 0.00015 0.00012 2.03560 R39 2.03389 0.00001 -0.00031 0.00024 -0.00007 2.03382 R40 2.64346 -0.00000 -0.00048 0.00023 -0.00025 2.64322 R41 2.64278 0.00010 -0.00145 0.00117 -0.00028 2.64250 R42 2.03529 0.00001 -0.00024 0.00031 0.00007 2.03536 R43 2.61025 -0.00007 0.00032 -0.00041 -0.00009 2.61016 R44 2.04220 0.00002 0.00025 -0.00003 0.00022 2.04242 R45 2.61179 -0.00007 0.00067 -0.00057 0.00010 2.61188 R46 2.04046 -0.00003 0.00046 -0.00036 0.00010 2.04056 R47 2.64341 0.00007 -0.00099 0.00078 -0.00021 2.64320 R48 2.04132 0.00002 -0.00003 0.00010 0.00007 2.04139 R49 2.64138 -0.00001 -0.00046 0.00018 -0.00028 2.64110 R50 2.04152 0.00003 -0.00015 0.00022 0.00007 2.04159 R51 2.69647 -0.00002 0.00083 -0.00048 0.00035 2.69682 A1 1.56011 -0.00000 -0.00069 0.00067 -0.00002 1.56009 A2 1.86495 0.00001 -0.00074 0.00168 0.00094 1.86589 A3 2.09287 -0.00003 0.00014 0.00023 0.00038 2.09325 A4 1.91255 0.00001 -0.00049 0.00019 -0.00030 1.91224 A5 2.26832 0.00002 0.00017 -0.00017 0.00000 2.26832 A6 1.95331 0.00009 -0.00017 0.00073 0.00056 1.95387 A7 1.79006 0.00002 -0.00185 0.00240 0.00055 1.79060 A8 1.79107 0.00014 -0.00295 0.00389 0.00094 1.79200 A9 1.87237 0.00011 -0.00416 0.00418 0.00003 1.87240 A10 1.89686 -0.00005 -0.00136 0.00177 0.00041 1.89726 A11 1.92873 0.00000 0.00022 -0.00018 0.00003 1.92876 A12 1.92084 -0.00007 0.00356 -0.00330 0.00026 1.92110 A13 1.91198 -0.00009 0.00173 -0.00179 -0.00006 1.91192 A14 1.93211 0.00010 -0.00009 -0.00054 -0.00064 1.93148 A15 1.93896 0.00004 -0.00246 0.00188 -0.00057 1.93839 A16 1.94796 -0.00004 -0.00045 0.00030 -0.00015 1.94781 A17 1.85376 -0.00003 0.00200 -0.00122 0.00077 1.85453 A18 1.92328 0.00001 -0.00103 0.00130 0.00027 1.92355 A19 1.91360 -0.00001 0.00128 -0.00132 -0.00004 1.91356 A20 1.88406 0.00002 0.00091 -0.00117 -0.00026 1.88380 A21 1.92881 -0.00004 0.00036 0.00024 0.00060 1.92941 A22 1.90189 -0.00000 0.00050 -0.00009 0.00040 1.90230 A23 1.88122 0.00003 -0.00071 0.00025 -0.00046 1.88076 A24 1.88941 0.00002 -0.00086 0.00086 0.00001 1.88942 A25 1.95477 -0.00000 0.00018 -0.00090 -0.00071 1.95405 A26 1.90717 -0.00001 0.00056 -0.00037 0.00019 1.90736 A27 2.13857 0.00000 0.00062 -0.00032 0.00030 2.13887 A28 2.11090 -0.00001 -0.00069 0.00021 -0.00048 2.11042 A29 2.03372 0.00001 0.00007 0.00010 0.00018 2.03390 A30 1.91621 -0.00002 -0.00095 0.00017 -0.00078 1.91544 A31 1.93019 0.00001 -0.00054 0.00055 0.00001 1.93021 A32 1.92198 -0.00000 0.00055 -0.00032 0.00024 1.92221 A33 1.90155 0.00001 0.00019 0.00012 0.00031 1.90187 A34 1.89833 0.00001 0.00017 -0.00012 0.00005 1.89838 A35 1.89506 -0.00000 0.00058 -0.00040 0.00018 1.89523 A36 1.98705 -0.00004 0.00078 -0.00101 -0.00023 1.98682 A37 2.11717 0.00007 -0.00028 0.00055 0.00027 2.11744 A38 2.17895 -0.00003 -0.00053 0.00048 -0.00005 2.17891 A39 2.07501 -0.00002 0.00068 -0.00042 0.00026 2.07527 A40 2.04816 0.00003 -0.00038 0.00046 0.00007 2.04823 A41 2.15998 -0.00001 -0.00029 -0.00003 -0.00032 2.15966 A42 2.12914 0.00001 -0.00004 0.00004 0.00000 2.12914 A43 2.05962 -0.00005 -0.00014 -0.00034 -0.00049 2.05914 A44 2.09440 0.00004 0.00018 0.00031 0.00048 2.09488 A45 2.00033 -0.00002 -0.00014 -0.00002 -0.00016 2.00017 A46 2.07455 -0.00001 -0.00106 0.00056 -0.00050 2.07405 A47 2.20829 0.00003 0.00120 -0.00054 0.00066 2.20896 A48 2.04382 0.00003 0.00019 0.00011 0.00030 2.04412 A49 2.11365 -0.00000 0.00013 -0.00008 0.00006 2.11371 A50 2.12571 -0.00003 -0.00032 -0.00003 -0.00036 2.12535 A51 2.06703 -0.00000 0.00028 -0.00017 0.00011 2.06714 A52 2.12239 0.00002 0.00008 0.00012 0.00020 2.12259 A53 2.09377 -0.00002 -0.00036 0.00004 -0.00032 2.09345 A54 1.92653 -0.00009 0.00216 -0.00251 -0.00035 1.92618 A55 2.14090 0.00006 0.00035 0.00035 0.00069 2.14160 A56 2.21574 0.00003 -0.00251 0.00216 -0.00035 2.21539 A57 1.92397 -0.00002 0.00023 -0.00038 -0.00015 1.92381 A58 2.10822 0.00002 -0.00015 0.00041 0.00026 2.10847 A59 2.25099 -0.00000 -0.00008 -0.00002 -0.00010 2.25089 A60 2.06730 0.00001 -0.00006 0.00009 0.00003 2.06733 A61 2.08320 0.00003 0.00027 -0.00002 0.00024 2.08345 A62 2.13268 -0.00004 -0.00021 -0.00007 -0.00028 2.13241 A63 2.12449 -0.00000 0.00140 -0.00080 0.00060 2.12509 A64 2.08344 -0.00001 -0.00091 0.00046 -0.00044 2.08299 A65 2.07526 0.00001 -0.00049 0.00034 -0.00015 2.07510 A66 2.00436 -0.00008 0.00313 -0.00397 -0.00084 2.00352 A67 2.12304 0.00003 -0.00122 0.00162 0.00040 2.12343 A68 2.15578 0.00006 -0.00191 0.00235 0.00044 2.15621 A69 2.10833 -0.00001 0.00041 -0.00032 0.00009 2.10842 A70 2.09895 0.00001 -0.00044 0.00034 -0.00011 2.09884 A71 2.07587 -0.00000 0.00003 -0.00001 0.00002 2.07590 A72 2.10854 -0.00002 -0.00025 0.00005 -0.00020 2.10833 A73 2.07307 0.00000 -0.00097 0.00050 -0.00046 2.07261 A74 2.10158 0.00002 0.00121 -0.00055 0.00067 2.10224 A75 2.09041 0.00001 0.00059 -0.00022 0.00037 2.09078 A76 2.10021 -0.00000 0.00071 -0.00041 0.00030 2.10050 A77 2.09257 -0.00001 -0.00130 0.00063 -0.00067 2.09190 A78 2.09012 0.00001 0.00119 -0.00059 0.00061 2.09073 A79 2.10098 -0.00000 0.00005 -0.00002 0.00003 2.10101 A80 2.09208 -0.00001 -0.00124 0.00061 -0.00064 2.09144 A81 2.09372 -0.00000 -0.00145 0.00074 -0.00071 2.09301 A82 2.09413 -0.00004 0.00063 -0.00034 0.00029 2.09442 A83 2.09534 0.00004 0.00082 -0.00040 0.00042 2.09576 A84 3.13988 0.00015 -0.00010 0.00058 0.00048 3.14036 A85 3.14203 -0.00002 -0.00028 0.00035 0.00007 3.14211 D1 0.00498 0.00001 -0.00087 0.00140 0.00052 0.00550 D2 -3.13067 0.00000 0.00259 -0.00089 0.00169 -3.12898 D3 -0.00469 -0.00001 0.00019 -0.00029 -0.00010 -0.00479 D4 3.13338 0.00001 -0.00005 0.00017 0.00011 3.13349 D5 -2.88470 -0.00001 0.00525 -0.00517 0.00008 -2.88462 D6 -0.80834 -0.00006 0.00642 -0.00579 0.00063 -0.80772 D7 1.31504 0.00003 0.00555 -0.00543 0.00012 1.31516 D8 3.02335 0.00003 -0.00155 0.00216 0.00062 3.02397 D9 0.01475 0.00002 -0.00033 0.00042 0.00010 0.01485 D10 -1.01556 0.00001 0.00751 -0.00418 0.00333 -1.01222 D11 1.05849 0.00001 0.00699 -0.00304 0.00395 1.06244 D12 3.12632 0.00002 0.00753 -0.00338 0.00414 3.13046 D13 1.96229 0.00002 0.00596 -0.00200 0.00396 1.96625 D14 -2.24684 0.00002 0.00543 -0.00085 0.00457 -2.24227 D15 -0.17902 0.00003 0.00597 -0.00120 0.00476 -0.17425 D16 -0.02122 -0.00003 0.00057 -0.00071 -0.00015 -0.02137 D17 3.12624 -0.00001 0.00018 0.00010 0.00028 3.12652 D18 -3.01228 -0.00003 0.00196 -0.00273 -0.00077 -3.01305 D19 0.13518 -0.00001 0.00157 -0.00191 -0.00034 0.13484 D20 -0.00375 -0.00001 0.00129 -0.00208 -0.00079 -0.00454 D21 3.13165 -0.00000 -0.00230 0.00030 -0.00200 3.12965 D22 -0.00001 0.00000 -0.00116 0.00188 0.00072 0.00071 D23 -3.13594 -0.00000 -0.00183 0.00151 -0.00031 -3.13625 D24 -0.00395 -0.00001 -0.00007 0.00005 -0.00001 -0.00397 D25 3.13202 -0.00001 -0.00006 -0.00015 -0.00021 3.13181 D26 0.01736 0.00002 -0.00059 0.00072 0.00014 0.01749 D27 -3.13042 -0.00000 -0.00017 -0.00014 -0.00030 -3.13073 D28 -0.00821 -0.00000 0.00041 -0.00049 -0.00008 -0.00829 D29 3.13912 -0.00001 0.00040 -0.00028 0.00012 3.13924 D30 -0.91779 -0.00003 -0.00053 -0.00011 -0.00064 -0.91843 D31 1.23633 -0.00001 -0.00397 0.00316 -0.00081 1.23552 D32 -2.99764 -0.00002 -0.00193 0.00119 -0.00074 -2.99839 D33 -2.97864 0.00001 0.00156 -0.00284 -0.00128 -2.97992 D34 -0.82451 0.00003 -0.00188 0.00043 -0.00145 -0.82597 D35 1.22470 0.00001 0.00016 -0.00155 -0.00139 1.22331 D36 1.17636 -0.00001 -0.00174 0.00112 -0.00062 1.17574 D37 -2.95270 0.00001 -0.00518 0.00440 -0.00079 -2.95349 D38 -0.90349 -0.00001 -0.00314 0.00242 -0.00072 -0.90421 D39 1.28826 -0.00002 0.00210 -0.00177 0.00033 1.28860 D40 -0.79335 -0.00001 0.00181 -0.00233 -0.00052 -0.79387 D41 -2.89716 -0.00001 0.00157 -0.00188 -0.00031 -2.89747 D42 -2.94925 0.00005 -0.00169 0.00244 0.00075 -2.94850 D43 1.25232 0.00006 -0.00198 0.00188 -0.00010 1.25222 D44 -0.85148 0.00005 -0.00222 0.00232 0.00010 -0.85138 D45 -0.83305 -0.00005 0.00278 -0.00235 0.00043 -0.83263 D46 -2.91467 -0.00004 0.00249 -0.00291 -0.00042 -2.91509 D47 1.26471 -0.00004 0.00225 -0.00246 -0.00022 1.26449 D48 -3.03294 -0.00006 0.00058 -0.00441 -0.00382 -3.03676 D49 0.10872 -0.00002 -0.00101 -0.00282 -0.00383 0.10490 D50 1.19091 -0.00013 0.00449 -0.00833 -0.00384 1.18708 D51 -1.95061 -0.00010 0.00290 -0.00674 -0.00384 -1.95445 D52 -0.93050 -0.00006 -0.00104 -0.00267 -0.00371 -0.93421 D53 2.21116 -0.00002 -0.00263 -0.00108 -0.00371 2.20745 D54 1.12770 0.00001 -0.00376 0.00317 -0.00058 1.12712 D55 -0.97120 -0.00000 -0.00305 0.00257 -0.00048 -0.97168 D56 -3.06574 -0.00000 -0.00379 0.00293 -0.00086 -3.06661 D57 -1.04049 0.00002 -0.00071 0.00053 -0.00018 -1.04067 D58 -3.13940 0.00001 0.00000 -0.00007 -0.00007 -3.13947 D59 1.04925 0.00001 -0.00074 0.00028 -0.00046 1.04879 D60 -3.11185 -0.00000 -0.00199 0.00199 -0.00000 -3.11185 D61 1.07243 -0.00001 -0.00128 0.00138 0.00010 1.07253 D62 -1.02211 -0.00001 -0.00202 0.00174 -0.00028 -1.02239 D63 1.86537 -0.00007 -0.00669 -0.00491 -0.01160 1.85376 D64 -1.26960 -0.00007 -0.00285 -0.00746 -0.01030 -1.27990 D65 -2.25483 -0.00003 -0.01092 -0.00133 -0.01225 -2.26708 D66 0.89339 -0.00004 -0.00707 -0.00388 -0.01095 0.88244 D67 -0.16548 -0.00003 -0.00941 -0.00289 -0.01229 -0.17777 D68 2.98274 -0.00003 -0.00556 -0.00544 -0.01100 2.97174 D69 0.00665 -0.00005 -0.00122 -0.00007 -0.00129 0.00536 D70 3.13920 0.00001 -0.00126 0.00104 -0.00023 3.13897 D71 -3.13501 -0.00008 0.00030 -0.00159 -0.00129 -3.13629 D72 -0.00246 -0.00002 0.00025 -0.00048 -0.00023 -0.00269 D73 -3.14105 -0.00001 0.00183 -0.00148 0.00035 -3.14070 D74 0.00736 -0.00003 0.00356 -0.00323 0.00033 0.00769 D75 0.00061 0.00002 0.00033 0.00002 0.00034 0.00095 D76 -3.13417 0.00000 0.00206 -0.00174 0.00032 -3.13384 D77 3.13523 0.00007 -0.00087 0.00178 0.00091 3.13614 D78 -0.00327 0.00005 -0.00044 0.00130 0.00086 -0.00241 D79 0.00256 0.00001 -0.00083 0.00070 -0.00014 0.00242 D80 -3.13594 -0.00001 -0.00040 0.00022 -0.00018 -3.13613 D81 0.00099 -0.00001 -0.00029 0.00020 -0.00009 0.00090 D82 -3.14036 -0.00002 0.00007 -0.00062 -0.00055 -3.14091 D83 3.13564 0.00001 -0.00206 0.00198 -0.00008 3.13556 D84 -0.00571 0.00001 -0.00170 0.00116 -0.00053 -0.00625 D85 0.00374 0.00000 0.00048 -0.00080 -0.00032 0.00342 D86 -3.13396 -0.00001 0.00075 -0.00131 -0.00055 -3.13451 D87 3.13916 0.00001 0.00119 -0.00039 0.00080 3.13996 D88 0.00146 -0.00000 0.00147 -0.00090 0.00056 0.00202 D89 -3.02366 -0.00005 -0.00313 -0.00288 -0.00601 -3.02968 D90 0.11762 -0.00004 -0.00412 -0.00160 -0.00572 0.11190 D91 0.12434 -0.00005 -0.00388 -0.00330 -0.00718 0.11716 D92 -3.01757 -0.00004 -0.00487 -0.00201 -0.00688 -3.02445 D93 -3.14149 -0.00000 -0.00023 0.00042 0.00019 -3.14130 D94 -0.00078 0.00001 0.00086 -0.00046 0.00041 -0.00038 D95 -0.00301 0.00001 -0.00066 0.00090 0.00024 -0.00278 D96 3.13769 0.00002 0.00043 0.00002 0.00046 3.13815 D97 3.13978 0.00000 0.00077 -0.00085 -0.00008 3.13971 D98 -0.00091 -0.00001 -0.00033 0.00003 -0.00030 -0.00121 D99 -0.00205 0.00001 0.00042 -0.00005 0.00037 -0.00167 D100 3.14045 -0.00000 -0.00069 0.00084 0.00015 3.14059 D101 -3.13733 0.00000 -0.00104 0.00089 -0.00015 -3.13748 D102 0.01306 -0.00001 -0.00062 0.00020 -0.00042 0.01264 D103 0.00458 -0.00001 -0.00005 -0.00039 -0.00044 0.00413 D104 -3.12823 -0.00001 0.00037 -0.00108 -0.00071 -3.12894 D105 3.13847 -0.00000 0.00088 -0.00081 0.00007 3.13854 D106 -0.00109 -0.00000 0.00041 -0.00045 -0.00004 -0.00112 D107 -0.00342 0.00000 -0.00009 0.00044 0.00035 -0.00307 D108 3.14020 0.00000 -0.00056 0.00080 0.00025 3.14045 D109 -0.00277 0.00000 0.00012 0.00013 0.00025 -0.00252 D110 -3.13979 -0.00000 0.00029 -0.00031 -0.00003 -3.13982 D111 3.13014 0.00001 -0.00030 0.00081 0.00051 3.13066 D112 -0.00688 0.00001 -0.00013 0.00037 0.00024 -0.00664 D113 0.00049 -0.00000 0.00017 -0.00024 -0.00007 0.00042 D114 -3.13993 -0.00000 -0.00025 0.00014 -0.00011 -3.14004 D115 3.14001 -0.00000 0.00063 -0.00060 0.00003 3.14005 D116 -0.00041 -0.00000 0.00022 -0.00022 -0.00000 -0.00041 D117 -0.00024 0.00000 -0.00004 0.00008 0.00004 -0.00020 D118 -3.13978 -0.00000 0.00036 -0.00043 -0.00007 -3.13985 D119 3.13680 0.00000 -0.00021 0.00052 0.00031 3.13712 D120 -0.00274 0.00000 0.00019 0.00001 0.00020 -0.00253 D121 0.00137 -0.00000 -0.00010 -0.00003 -0.00012 0.00125 D122 3.14091 0.00000 -0.00050 0.00049 -0.00002 3.14090 D123 -3.14139 -0.00000 0.00031 -0.00040 -0.00009 -3.14148 D124 -0.00185 0.00000 -0.00009 0.00011 0.00002 -0.00183 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.076697 0.000006 NO RMS Displacement 0.013206 0.000004 NO Predicted change in Energy=-4.819849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742670 -1.579605 2.604532 2 9 0 -3.555147 -0.932726 1.738283 3 9 0 -6.926662 -0.949213 -1.498421 4 8 0 -0.780960 0.301607 -1.221169 5 7 0 -2.172773 1.987370 0.799011 6 7 0 1.561383 -1.048716 0.240604 7 7 0 -1.965515 2.723098 -0.314173 8 7 0 -3.784553 3.460465 0.788163 9 7 0 8.647655 0.802233 -1.740748 10 6 0 -1.500641 -0.190740 -0.118023 11 6 0 -0.865849 -1.552458 0.276524 12 6 0 -1.368264 0.812913 1.047300 13 6 0 -2.967177 -0.398549 -0.485912 14 6 0 -0.778104 -2.485979 -0.927463 15 6 0 0.490052 -1.371937 0.892230 16 6 0 -3.928701 -0.761804 0.449849 17 6 0 -3.406814 -0.229575 -1.795696 18 6 0 2.653894 -0.940254 1.069016 19 6 0 -5.261307 -0.953206 0.145089 20 6 0 -4.735325 -0.411753 -2.154830 21 6 0 -3.266457 2.430306 1.432037 22 6 0 2.395035 -1.191500 2.389180 23 6 0 -5.639240 -0.770627 -1.172956 24 6 0 3.948889 -0.572961 0.487241 25 6 0 -2.957114 3.593936 -0.272470 26 6 0 5.123735 -0.573571 1.246306 27 6 0 4.016346 -0.211714 -0.861959 28 6 0 6.332392 -0.219415 0.679266 29 6 0 5.220498 0.143272 -1.440177 30 6 0 6.387294 0.142033 -0.670831 31 6 0 7.634054 0.506673 -1.261785 32 1 0 -1.521995 -1.988009 1.031011 33 1 0 -0.323657 1.109042 1.125296 34 1 0 -1.690775 0.384058 1.991059 35 1 0 -0.100946 -2.067865 -1.667743 36 1 0 -1.759060 -2.619718 -1.380659 37 1 0 -0.402333 -3.460113 -0.619695 38 1 0 -1.016129 1.239589 -1.316173 39 1 0 -2.677894 0.045495 -2.543180 40 1 0 -5.973065 -1.230350 0.906970 41 1 0 -5.069597 -0.279681 -3.172783 42 1 0 -3.634084 1.983522 2.340651 43 1 0 3.069318 -1.167107 3.227667 44 1 0 -3.078592 4.349168 -1.030717 45 1 0 5.098832 -0.860325 2.288074 46 1 0 3.108145 -0.213069 -1.446058 47 1 0 7.235552 -0.224020 1.271919 48 1 0 5.264586 0.422599 -2.482873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431713 0.000000 3 F 8.720681 4.673717 0.000000 4 O 4.527295 4.240053 6.277824 0.000000 5 N 4.948033 3.364543 6.041620 2.976588 0.000000 6 N 2.557399 5.332483 8.664930 3.073552 4.844952 7 N 5.862284 4.483811 6.285005 2.844193 1.350345 8 N 7.014076 4.500609 5.877634 4.799727 2.183566 9 N 9.329705 12.807112 15.674362 9.456181 11.177504 10 C 3.791266 2.866602 5.649998 1.406158 2.457006 11 C 2.829787 3.123001 6.344114 2.384921 3.809387 12 C 3.550374 2.882216 6.362513 2.398398 1.445072 13 C 4.970785 2.361800 4.123824 2.410470 2.823954 14 C 3.950855 4.150996 6.363364 2.803017 4.993663 15 C 1.743250 4.156001 7.803944 2.980382 4.287689 16 C 5.208950 1.352338 3.580315 3.719061 3.280724 17 C 6.197000 3.606305 3.604938 2.739954 3.629078 18 C 2.533645 6.245011 9.918611 4.311077 5.651602 19 C 6.518358 2.334453 2.339775 4.849199 4.314354 20 C 7.350091 4.101288 2.349828 4.125241 4.587771 21 C 5.790270 3.389264 5.779778 4.212904 1.339050 22 C 1.710939 5.991269 10.102781 5.034971 5.787809 23 C 7.460070 3.583997 1.339879 4.975429 4.848876 24 C 3.971913 7.616107 11.061737 5.104410 6.642834 25 C 6.980764 4.989132 6.156336 4.058954 2.084302 26 C 4.695808 8.700232 12.364736 6.459086 7.745808 27 C 4.960306 8.037950 10.986283 4.838045 6.774954 28 C 6.066445 9.969642 13.456502 7.381253 8.787610 29 C 6.275263 9.395336 12.196328 6.007539 7.941985 30 C 6.749357 10.286452 13.384213 7.191120 8.879216 31 C 8.172645 11.673496 14.635233 8.417610 10.129818 32 H 2.787736 2.397408 6.057025 3.296027 4.034970 33 H 3.248695 3.871318 7.397295 2.523287 2.072958 34 H 3.186531 2.296453 6.431842 3.339606 2.055216 35 H 4.382056 4.982073 6.918847 2.505243 5.179023 36 H 4.818946 3.974880 5.432178 3.084842 5.113451 37 H 3.904226 4.678459 7.045824 3.828271 5.901039 38 H 5.139374 4.527170 6.305432 0.971669 2.524086 39 H 6.390630 4.478551 4.486981 2.326299 3.898239 40 H 6.935762 2.574099 2.602747 5.816685 4.980723 41 H 8.297568 5.180598 2.588523 4.747537 5.413526 42 H 5.649910 2.978855 5.846407 4.863715 2.124170 43 H 2.443715 6.793875 11.059069 6.064149 6.582448 44 H 7.935202 5.982714 6.565000 4.658126 3.121939 45 H 4.426472 8.671729 12.607853 6.945274 7.950027 46 H 4.885712 7.420067 10.061908 3.929453 6.145760 47 H 6.765426 10.823999 14.448841 8.411672 9.676284 48 H 7.094945 9.871310 12.307621 6.176986 8.278502 6 7 8 9 10 6 N 0.000000 7 N 5.193589 0.000000 8 N 7.015096 2.251167 0.000000 9 N 7.587293 10.879532 12.962306 0.000000 10 C 3.200114 2.957201 4.400991 10.325074 0.000000 11 C 2.479214 4.454051 5.823230 10.006034 1.553352 12 C 3.563601 2.420563 3.593764 10.396729 1.543638 13 C 4.632321 3.282911 4.145282 11.743969 1.526189 14 C 2.983841 5.377784 6.880575 10.015923 2.538774 15 C 1.294928 4.924889 6.452533 8.843420 2.525608 16 C 5.501556 4.072146 4.238253 12.861168 2.558137 17 C 5.431436 3.604238 4.520554 12.098673 2.539605 18 C 1.375357 6.055766 7.803768 6.845160 4.385315 19 C 6.824027 4.958668 4.698387 14.145571 3.846192 20 C 6.767006 4.570247 4.955729 13.444307 3.828918 21 C 6.068867 2.197141 1.320692 12.436368 3.520038 22 C 2.309056 6.453417 7.898819 7.754130 4.739607 23 C 7.343328 5.141972 5.018764 14.384424 4.310122 24 C 2.446907 6.818097 8.727268 5.378987 5.496345 25 C 6.498790 1.320366 1.351818 12.025810 4.058194 26 C 3.731964 7.972490 9.789839 4.820097 6.774239 27 C 2.818344 6.685496 8.778487 4.821761 5.566959 28 C 4.862375 8.860055 10.765963 3.501524 7.873557 29 C 4.199403 7.717653 9.851914 3.502853 6.858088 30 C 5.053515 8.749773 10.798478 2.586468 7.914282 31 C 6.446219 9.897587 11.971289 1.159374 9.232401 32 H 3.318770 4.919428 5.904576 10.903664 2.133287 33 H 2.998662 2.715317 4.197696 9.422992 2.149550 34 H 3.961498 3.295556 3.910901 10.999291 2.194258 35 H 2.728331 5.316211 7.082575 9.207650 2.807913 36 H 4.015207 5.452128 6.765725 10.960800 2.749720 37 H 3.226629 6.385059 7.830445 10.066114 3.485219 38 H 3.781992 2.026360 4.126099 9.682989 1.927734 39 H 5.188277 3.556053 4.897404 11.379130 2.706126 40 H 7.566039 5.760330 5.177591 14.996909 4.704676 41 H 7.497502 5.179156 5.597242 13.834171 4.698608 42 H 6.371620 3.221675 2.148075 12.995937 3.914597 43 H 3.348198 7.282024 8.622132 7.725367 5.747300 44 H 7.230683 2.096778 2.143944 12.271502 4.892209 45 H 4.091597 8.337722 9.991671 5.620467 7.056252 46 H 2.436311 5.970282 8.123785 5.639490 4.796362 47 H 5.825798 9.790854 11.629797 3.481866 8.846136 48 H 4.826573 7.891129 10.090353 3.484255 7.192844 11 12 13 14 15 11 C 0.000000 12 C 2.538010 0.000000 13 C 2.515630 2.524857 0.000000 14 C 1.526023 3.889815 3.056856 0.000000 15 C 1.500049 2.872447 3.846971 2.482054 0.000000 16 C 3.168002 3.064721 1.390012 3.846561 4.482559 17 C 3.535622 3.650355 1.391893 3.571457 4.869856 18 C 3.659430 4.387689 5.857276 4.260728 2.213553 19 C 4.438066 4.369090 2.443121 4.857867 5.814782 20 C 4.710152 4.805262 2.431421 4.633405 6.124630 21 C 4.791715 2.523315 3.430819 5.994080 5.372131 22 C 3.902175 4.469981 6.135816 4.769130 2.429481 23 C 5.049506 5.067383 2.783953 5.160750 6.495751 24 C 4.917877 5.523262 6.986373 5.292021 3.572945 25 C 5.582128 3.464149 3.998199 6.491723 6.156246 26 C 6.146041 6.641385 8.276115 6.573757 4.715271 27 C 5.189371 5.804236 6.996136 5.306913 4.105856 28 C 7.331704 7.778255 9.373991 7.634006 5.958742 29 C 6.547227 7.074443 8.260884 6.569556 5.487541 30 C 7.508453 7.971872 9.371903 7.636442 6.285916 31 C 8.880020 9.298784 10.668059 8.934883 7.694526 32 H 1.090634 2.805185 2.629828 2.153362 2.108823 33 H 2.845693 1.088568 3.443402 4.164675 2.621393 34 H 2.714816 1.085638 2.894315 4.193787 3.007814 35 H 2.151951 4.156493 3.521167 1.086911 2.717914 36 H 2.164053 4.222636 2.682109 1.088828 3.432417 37 H 2.158055 4.687285 3.996185 1.088513 2.728140 38 H 3.217887 2.427356 2.679443 3.753346 3.737070 39 H 3.713178 3.898154 2.124432 3.553604 4.883342 40 H 5.156052 5.039723 3.415755 5.650608 6.464684 41 H 5.584728 5.718630 3.413733 5.322230 6.973310 42 H 4.942358 2.859550 3.756127 6.230059 5.510492 43 H 4.933891 5.326032 7.128859 5.814395 3.485518 44 H 6.436948 4.443926 4.780172 7.212638 7.011704 45 H 6.332678 6.794305 8.542174 6.893534 4.842622 46 H 4.533639 5.225678 6.153521 4.531886 3.696618 47 H 8.269720 8.668987 10.354521 8.612341 6.853003 48 H 7.006951 7.523906 8.510232 6.884274 6.116197 16 17 18 19 20 16 C 0.000000 17 C 2.366032 0.000000 18 C 6.614057 6.741203 0.000000 19 C 1.380346 2.780186 7.968953 0.000000 20 C 2.749097 1.388203 8.079174 2.420631 0.000000 21 C 3.404823 4.184845 6.822243 4.133258 4.806297 22 C 6.628369 7.218029 1.368563 7.981999 8.491058 23 C 2.357864 2.379972 8.592513 1.383261 1.382001 24 C 7.879941 7.709480 1.466417 9.224390 9.078662 25 C 4.520862 4.140251 7.337702 5.114701 4.769786 26 C 9.089355 9.063244 2.503199 10.450163 10.430484 27 C 8.071382 7.481678 2.472996 9.361560 8.848915 28 C 10.277978 10.048765 3.768669 11.629173 11.426437 29 C 9.386117 8.642680 3.749338 10.657559 9.996859 30 C 10.415978 9.865494 4.258720 11.728393 11.234839 31 C 11.757381 11.078262 5.685792 13.053769 12.435537 32 H 2.762890 3.825560 4.305494 3.979715 4.791624 33 H 4.117357 4.453083 3.615050 5.440043 5.703934 34 H 2.949006 4.202481 4.634664 4.236104 5.204901 35 H 4.565270 3.784765 4.043575 5.581948 4.945445 36 H 3.392631 2.932598 5.319367 4.167841 3.785842 37 H 4.567282 4.565770 4.306037 5.520788 5.515791 38 H 3.950631 2.846711 4.889776 4.996516 4.154840 39 H 3.342824 1.079685 6.515183 3.859821 2.143109 40 H 2.146607 3.858964 8.633356 1.078829 3.402458 41 H 3.828519 2.159566 8.836375 3.390968 1.079541 42 H 3.346452 4.696682 7.050120 4.011573 5.211471 43 H 7.540080 8.249451 2.209936 8.885233 9.510746 44 H 5.388580 4.653795 8.077639 5.853370 5.164762 45 H 9.213312 9.456270 2.733170 10.579863 10.800522 46 H 7.308404 6.524355 2.657205 8.551449 7.877935 47 H 11.207388 11.075660 4.641741 12.568729 12.453102 48 H 9.722149 8.723000 4.614000 10.935879 10.040019 21 22 23 24 25 21 C 0.000000 22 C 6.788674 0.000000 23 C 4.760468 8.798609 0.000000 24 C 7.872322 2.532671 9.732807 0.000000 25 C 2.086881 7.657041 5.201354 8.101423 0.000000 26 C 8.913647 3.022218 11.033282 1.398730 9.218184 27 C 8.079722 3.762783 9.676748 1.398352 7.966154 28 C 9.986270 4.401311 12.126605 2.417221 10.086742 29 C 9.247083 4.942554 10.901400 2.417627 8.952316 30 C 10.141655 5.203856 12.071562 2.792520 9.969568 31 C 11.392022 6.607621 13.334906 4.219614 11.076225 32 H 4.767125 4.221631 4.826096 5.677025 5.909039 33 H 3.240355 3.779045 6.088558 4.635827 3.881178 34 H 2.642425 4.397127 5.189862 5.914656 4.126802 35 H 6.313686 4.843197 5.709671 4.824920 6.493109 36 H 5.973796 5.788609 4.303263 6.344993 6.424399 37 H 6.863660 4.693101 5.913089 5.337985 7.510464 38 H 3.746257 5.592484 5.043276 5.584715 3.224855 39 H 4.672909 7.182822 3.363501 7.313015 4.222028 40 H 4.582775 8.498444 2.156126 9.952562 5.810403 41 H 5.639123 9.353480 2.136546 9.737293 5.280086 42 H 1.077194 6.814206 4.894019 8.214147 3.143267 43 H 7.503846 1.076250 9.765330 2.938808 8.440164 44 H 3.127696 8.506192 5.726207 8.713038 1.077066 45 H 9.029901 2.725880 11.282419 2.155910 9.554847 46 H 7.477059 4.021804 8.769390 2.138695 7.256580 47 H 10.833433 5.061116 13.116267 3.397004 10.993287 48 H 9.598755 5.880182 11.046859 3.397614 9.085131 26 27 28 29 30 26 C 0.000000 27 C 2.408740 0.000000 28 C 1.381236 2.781995 0.000000 29 C 2.782161 1.382148 2.420721 0.000000 30 C 2.405012 2.404800 1.398721 1.397609 0.000000 31 C 3.709332 3.709952 2.447285 2.447271 1.427094 32 H 6.797994 6.116517 8.058725 7.490684 8.366015 33 H 5.702623 4.952697 6.801965 6.184822 7.014132 34 H 6.921652 6.408267 8.152067 7.719913 8.508786 35 H 6.166190 4.587667 7.093170 5.767034 6.926381 36 H 7.645949 6.278762 8.687712 7.506789 8.631003 37 H 6.507804 5.489582 7.585904 6.728581 7.686164 38 H 6.895780 5.257224 7.753143 6.333467 7.512108 39 H 8.695336 6.906918 9.572857 7.975636 9.257032 40 H 11.121398 10.195836 12.349013 11.519192 12.536003 41 H 11.113899 9.375442 12.035251 10.443509 11.734478 42 H 9.188891 8.579328 10.341363 9.802286 10.624883 43 H 2.915255 4.305192 4.247367 5.304097 5.284043 44 H 9.833431 8.436129 10.600124 9.313008 10.364966 45 H 1.080800 3.393402 2.126193 3.862883 3.379345 46 H 3.382513 1.079817 3.861711 2.142206 3.388200 47 H 2.140704 3.862236 1.080258 3.398649 2.151235 48 H 3.862509 2.141920 3.398752 1.080362 2.150044 31 32 33 34 35 31 C 0.000000 32 H 9.762867 0.000000 33 H 8.329836 3.322143 0.000000 34 H 9.876662 2.564543 1.773178 0.000000 35 H 8.162308 3.051070 4.235965 4.682554 0.000000 36 H 9.900456 2.504278 4.716338 4.516172 1.770960 37 H 8.985053 2.479024 4.891662 4.822216 1.768499 38 H 8.681347 4.022756 2.541128 3.482077 3.449698 39 H 10.401486 4.271544 4.486789 4.652779 3.445771 40 H 13.887924 4.516798 6.118516 4.703144 6.466247 41 H 12.870626 5.759840 6.551792 6.206629 5.490924 42 H 11.921811 4.684991 3.633282 2.541053 6.705522 43 H 6.617669 5.155515 4.594900 5.156918 5.901439 44 H 11.383275 6.843503 4.768278 5.174869 7.102851 45 H 4.571382 6.832805 5.885053 6.909086 6.644120 46 H 4.586484 5.542967 4.487438 5.932956 3.713177 47 H 2.666903 8.936684 7.677252 8.975870 8.115762 48 H 2.666928 8.013495 6.687193 8.270103 5.971247 36 37 38 39 40 36 H 0.000000 37 H 1.768060 0.000000 38 H 3.930694 4.790514 0.000000 39 H 3.049437 4.600788 2.385974 0.000000 40 H 4.992137 6.191575 5.967762 4.938570 0.000000 41 H 4.432509 6.198125 4.710179 2.494471 4.285372 42 H 6.209161 6.988635 4.558453 5.340605 4.225547 43 H 6.830811 5.666784 6.567309 8.234290 9.335648 44 H 7.101337 8.265359 3.742288 4.579269 6.577509 45 H 7.974067 6.743652 7.402228 9.199945 11.163838 46 H 5.430094 4.852796 4.374554 5.894809 9.436100 47 H 9.678770 8.508102 8.771010 10.625631 13.251923 48 H 7.733186 7.117644 6.440189 7.951655 11.853610 41 42 43 44 45 41 H 0.000000 42 H 6.130313 0.000000 43 H 10.392076 7.459817 0.000000 44 H 5.475289 4.155837 9.293005 0.000000 45 H 11.556603 9.184447 2.257406 10.248096 0.000000 46 H 8.358318 8.038771 4.770263 7.698197 4.280832 47 H 13.083393 11.142909 4.698071 11.515110 2.450108 48 H 10.380969 10.241543 6.321127 9.334630 4.943208 46 47 48 46 H 0.000000 47 H 4.941964 0.000000 48 H 2.475742 4.289672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895801 0.0622927 0.0604053 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.5181812487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.4783522000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000381 -0.000818 -0.000303 Rot= 1.000000 0.000208 -0.000025 0.000075 Ang= 0.03 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1348 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2600 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55751834 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000128976 0.000002220 0.000141706 2 9 0.000022577 0.000008504 -0.000058000 3 9 -0.000025875 -0.000001424 -0.000010909 4 8 0.000151753 0.000079110 0.000054116 5 7 -0.000010231 0.000008791 -0.000254365 6 7 -0.000142011 0.000069473 -0.000136938 7 7 0.000181080 -0.000154761 -0.000088380 8 7 -0.000258754 0.000113465 0.000158696 9 7 0.000155237 0.000075121 -0.000122545 10 6 -0.000097536 0.000265793 -0.000004207 11 6 0.000009031 -0.000173559 0.000090213 12 6 0.000040815 0.000017699 -0.000003933 13 6 -0.000041948 -0.000042228 0.000228372 14 6 -0.000029717 -0.000007978 -0.000016072 15 6 -0.000052501 0.000033160 -0.000069386 16 6 -0.000023172 -0.000043041 -0.000034739 17 6 -0.000144057 0.000000716 -0.000229010 18 6 0.000071929 -0.000085516 0.000116756 19 6 0.000084029 0.000012015 0.000089106 20 6 0.000079928 0.000034755 -0.000053190 21 6 -0.000072734 0.000027895 0.000068233 22 6 -0.000046695 0.000023182 -0.000089225 23 6 -0.000013543 -0.000009705 0.000008140 24 6 -0.000027688 -0.000024593 0.000106491 25 6 0.000175581 -0.000166657 0.000111872 26 6 0.000067563 -0.000024911 0.000169858 27 6 0.000083018 0.000048973 -0.000251041 28 6 0.000140159 -0.000025960 0.000180090 29 6 -0.000119224 0.000036638 -0.000193849 30 6 -0.000022517 0.000046542 -0.000122355 31 6 -0.000290329 -0.000129692 0.000239863 32 1 -0.000026894 0.000067011 -0.000067924 33 1 -0.000036747 0.000044633 0.000054300 34 1 0.000030058 0.000010864 -0.000041257 35 1 0.000026321 -0.000032748 -0.000072156 36 1 0.000070085 0.000009203 0.000031932 37 1 -0.000015138 0.000037338 -0.000002221 38 1 -0.000073055 -0.000115326 0.000099917 39 1 -0.000062575 0.000007880 0.000014476 40 1 -0.000016534 -0.000011103 0.000029736 41 1 0.000006027 0.000002016 -0.000040867 42 1 0.000037029 -0.000015968 -0.000046740 43 1 0.000017807 -0.000036707 0.000035598 44 1 0.000013547 -0.000036634 0.000013140 45 1 0.000026291 0.000040137 -0.000047206 46 1 0.000116823 0.000034634 -0.000017254 47 1 -0.000036764 -0.000018804 0.000054472 48 1 -0.000049423 -0.000000452 -0.000023316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290329 RMS 0.000095391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292612 RMS 0.000074534 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.71D-06 DEPred=-4.82D-06 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0343D-01 Trust test= 5.62D-01 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00172 0.00346 0.00422 0.00492 0.00645 Eigenvalues --- 0.01026 0.01179 0.01321 0.01521 0.01667 Eigenvalues --- 0.01725 0.01742 0.01788 0.01840 0.02025 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02210 Eigenvalues --- 0.02224 0.02227 0.02235 0.02240 0.02257 Eigenvalues --- 0.02261 0.02284 0.02287 0.02313 0.02320 Eigenvalues --- 0.02330 0.02345 0.02431 0.02522 0.02562 Eigenvalues --- 0.02597 0.02655 0.03802 0.03925 0.04839 Eigenvalues --- 0.05365 0.05493 0.05672 0.05752 0.05856 Eigenvalues --- 0.06061 0.06602 0.07672 0.09182 0.12721 Eigenvalues --- 0.14941 0.15876 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16013 0.16072 0.16300 0.16768 Eigenvalues --- 0.17455 0.17960 0.18583 0.21975 0.22282 Eigenvalues --- 0.22346 0.22468 0.23273 0.23645 0.24004 Eigenvalues --- 0.24081 0.24369 0.24647 0.24895 0.24952 Eigenvalues --- 0.24993 0.25000 0.25002 0.25453 0.26348 Eigenvalues --- 0.27357 0.27826 0.29011 0.29609 0.29845 Eigenvalues --- 0.30472 0.32231 0.33032 0.33261 0.34754 Eigenvalues --- 0.34940 0.34974 0.35044 0.35274 0.35464 Eigenvalues --- 0.35809 0.35924 0.35937 0.36005 0.36038 Eigenvalues --- 0.36090 0.36149 0.36236 0.36345 0.36485 Eigenvalues --- 0.36512 0.39904 0.41524 0.42156 0.42879 Eigenvalues --- 0.43439 0.43914 0.45749 0.46254 0.46564 Eigenvalues --- 0.47313 0.47648 0.47958 0.48038 0.48362 Eigenvalues --- 0.48548 0.48815 0.49352 0.51097 0.52609 Eigenvalues --- 0.53249 0.54181 0.55839 0.57172 0.60947 Eigenvalues --- 0.63549 0.65595 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.46438426D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38486 0.07267 -0.16811 0.04131 -0.22294 RFO-DIIS coefs: -0.00483 -0.10296 Iteration 1 RMS(Cart)= 0.01569384 RMS(Int)= 0.00004499 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29427 0.00013 -0.00073 0.00059 -0.00014 3.29413 R2 3.23321 -0.00008 -0.00014 -0.00009 -0.00022 3.23298 R3 2.55555 -0.00005 -0.00040 0.00006 -0.00034 2.55521 R4 2.53200 0.00003 0.00050 -0.00018 0.00032 2.53232 R5 2.65725 -0.00009 0.00042 -0.00033 0.00009 2.65734 R6 1.83619 -0.00010 0.00013 -0.00014 -0.00001 1.83618 R7 2.55178 -0.00019 0.00019 -0.00032 -0.00013 2.55166 R8 2.73079 -0.00020 0.00065 -0.00055 0.00009 2.73089 R9 2.53044 0.00009 -0.00041 0.00030 -0.00012 2.53032 R10 2.44706 0.00006 0.00031 -0.00009 0.00022 2.44728 R11 2.59905 0.00017 -0.00010 0.00024 0.00014 2.59919 R12 2.49513 -0.00002 -0.00005 0.00000 -0.00004 2.49509 R13 2.49575 -0.00003 0.00040 -0.00022 0.00018 2.49593 R14 2.55457 0.00019 -0.00010 0.00023 0.00013 2.55469 R15 2.19090 0.00020 -0.00002 0.00011 0.00008 2.19098 R16 2.93541 0.00007 -0.00035 0.00025 -0.00009 2.93532 R17 2.91705 -0.00013 0.00032 -0.00055 -0.00023 2.91682 R18 2.88408 0.00015 -0.00021 0.00046 0.00025 2.88433 R19 2.88376 0.00004 -0.00008 0.00016 0.00009 2.88385 R20 2.83468 0.00002 0.00009 -0.00002 0.00007 2.83475 R21 2.06100 -0.00006 -0.00011 -0.00006 -0.00017 2.06083 R22 2.05710 -0.00002 -0.00000 -0.00002 -0.00002 2.05707 R23 2.05156 -0.00005 0.00010 -0.00010 0.00000 2.05156 R24 2.62674 -0.00008 0.00035 -0.00026 0.00009 2.62683 R25 2.63030 0.00026 -0.00045 0.00055 0.00010 2.63039 R26 2.05396 0.00005 -0.00012 0.00013 0.00001 2.05398 R27 2.05759 -0.00008 0.00010 -0.00022 -0.00012 2.05747 R28 2.05699 -0.00004 0.00002 -0.00009 -0.00006 2.05693 R29 2.60848 -0.00007 0.00010 -0.00015 -0.00004 2.60843 R30 2.62332 -0.00005 0.00026 -0.00014 0.00012 2.62344 R31 2.04031 -0.00005 0.00004 -0.00013 -0.00008 2.04023 R32 2.58621 -0.00004 0.00013 -0.00010 0.00003 2.58624 R33 2.77113 0.00005 0.00001 0.00012 0.00013 2.77126 R34 2.61398 0.00009 -0.00010 0.00018 0.00009 2.61407 R35 2.03869 0.00003 -0.00004 0.00008 0.00004 2.03873 R36 2.61160 0.00009 -0.00026 0.00020 -0.00006 2.61154 R37 2.04004 0.00004 -0.00006 0.00010 0.00003 2.04007 R38 2.03560 -0.00005 0.00004 -0.00011 -0.00006 2.03554 R39 2.03382 0.00004 -0.00005 0.00009 0.00004 2.03386 R40 2.64322 0.00012 0.00007 0.00015 0.00022 2.64344 R41 2.64250 0.00029 -0.00025 0.00055 0.00030 2.64280 R42 2.03536 -0.00003 0.00006 -0.00009 -0.00003 2.03533 R43 2.61016 -0.00007 -0.00000 -0.00011 -0.00012 2.61004 R44 2.04242 -0.00006 0.00001 -0.00010 -0.00009 2.04233 R45 2.61188 -0.00014 0.00016 -0.00028 -0.00012 2.61176 R46 2.04056 -0.00009 0.00004 -0.00019 -0.00016 2.04040 R47 2.64320 0.00020 -0.00011 0.00036 0.00024 2.64344 R48 2.04139 -0.00000 -0.00002 0.00001 -0.00000 2.04139 R49 2.64110 0.00011 -0.00008 0.00016 0.00008 2.64118 R50 2.04159 0.00002 -0.00004 0.00006 0.00003 2.04161 R51 2.69682 -0.00018 0.00011 -0.00034 -0.00023 2.69659 A1 1.56009 0.00001 0.00026 -0.00012 0.00014 1.56023 A2 1.86589 -0.00024 0.00034 -0.00109 -0.00074 1.86515 A3 2.09325 -0.00020 0.00050 -0.00053 -0.00003 2.09321 A4 1.91224 0.00017 -0.00006 0.00041 0.00035 1.91259 A5 2.26832 0.00003 -0.00037 0.00017 -0.00019 2.26813 A6 1.95387 -0.00006 -0.00010 -0.00004 -0.00014 1.95373 A7 1.79060 -0.00018 0.00039 -0.00076 -0.00037 1.79024 A8 1.79200 -0.00020 0.00039 -0.00068 -0.00030 1.79171 A9 1.87240 0.00000 -0.00067 0.00018 -0.00049 1.87190 A10 1.89726 -0.00009 0.00010 -0.00041 -0.00030 1.89696 A11 1.92876 0.00010 -0.00018 0.00129 0.00110 1.92986 A12 1.92110 0.00005 0.00107 -0.00048 0.00060 1.92169 A13 1.91192 -0.00006 0.00059 -0.00026 0.00033 1.91225 A14 1.93148 -0.00001 -0.00089 -0.00031 -0.00120 1.93027 A15 1.93839 0.00006 -0.00047 0.00033 -0.00014 1.93824 A16 1.94781 -0.00000 0.00037 -0.00028 0.00009 1.94790 A17 1.85453 -0.00006 0.00083 -0.00069 0.00013 1.85467 A18 1.92355 -0.00006 0.00029 -0.00029 -0.00000 1.92355 A19 1.91356 0.00000 -0.00073 0.00035 -0.00037 1.91319 A20 1.88380 0.00006 -0.00030 0.00060 0.00030 1.88410 A21 1.92941 -0.00027 0.00028 -0.00110 -0.00083 1.92858 A22 1.90230 0.00001 -0.00011 -0.00004 -0.00015 1.90215 A23 1.88076 0.00013 -0.00062 0.00043 -0.00019 1.88058 A24 1.88942 0.00013 0.00063 0.00053 0.00116 1.89058 A25 1.95405 0.00006 -0.00021 0.00009 -0.00013 1.95393 A26 1.90736 -0.00005 0.00003 0.00008 0.00012 1.90748 A27 2.13887 -0.00016 -0.00033 -0.00056 -0.00089 2.13798 A28 2.11042 0.00020 0.00011 0.00071 0.00081 2.11123 A29 2.03390 -0.00003 0.00023 -0.00015 0.00008 2.03398 A30 1.91544 0.00010 0.00034 0.00038 0.00072 1.91615 A31 1.93021 -0.00001 -0.00019 -0.00001 -0.00020 1.93001 A32 1.92221 -0.00004 0.00000 -0.00021 -0.00021 1.92201 A33 1.90187 -0.00003 -0.00008 0.00001 -0.00007 1.90179 A34 1.89838 -0.00003 -0.00009 -0.00008 -0.00017 1.89821 A35 1.89523 0.00001 0.00001 -0.00009 -0.00008 1.89516 A36 1.98682 -0.00001 -0.00001 -0.00002 -0.00003 1.98679 A37 2.11744 0.00008 -0.00021 0.00030 0.00009 2.11753 A38 2.17891 -0.00007 0.00022 -0.00028 -0.00006 2.17885 A39 2.07527 -0.00008 0.00020 -0.00031 -0.00011 2.07516 A40 2.04823 0.00002 0.00008 0.00009 0.00018 2.04841 A41 2.15966 0.00006 -0.00028 0.00022 -0.00007 2.15960 A42 2.12914 -0.00000 -0.00002 0.00001 -0.00000 2.12914 A43 2.05914 0.00004 0.00051 -0.00002 0.00049 2.05962 A44 2.09488 -0.00003 -0.00049 0.00001 -0.00048 2.09440 A45 2.00017 0.00001 0.00006 -0.00000 0.00006 2.00023 A46 2.07405 0.00015 0.00011 0.00032 0.00043 2.07448 A47 2.20896 -0.00016 -0.00016 -0.00032 -0.00048 2.20847 A48 2.04412 -0.00001 -0.00005 -0.00001 -0.00006 2.04406 A49 2.11371 -0.00000 -0.00005 0.00001 -0.00004 2.11367 A50 2.12535 0.00001 0.00010 -0.00001 0.00010 2.12545 A51 2.06714 -0.00003 -0.00016 0.00000 -0.00016 2.06698 A52 2.12259 -0.00000 -0.00013 0.00001 -0.00011 2.12248 A53 2.09345 0.00003 0.00029 -0.00001 0.00027 2.09373 A54 1.92618 0.00000 -0.00019 0.00013 -0.00007 1.92611 A55 2.14160 -0.00004 0.00076 -0.00035 0.00041 2.14201 A56 2.21539 0.00004 -0.00057 0.00022 -0.00035 2.21504 A57 1.92381 0.00005 -0.00022 0.00018 -0.00004 1.92378 A58 2.10847 -0.00004 -0.00007 -0.00011 -0.00018 2.10830 A59 2.25089 -0.00001 0.00029 -0.00007 0.00022 2.25111 A60 2.06733 -0.00000 -0.00019 0.00005 -0.00014 2.06720 A61 2.08345 -0.00001 -0.00009 0.00002 -0.00007 2.08337 A62 2.13241 0.00002 0.00028 -0.00007 0.00021 2.13262 A63 2.12509 -0.00017 0.00005 -0.00046 -0.00041 2.12468 A64 2.08299 0.00013 0.00017 0.00027 0.00043 2.08343 A65 2.07510 0.00004 -0.00022 0.00019 -0.00003 2.07508 A66 2.00352 0.00021 -0.00051 0.00089 0.00038 2.00390 A67 2.12343 -0.00013 0.00021 -0.00054 -0.00033 2.12311 A68 2.15621 -0.00008 0.00030 -0.00035 -0.00004 2.15617 A69 2.10842 -0.00003 0.00013 -0.00014 -0.00002 2.10840 A70 2.09884 0.00005 0.00004 0.00017 0.00022 2.09906 A71 2.07590 -0.00001 -0.00017 -0.00003 -0.00020 2.07570 A72 2.10833 0.00002 0.00013 0.00004 0.00017 2.10850 A73 2.07261 0.00007 0.00012 0.00027 0.00039 2.07300 A74 2.10224 -0.00010 -0.00025 -0.00031 -0.00056 2.10169 A75 2.09078 -0.00007 0.00005 -0.00020 -0.00015 2.09063 A76 2.10050 -0.00003 -0.00006 -0.00018 -0.00024 2.10026 A77 2.09190 0.00011 0.00001 0.00038 0.00039 2.09229 A78 2.09073 -0.00012 0.00004 -0.00035 -0.00031 2.09042 A79 2.10101 0.00001 -0.00008 -0.00002 -0.00009 2.10092 A80 2.09144 0.00011 0.00003 0.00037 0.00040 2.09185 A81 2.09301 0.00016 -0.00013 0.00047 0.00034 2.09334 A82 2.09442 -0.00010 0.00016 -0.00024 -0.00008 2.09434 A83 2.09576 -0.00006 -0.00003 -0.00023 -0.00026 2.09550 A84 3.14036 0.00010 0.00145 -0.00156 -0.00010 3.14026 A85 3.14211 -0.00002 0.00009 -0.00058 -0.00048 3.14162 D1 0.00550 -0.00001 0.00001 0.00006 0.00007 0.00557 D2 -3.12898 -0.00003 0.00018 -0.00119 -0.00101 -3.12999 D3 -0.00479 -0.00000 0.00015 -0.00050 -0.00035 -0.00514 D4 3.13349 0.00002 0.00029 0.00062 0.00091 3.13440 D5 -2.88462 -0.00002 -0.00234 0.00120 -0.00114 -2.88576 D6 -0.80772 -0.00001 -0.00138 0.00051 -0.00087 -0.80858 D7 1.31516 -0.00001 -0.00254 0.00068 -0.00186 1.31330 D8 3.02397 0.00003 -0.00012 0.00132 0.00120 3.02516 D9 0.01485 0.00002 -0.00056 0.00094 0.00037 0.01522 D10 -1.01222 -0.00002 0.00380 -0.00096 0.00284 -1.00938 D11 1.06244 -0.00001 0.00467 -0.00099 0.00368 1.06612 D12 3.13046 -0.00000 0.00430 -0.00067 0.00363 3.13409 D13 1.96625 0.00001 0.00440 -0.00049 0.00391 1.97016 D14 -2.24227 0.00001 0.00526 -0.00052 0.00475 -2.23752 D15 -0.17425 0.00002 0.00489 -0.00019 0.00470 -0.16955 D16 -0.02137 -0.00002 0.00066 -0.00093 -0.00027 -0.02164 D17 3.12652 -0.00001 0.00143 -0.00050 0.00093 3.12745 D18 -3.01305 -0.00001 0.00007 -0.00130 -0.00123 -3.01428 D19 0.13484 -0.00001 0.00084 -0.00087 -0.00003 0.13481 D20 -0.00454 0.00002 -0.00017 0.00040 0.00024 -0.00430 D21 3.12965 0.00004 -0.00035 0.00171 0.00136 3.13101 D22 0.00071 -0.00003 0.00029 -0.00082 -0.00053 0.00018 D23 -3.13625 -0.00002 -0.00110 -0.00034 -0.00145 -3.13769 D24 -0.00397 -0.00002 0.00031 -0.00068 -0.00037 -0.00433 D25 3.13181 0.00001 0.00019 0.00004 0.00023 3.13204 D26 0.01749 0.00000 -0.00043 0.00046 0.00003 0.01753 D27 -3.13073 -0.00000 -0.00123 0.00001 -0.00122 -3.13195 D28 -0.00829 0.00001 0.00006 0.00016 0.00022 -0.00807 D29 3.13924 -0.00001 0.00019 -0.00058 -0.00039 3.13885 D30 -0.91843 -0.00005 -0.00619 -0.00069 -0.00688 -0.92531 D31 1.23552 -0.00009 -0.00589 -0.00103 -0.00692 1.22860 D32 -2.99839 -0.00006 -0.00556 -0.00088 -0.00643 -3.00482 D33 -2.97992 0.00002 -0.00651 -0.00005 -0.00656 -2.98648 D34 -0.82597 -0.00002 -0.00622 -0.00039 -0.00660 -0.83257 D35 1.22331 0.00002 -0.00588 -0.00023 -0.00611 1.21720 D36 1.17574 0.00003 -0.00647 0.00081 -0.00566 1.17008 D37 -2.95349 -0.00000 -0.00617 0.00047 -0.00570 -2.95919 D38 -0.90421 0.00003 -0.00584 0.00063 -0.00521 -0.90943 D39 1.28860 -0.00003 -0.00331 0.00016 -0.00316 1.28544 D40 -0.79387 0.00005 -0.00373 0.00052 -0.00321 -0.79707 D41 -2.89747 -0.00001 -0.00406 0.00001 -0.00404 -2.90151 D42 -2.94850 -0.00004 -0.00345 -0.00014 -0.00359 -2.95209 D43 1.25222 0.00003 -0.00387 0.00023 -0.00364 1.24858 D44 -0.85138 -0.00003 -0.00419 -0.00028 -0.00448 -0.85586 D45 -0.83263 -0.00008 -0.00259 -0.00098 -0.00357 -0.83620 D46 -2.91509 -0.00001 -0.00301 -0.00061 -0.00362 -2.91871 D47 1.26449 -0.00007 -0.00333 -0.00112 -0.00446 1.26003 D48 -3.03676 0.00001 -0.00566 -0.00020 -0.00585 -3.04261 D49 0.10490 0.00002 -0.00697 0.00029 -0.00668 0.09822 D50 1.18708 -0.00002 -0.00508 -0.00103 -0.00611 1.18097 D51 -1.95445 -0.00001 -0.00640 -0.00054 -0.00694 -1.96138 D52 -0.93421 -0.00004 -0.00623 -0.00006 -0.00630 -0.94051 D53 2.20745 -0.00003 -0.00754 0.00042 -0.00712 2.20033 D54 1.12712 0.00002 -0.00087 0.00039 -0.00048 1.12664 D55 -0.97168 -0.00000 -0.00087 0.00014 -0.00072 -0.97241 D56 -3.06661 0.00002 -0.00076 0.00040 -0.00036 -3.06697 D57 -1.04067 0.00002 -0.00122 0.00073 -0.00049 -1.04116 D58 -3.13947 -0.00000 -0.00122 0.00048 -0.00074 -3.14021 D59 1.04879 0.00002 -0.00111 0.00074 -0.00038 1.04841 D60 -3.11185 -0.00002 -0.00059 -0.00004 -0.00063 -3.11248 D61 1.07253 -0.00003 -0.00058 -0.00029 -0.00088 1.07166 D62 -1.02239 -0.00001 -0.00048 -0.00004 -0.00052 -1.02291 D63 1.85376 -0.00002 -0.00950 0.00076 -0.00873 1.84503 D64 -1.27990 -0.00004 -0.00931 -0.00063 -0.00994 -1.28984 D65 -2.26708 0.00002 -0.00963 0.00078 -0.00886 -2.27593 D66 0.88244 -0.00001 -0.00944 -0.00062 -0.01006 0.87238 D67 -0.17777 0.00002 -0.01053 0.00140 -0.00913 -0.18690 D68 2.97174 -0.00000 -0.01034 0.00000 -0.01033 2.96141 D69 0.00536 0.00000 -0.00155 0.00036 -0.00118 0.00418 D70 3.13897 -0.00000 -0.00113 0.00017 -0.00095 3.13801 D71 -3.13629 -0.00000 -0.00029 -0.00010 -0.00040 -3.13669 D72 -0.00269 -0.00001 0.00013 -0.00030 -0.00016 -0.00286 D73 -3.14070 -0.00000 0.00142 -0.00044 0.00098 -3.13972 D74 0.00769 -0.00001 0.00176 -0.00064 0.00113 0.00882 D75 0.00095 0.00000 0.00019 0.00002 0.00020 0.00115 D76 -3.13384 -0.00000 0.00053 -0.00018 0.00035 -3.13349 D77 3.13614 0.00000 0.00001 0.00018 0.00020 3.13634 D78 -0.00241 0.00000 0.00000 0.00006 0.00006 -0.00235 D79 0.00242 0.00001 -0.00040 0.00037 -0.00003 0.00239 D80 -3.13613 0.00000 -0.00041 0.00025 -0.00017 -3.13629 D81 0.00090 0.00000 -0.00021 0.00016 -0.00005 0.00085 D82 -3.14091 0.00000 -0.00022 0.00014 -0.00008 -3.14098 D83 3.13556 0.00001 -0.00056 0.00036 -0.00020 3.13536 D84 -0.00625 0.00001 -0.00056 0.00034 -0.00022 -0.00647 D85 0.00342 0.00002 -0.00028 0.00085 0.00057 0.00399 D86 -3.13451 -0.00001 -0.00043 -0.00039 -0.00082 -3.13534 D87 3.13996 0.00001 0.00125 0.00033 0.00157 3.14154 D88 0.00202 -0.00002 0.00109 -0.00091 0.00018 0.00220 D89 -3.02968 -0.00004 -0.00495 -0.00220 -0.00715 -3.03683 D90 0.11190 -0.00004 -0.00529 -0.00213 -0.00742 0.10448 D91 0.11716 -0.00004 -0.00653 -0.00166 -0.00819 0.10897 D92 -3.02445 -0.00004 -0.00687 -0.00159 -0.00847 -3.03291 D93 -3.14130 -0.00000 0.00023 -0.00015 0.00009 -3.14121 D94 -0.00038 -0.00000 0.00037 -0.00018 0.00019 -0.00018 D95 -0.00278 0.00000 0.00024 -0.00002 0.00023 -0.00255 D96 3.13815 0.00000 0.00038 -0.00005 0.00033 3.13848 D97 3.13971 -0.00000 0.00006 -0.00011 -0.00005 3.13966 D98 -0.00121 -0.00000 -0.00008 -0.00008 -0.00016 -0.00137 D99 -0.00167 -0.00000 0.00006 -0.00009 -0.00003 -0.00170 D100 3.14059 -0.00000 -0.00008 -0.00006 -0.00013 3.14046 D101 -3.13748 -0.00000 -0.00072 0.00000 -0.00072 -3.13819 D102 0.01264 -0.00001 -0.00104 -0.00025 -0.00129 0.01135 D103 0.00413 -0.00000 -0.00038 -0.00006 -0.00045 0.00369 D104 -3.12894 -0.00001 -0.00070 -0.00032 -0.00102 -3.12996 D105 3.13854 0.00000 0.00067 0.00004 0.00071 3.13925 D106 -0.00112 0.00000 0.00043 0.00006 0.00049 -0.00064 D107 -0.00307 0.00000 0.00034 0.00010 0.00045 -0.00262 D108 3.14045 0.00000 0.00010 0.00012 0.00022 3.14068 D109 -0.00252 -0.00000 0.00015 -0.00001 0.00014 -0.00238 D110 -3.13982 -0.00000 -0.00001 -0.00005 -0.00007 -3.13988 D111 3.13066 0.00001 0.00047 0.00024 0.00071 3.13137 D112 -0.00664 0.00001 0.00030 0.00020 0.00050 -0.00613 D113 0.00042 -0.00000 -0.00008 -0.00007 -0.00014 0.00027 D114 -3.14004 -0.00000 -0.00017 -0.00010 -0.00027 -3.14031 D115 3.14005 -0.00000 0.00017 -0.00009 0.00008 3.14013 D116 -0.00041 -0.00000 0.00007 -0.00012 -0.00004 -0.00045 D117 -0.00020 0.00000 0.00012 0.00005 0.00017 -0.00003 D118 -3.13985 0.00000 0.00011 0.00005 0.00016 -3.13969 D119 3.13712 0.00000 0.00028 0.00009 0.00037 3.13749 D120 -0.00253 0.00000 0.00028 0.00009 0.00037 -0.00216 D121 0.00125 -0.00000 -0.00016 -0.00001 -0.00017 0.00108 D122 3.14090 -0.00000 -0.00015 -0.00001 -0.00016 3.14073 D123 -3.14148 0.00000 -0.00006 0.00002 -0.00004 -3.14152 D124 -0.00183 0.00000 -0.00006 0.00002 -0.00004 -0.00186 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.075855 0.000006 NO RMS Displacement 0.015680 0.000004 NO Predicted change in Energy=-2.937734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745742 -1.559163 2.607585 2 9 0 -3.556284 -0.958689 1.730910 3 9 0 -6.921624 -0.958161 -1.512314 4 8 0 -0.779702 0.315832 -1.208780 5 7 0 -2.187020 1.987710 0.807807 6 7 0 1.564648 -1.043945 0.240254 7 7 0 -1.975638 2.725607 -0.303082 8 7 0 -3.801063 3.458252 0.792452 9 7 0 8.658010 0.771138 -1.751194 10 6 0 -1.502753 -0.184787 -0.111515 11 6 0 -0.863154 -1.545167 0.279674 12 6 0 -1.381112 0.814646 1.058432 13 6 0 -2.967056 -0.397365 -0.486054 14 6 0 -0.773840 -2.475945 -0.926378 15 6 0 0.492919 -1.361598 0.894192 16 6 0 -3.928434 -0.775774 0.443907 17 6 0 -3.404971 -0.216891 -1.794935 18 6 0 2.657566 -0.932396 1.067839 19 6 0 -5.259370 -0.971001 0.134414 20 6 0 -4.731843 -0.402257 -2.158715 21 6 0 -3.284294 2.427513 1.436660 22 6 0 2.398518 -1.174798 2.389633 23 6 0 -5.635619 -0.776260 -1.182421 24 6 0 3.953745 -0.572468 0.483929 25 6 0 -2.968666 3.594901 -0.263973 26 6 0 5.126800 -0.562838 1.245913 27 6 0 4.024596 -0.229320 -0.869977 28 6 0 6.336881 -0.216796 0.677054 29 6 0 5.230121 0.117424 -1.450184 30 6 0 6.394971 0.126140 -0.677864 31 6 0 7.643151 0.482135 -1.270792 32 1 0 -1.517149 -1.984583 1.033656 33 1 0 -0.338101 1.113657 1.146025 34 1 0 -1.710182 0.381599 1.998003 35 1 0 -0.099386 -2.054524 -1.667259 36 1 0 -1.755047 -2.612321 -1.378086 37 1 0 -0.394250 -3.449287 -0.620923 38 1 0 -1.019991 1.252798 -1.300908 39 1 0 -2.676395 0.069727 -2.538340 40 1 0 -5.971090 -1.260247 0.891853 41 1 0 -5.064675 -0.261114 -3.175941 42 1 0 -3.655100 1.979203 2.343190 43 1 0 3.073019 -1.147150 3.227870 44 1 0 -3.087798 4.351174 -1.021532 45 1 0 5.099384 -0.834623 2.291576 46 1 0 3.118117 -0.238222 -1.456529 47 1 0 7.238427 -0.213413 1.272166 48 1 0 5.276592 0.382458 -2.496515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431316 0.000000 3 F 8.724865 4.673757 0.000000 4 O 4.517436 4.239763 6.280000 0.000000 5 N 4.941720 3.377612 6.039668 2.973608 0.000000 6 N 2.557404 5.334160 8.665775 3.073218 4.856754 7 N 5.851252 4.495509 6.284518 2.838586 1.350278 8 N 7.010178 4.522166 5.878311 4.796703 2.183544 9 N 9.329161 12.818203 15.677134 9.464244 11.209068 10 C 3.786574 2.865387 5.650177 1.406205 2.456240 11 C 2.829825 3.114963 6.345144 2.384487 3.809562 12 C 3.543776 2.885882 6.359941 2.398074 1.445122 13 C 4.970437 2.361610 4.123870 2.411536 2.823317 14 C 3.954556 4.135848 6.359421 2.806030 4.992864 15 C 1.743177 4.154332 7.805733 2.975874 4.290384 16 C 5.209906 1.352157 3.580398 3.719878 3.286607 17 C 6.197765 3.606208 3.605024 2.742155 3.621869 18 C 2.533521 6.249183 9.920621 4.307654 5.662566 19 C 6.521034 2.334406 2.339864 4.850520 4.318190 20 C 7.352550 4.101309 2.349894 4.127645 4.581301 21 C 5.788422 3.409827 5.778356 4.210764 1.338989 22 C 1.710821 5.995021 10.106292 5.027090 5.790577 23 C 7.463166 3.583910 1.340046 4.977278 4.846996 24 C 3.971746 7.622642 11.063787 5.104886 6.660961 25 C 6.971875 5.005999 6.157483 4.054197 2.083926 26 C 4.694729 8.705623 12.366430 6.456341 7.758169 27 C 4.961129 8.047753 10.989246 4.846984 6.805465 28 C 6.065454 9.976759 13.458487 7.381450 8.805329 29 C 6.275834 9.406290 12.199411 6.017940 7.975617 30 C 6.748942 10.295947 13.386699 7.196790 8.906359 31 C 8.172084 11.683900 14.637808 8.424722 10.159704 32 H 2.789070 2.386775 6.061670 3.296097 4.034705 33 H 3.233394 3.872133 7.396078 2.525201 2.072887 34 H 3.188998 2.296912 6.424671 3.339697 2.055123 35 H 4.385649 4.969764 6.911508 2.508311 5.179172 36 H 4.821687 3.955352 5.426580 3.090962 5.111263 37 H 3.910935 4.661830 7.043217 3.830179 5.900528 38 H 5.128475 4.529390 6.305736 0.971664 2.519669 39 H 6.390998 4.478654 4.486786 2.329323 3.887782 40 H 6.938942 2.574149 2.602842 5.817834 4.987531 41 H 8.300304 5.180641 2.588781 4.750114 5.404476 42 H 5.653083 3.002642 5.844929 4.863251 2.124319 43 H 2.443507 6.798829 11.063360 6.055381 6.584228 44 H 7.924557 5.999171 6.567201 4.652565 3.121514 45 H 4.424818 8.674694 12.609102 6.938277 7.953541 46 H 4.887747 7.431451 10.065675 3.944787 6.182756 47 H 6.763826 10.830128 14.450433 8.409850 9.690182 48 H 7.095797 9.883800 12.311067 6.192043 8.318707 6 7 8 9 10 6 N 0.000000 7 N 5.199842 0.000000 8 N 7.026062 2.251475 0.000000 9 N 7.587897 10.908320 12.996893 0.000000 10 C 3.204815 2.954778 4.401263 10.336510 0.000000 11 C 2.479314 4.451600 5.824814 10.007110 1.553303 12 C 3.577887 2.420528 3.593823 10.424963 1.543515 13 C 4.634860 3.281669 4.146798 11.751943 1.526320 14 C 2.979963 5.374845 6.879909 10.009179 2.538646 15 C 1.295045 4.922650 6.455973 8.843944 2.525676 16 C 5.503393 4.078121 4.250256 12.869731 2.557673 17 C 5.433518 3.595402 4.511999 12.103456 2.540348 18 C 1.375431 6.060280 7.814571 6.845020 4.388400 19 C 6.825228 4.963791 4.709348 14.152174 3.845879 20 C 6.768501 4.563286 4.947652 13.447346 3.829536 21 C 6.082322 2.197304 1.320787 12.470951 3.520631 22 C 2.309175 6.449582 7.902591 7.753345 4.738752 23 C 7.344352 5.141184 5.019643 14.388391 4.310135 24 C 2.447337 6.830393 8.745224 5.378769 5.502565 25 C 6.505694 1.320343 1.351884 12.056743 4.056868 26 C 3.732525 7.978589 9.802119 4.819916 6.777647 27 C 2.819144 6.712360 8.809245 4.821409 5.579322 28 C 4.863042 8.872224 10.784118 3.501435 7.879259 29 C 4.200244 7.748640 9.887003 3.502624 6.871314 30 C 5.054114 8.772958 10.827000 2.586388 7.924107 31 C 6.446734 9.924249 12.003511 1.159417 9.243174 32 H 3.318397 4.917619 5.907529 10.903359 2.133282 33 H 3.015977 2.716583 4.196933 9.457336 2.150297 34 H 3.980750 3.295426 3.910362 11.032118 2.194057 35 H 2.725598 5.313282 7.081193 9.202358 2.808148 36 H 4.012381 5.449566 6.763821 10.955308 2.749687 37 H 3.219406 6.382095 7.830588 10.051513 3.485002 38 H 3.785573 2.019427 4.120746 9.700436 1.927269 39 H 5.191078 3.541347 4.882741 11.383335 2.707710 40 H 7.566949 5.768755 5.194529 15.004093 4.704189 41 H 7.498742 5.168750 5.583775 13.835011 4.699343 42 H 6.388077 3.221873 2.147948 13.032117 3.916763 43 H 3.348386 7.277006 8.625196 7.724185 5.745897 44 H 7.234961 2.096554 2.143967 12.300938 4.890341 45 H 4.092200 8.334472 9.994704 5.620168 7.055873 46 H 2.437525 6.005086 8.160691 5.638799 4.812936 47 H 5.826354 9.798889 11.643951 3.482135 8.850063 48 H 4.827324 7.930721 10.133195 3.484331 7.208988 11 12 13 14 15 11 C 0.000000 12 C 2.538398 0.000000 13 C 2.515988 2.523812 0.000000 14 C 1.526069 3.890532 3.053617 0.000000 15 C 1.500088 2.876631 3.847889 2.482121 0.000000 16 C 3.164630 3.065277 1.390060 3.836630 4.482668 17 C 3.539655 3.647160 1.391944 3.574992 4.871889 18 C 3.659530 4.400360 5.859797 4.258403 2.213609 19 C 4.435931 4.368436 2.443101 4.848723 5.815381 20 C 4.713676 4.801905 2.431521 4.635151 6.126885 21 C 4.794030 2.523192 3.431823 5.994183 5.377635 22 C 3.902256 4.473878 6.137048 4.769986 2.429515 23 C 5.050284 5.064902 2.783831 5.156683 6.497224 24 C 4.918372 5.542097 6.990638 5.287935 3.573284 25 C 5.581132 3.463942 3.998439 6.489315 6.155550 26 C 6.146392 6.654737 8.278744 6.572395 4.715355 27 C 5.190688 5.833550 7.004202 5.298631 4.106956 28 C 7.332324 7.795943 9.378095 7.631324 5.958994 29 C 6.548634 7.105468 8.269720 6.561058 5.488596 30 C 7.509362 7.997264 9.378615 7.630496 6.286410 31 C 8.880941 9.325940 10.675478 8.928303 7.694954 32 H 1.090543 2.802642 2.632681 2.153062 2.109012 33 H 2.845275 1.088555 3.443585 4.167729 2.623147 34 H 2.717083 1.085638 2.890858 4.194556 3.018408 35 H 2.152518 4.159850 3.516384 1.086917 2.718824 36 H 2.163899 4.221439 2.677819 1.088764 3.432333 37 H 2.157920 4.687777 3.993964 1.088479 2.727836 38 H 3.217366 2.426700 2.679196 3.755581 3.733956 39 H 3.719803 3.894796 2.124744 3.563507 4.886258 40 H 5.152374 5.039923 3.415759 5.638732 6.464804 41 H 5.589530 5.714526 3.413804 5.327032 6.975951 42 H 4.947146 2.859689 3.758471 6.232181 5.519656 43 H 4.933937 5.328639 7.130072 5.815651 3.485535 44 H 6.434984 4.443654 4.780162 7.209231 7.009087 45 H 6.332809 6.799820 8.542475 6.895210 4.842510 46 H 4.535749 5.260857 6.164129 4.520597 3.698584 47 H 8.270079 8.683262 10.357464 8.610985 6.852961 48 H 7.008526 7.559726 8.521022 6.873393 6.117365 16 17 18 19 20 16 C 0.000000 17 C 2.366173 0.000000 18 C 6.617343 6.742535 0.000000 19 C 1.380323 2.780263 7.971866 0.000000 20 C 2.749295 1.388267 8.080537 2.420784 0.000000 21 C 3.414896 4.177396 6.835987 4.140854 4.798929 22 C 6.631394 7.218634 1.368577 7.985661 8.492722 23 C 2.357843 2.379886 8.594473 1.383308 1.381970 24 C 7.884903 7.711703 1.466485 9.228352 9.080308 25 C 4.530457 4.130855 7.343339 5.123817 4.761944 26 C 9.093174 9.064080 2.503078 10.453447 10.431209 27 C 8.079331 7.486934 2.473503 9.367546 8.852456 28 C 10.283166 10.050592 3.768574 11.633414 11.427713 29 C 9.394919 8.648435 3.749746 10.664194 10.000640 30 C 10.423268 9.869367 4.258659 11.734019 11.237354 31 C 11.765377 11.082615 5.685609 13.059910 12.438289 32 H 2.761036 3.832693 4.305405 3.979975 4.798880 33 H 4.117452 4.452561 3.628563 5.439490 5.703006 34 H 2.945398 4.197246 4.654999 4.230748 5.198382 35 H 4.555638 3.784190 4.042365 5.571848 4.942791 36 H 3.378783 2.938383 5.317504 4.154740 3.788810 37 H 4.557631 4.570682 4.301190 5.511972 5.519413 38 H 3.952028 2.844676 4.889832 4.997777 4.153660 39 H 3.343093 1.079641 6.516128 3.859856 2.142837 40 H 2.146582 3.859065 8.636676 1.078852 3.402623 41 H 3.828736 2.159572 8.837041 3.391209 1.079559 42 H 3.357363 4.691425 7.067793 4.019463 5.205562 43 H 7.543787 8.249746 2.210081 8.889837 9.512415 44 H 5.398127 4.643918 8.080272 5.863232 5.156663 45 H 9.215142 9.455433 2.733051 10.581858 10.800234 46 H 7.318094 6.531895 2.658273 8.558642 7.883010 47 H 11.211648 11.076509 4.641441 12.572325 12.453673 48 H 9.732425 8.730463 4.614407 10.943498 10.044833 21 22 23 24 25 21 C 0.000000 22 C 6.795523 0.000000 23 C 4.759462 8.801463 0.000000 24 C 7.892832 2.532438 9.735202 0.000000 25 C 2.086761 7.654953 5.202234 8.114561 0.000000 26 C 8.928890 3.020946 11.035036 1.398846 9.225134 27 C 8.111671 3.763391 9.680730 1.398511 7.993598 28 C 10.006816 4.400159 12.128949 2.417257 10.099889 29 C 9.282544 4.942874 10.905717 2.417825 8.984433 30 C 10.171318 5.203231 12.074933 2.792383 9.994063 31 C 11.424703 6.606838 13.338557 4.219354 11.104668 32 H 4.769885 4.222188 4.830407 5.676879 5.909431 33 H 3.238941 3.777918 6.087458 4.658469 3.881306 34 H 2.641722 4.411027 5.183126 5.939927 4.126212 35 H 6.314001 4.844771 5.702535 4.822030 6.489837 36 H 5.971710 5.789152 4.297469 6.341799 6.422127 37 H 6.864603 4.694283 5.910356 5.329338 7.508370 38 H 3.741832 5.585652 5.043327 5.590643 3.218387 39 H 4.661472 7.182513 3.363216 7.314731 4.205356 40 H 4.595134 8.502998 2.156245 9.956998 5.824341 41 H 5.628016 9.354660 2.136698 9.737736 5.267036 42 H 1.077160 6.826138 4.893360 8.237864 3.143083 43 H 7.510131 1.076271 9.768757 2.938563 8.436941 44 H 3.127586 8.501298 5.727815 8.723073 1.077050 45 H 9.036507 2.723970 11.283277 2.156108 9.552221 46 H 7.514489 4.023426 8.774538 2.139012 7.291361 47 H 10.850308 5.059418 13.118035 3.396965 11.002169 48 H 9.640585 5.880714 11.051960 3.397772 9.126243 26 27 28 29 30 26 C 0.000000 27 C 2.408958 0.000000 28 C 1.381174 2.782107 0.000000 29 C 2.782512 1.382086 2.421108 0.000000 30 C 2.404967 2.404566 1.398850 1.397652 0.000000 31 C 3.709150 3.709550 2.447233 2.447021 1.426971 32 H 6.797681 6.116838 8.058413 7.490897 8.365770 33 H 5.717145 4.990088 6.822420 6.223975 7.045284 34 H 6.942760 6.440979 8.176686 7.754198 8.539264 35 H 6.166418 4.579766 7.092149 5.759177 6.921769 36 H 7.644970 6.272252 8.685703 7.499952 8.626256 37 H 6.503741 5.473245 7.579041 6.711382 7.673359 38 H 6.896801 5.275437 7.758582 6.354152 7.525902 39 H 8.695433 6.912029 9.573923 7.981187 9.260359 40 H 11.125417 10.201990 12.353990 11.526068 12.542151 41 H 11.113505 9.377277 12.035074 10.445302 11.735155 42 H 9.208027 8.612767 10.365235 9.838854 10.656667 43 H 2.913347 4.305840 4.245588 5.304378 5.283123 44 H 9.837095 8.461090 10.610189 9.343241 10.387104 45 H 1.080755 3.393668 2.125980 3.863193 3.379229 46 H 3.382806 1.079735 3.861745 2.141748 3.387751 47 H 2.140504 3.862349 1.080257 3.399108 2.151588 48 H 3.862873 2.141820 3.399244 1.080375 2.150340 31 32 33 34 35 31 C 0.000000 32 H 9.762493 0.000000 33 H 8.363026 3.316907 0.000000 34 H 9.908580 2.562430 1.773241 0.000000 35 H 8.157126 3.051210 4.243692 4.686524 0.000000 36 H 9.895115 2.503428 4.718240 4.512599 1.770868 37 H 8.970965 2.478687 4.893436 4.823499 1.768368 38 H 8.697405 4.022187 2.543976 3.481116 3.452551 39 H 10.405277 4.280560 4.486865 4.648574 3.451406 40 H 13.894621 4.514683 6.118054 4.698358 6.454211 41 H 12.871319 5.768535 6.550564 6.199629 5.490586 42 H 11.956277 4.690130 3.631096 2.540512 6.708037 43 H 6.616543 5.156114 4.591412 5.169977 5.903369 44 H 11.409858 6.843432 4.768716 5.174258 7.097926 45 H 4.571113 6.832516 5.888491 6.923552 6.647386 46 H 4.585776 5.544049 4.532803 5.969124 3.700768 47 H 2.667250 8.936109 7.692906 8.997693 8.116243 48 H 2.667008 8.013732 6.732572 8.307569 5.960511 36 37 38 39 40 36 H 0.000000 37 H 1.767931 0.000000 38 H 3.935151 4.792029 0.000000 39 H 3.064058 4.611739 2.382136 0.000000 40 H 4.975515 6.179121 5.969672 4.938630 0.000000 41 H 4.440055 6.205275 4.708200 2.493967 4.285651 42 H 6.208075 6.991968 4.555318 5.332289 4.238423 43 H 6.831675 5.668773 6.559140 8.233209 9.341610 44 H 7.098846 8.262136 3.735480 4.560784 6.592606 45 H 7.975579 6.745304 7.396622 9.198298 11.166726 46 H 5.421276 4.831759 4.401283 5.902670 9.443152 47 H 9.677870 8.503671 8.773366 10.625621 13.256389 48 H 7.724218 7.096377 6.467915 7.959243 11.861276 41 42 43 44 45 41 H 0.000000 42 H 6.121008 0.000000 43 H 10.393071 7.471568 0.000000 44 H 5.461019 4.155651 9.286800 0.000000 45 H 11.555550 9.195720 2.253990 10.242027 0.000000 46 H 8.361518 8.076590 4.771978 7.730793 4.281285 47 H 13.082593 11.163493 4.695451 11.520739 2.449613 48 H 10.383526 10.283359 6.321710 9.374930 4.943532 46 47 48 46 H 0.000000 47 H 4.941998 0.000000 48 H 2.475042 4.290316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897737 0.0621461 0.0603533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9237325157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8839090334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000646 -0.001461 -0.001147 Rot= 1.000000 0.000315 -0.000028 0.000032 Ang= 0.04 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2281 2026. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1457 486. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55751971 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082620 -0.000023124 0.000204140 2 9 -0.000090026 0.000070516 0.000099231 3 9 0.000088071 0.000011830 0.000016600 4 8 -0.000052490 -0.000114439 0.000053196 5 7 0.000029986 -0.000181723 -0.000092719 6 7 -0.000160350 0.000002951 -0.000029851 7 7 0.000034305 0.000009125 0.000106441 8 7 -0.000092339 0.000032665 0.000060933 9 7 0.000078207 0.000031855 -0.000097630 10 6 0.000039135 0.000195290 -0.000065424 11 6 0.000006512 -0.000167431 0.000044868 12 6 0.000000379 0.000028133 0.000008399 13 6 0.000008900 -0.000052829 0.000202017 14 6 -0.000003745 0.000001636 0.000000721 15 6 0.000010744 0.000043155 -0.000199640 16 6 -0.000016160 0.000000579 -0.000149951 17 6 -0.000140660 0.000005451 -0.000178051 18 6 0.000088197 -0.000026591 0.000080226 19 6 0.000072553 0.000001964 0.000063285 20 6 0.000149595 0.000045188 -0.000004522 21 6 -0.000060588 0.000189284 0.000017418 22 6 -0.000042342 0.000008488 -0.000093723 23 6 -0.000172743 -0.000038059 0.000000929 24 6 -0.000024166 -0.000002015 0.000055883 25 6 0.000017488 -0.000038883 -0.000020437 26 6 -0.000000863 -0.000006930 0.000074923 27 6 0.000033623 0.000002649 -0.000115195 28 6 0.000096899 -0.000001966 0.000063094 29 6 -0.000069854 0.000013992 -0.000068637 30 6 -0.000007858 0.000019672 -0.000098916 31 6 -0.000123205 -0.000043246 0.000200213 32 1 0.000035084 0.000043629 -0.000072011 33 1 -0.000026347 0.000021455 0.000018082 34 1 0.000078421 -0.000000469 -0.000056989 35 1 0.000026277 0.000002299 -0.000040023 36 1 0.000042504 0.000002177 0.000020982 37 1 0.000002979 0.000015053 -0.000006965 38 1 0.000001452 -0.000014926 0.000021181 39 1 0.000004255 0.000020808 0.000015934 40 1 -0.000014107 -0.000007170 0.000008687 41 1 -0.000004815 -0.000004216 -0.000017965 42 1 0.000043120 -0.000089833 -0.000036929 43 1 0.000006528 -0.000031116 0.000012371 44 1 -0.000001033 -0.000012338 0.000014921 45 1 0.000011188 0.000025175 -0.000029805 46 1 0.000045857 0.000017747 0.000002585 47 1 -0.000015339 -0.000004080 0.000011456 48 1 -0.000015851 -0.000001378 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204140 RMS 0.000071481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198097 RMS 0.000046380 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= -1.38D-06 DEPred=-2.94D-06 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.09D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00369 0.00425 0.00543 0.00824 Eigenvalues --- 0.01025 0.01230 0.01321 0.01552 0.01689 Eigenvalues --- 0.01728 0.01754 0.01785 0.01839 0.02025 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02212 Eigenvalues --- 0.02224 0.02227 0.02237 0.02241 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02314 0.02319 Eigenvalues --- 0.02330 0.02346 0.02437 0.02522 0.02589 Eigenvalues --- 0.02608 0.02903 0.03911 0.03981 0.04866 Eigenvalues --- 0.05370 0.05529 0.05673 0.05749 0.05880 Eigenvalues --- 0.06019 0.06617 0.07693 0.09200 0.12685 Eigenvalues --- 0.15255 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16022 0.16118 0.16331 0.16822 Eigenvalues --- 0.17728 0.18491 0.19074 0.22009 0.22322 Eigenvalues --- 0.22370 0.22587 0.23283 0.23639 0.24090 Eigenvalues --- 0.24119 0.24358 0.24688 0.24910 0.24974 Eigenvalues --- 0.24996 0.25000 0.25059 0.25407 0.26018 Eigenvalues --- 0.27424 0.28213 0.28837 0.29816 0.29904 Eigenvalues --- 0.31498 0.32294 0.32885 0.33397 0.34863 Eigenvalues --- 0.34956 0.34973 0.35034 0.35292 0.35606 Eigenvalues --- 0.35831 0.35924 0.35938 0.36013 0.36057 Eigenvalues --- 0.36094 0.36152 0.36196 0.36345 0.36466 Eigenvalues --- 0.36509 0.39827 0.41489 0.42142 0.42883 Eigenvalues --- 0.43471 0.43985 0.45862 0.46332 0.46534 Eigenvalues --- 0.47318 0.47679 0.47958 0.48041 0.48411 Eigenvalues --- 0.48701 0.48841 0.49308 0.50579 0.52720 Eigenvalues --- 0.53370 0.54125 0.55595 0.57206 0.61099 Eigenvalues --- 0.63627 0.65649 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.91698591D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.28098 1.17297 -0.02329 -0.15529 -0.07340 RFO-DIIS coefs: -0.11232 0.00292 -0.09258 Iteration 1 RMS(Cart)= 0.00309326 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29413 0.00018 -0.00042 0.00052 0.00010 3.29422 R2 3.23298 -0.00005 0.00017 -0.00016 0.00001 3.23299 R3 2.55521 0.00006 -0.00003 0.00002 -0.00000 2.55520 R4 2.53232 -0.00009 0.00006 -0.00010 -0.00003 2.53229 R5 2.65734 -0.00013 0.00030 -0.00035 -0.00004 2.65730 R6 1.83618 -0.00002 0.00014 -0.00014 0.00000 1.83618 R7 2.55166 -0.00009 0.00035 -0.00037 -0.00002 2.55164 R8 2.73089 -0.00005 0.00041 -0.00044 -0.00003 2.73086 R9 2.53032 0.00007 -0.00024 0.00026 0.00002 2.53034 R10 2.44728 -0.00005 -0.00000 -0.00002 -0.00003 2.44725 R11 2.59919 0.00011 -0.00021 0.00024 0.00003 2.59921 R12 2.49509 0.00003 -0.00002 0.00002 -0.00000 2.49509 R13 2.49593 -0.00001 0.00016 -0.00018 -0.00001 2.49591 R14 2.55469 0.00005 -0.00021 0.00022 0.00001 2.55470 R15 2.19098 0.00012 -0.00011 0.00012 0.00001 2.19099 R16 2.93532 0.00012 -0.00006 0.00015 0.00010 2.93541 R17 2.91682 -0.00003 0.00044 -0.00046 -0.00002 2.91680 R18 2.88433 0.00009 -0.00035 0.00043 0.00008 2.88440 R19 2.88385 0.00000 -0.00005 0.00008 0.00003 2.88388 R20 2.83475 -0.00001 0.00006 -0.00004 0.00002 2.83477 R21 2.06083 -0.00009 0.00010 -0.00012 -0.00002 2.06081 R22 2.05707 -0.00002 0.00004 -0.00004 0.00000 2.05707 R23 2.05156 -0.00008 0.00008 -0.00011 -0.00003 2.05153 R24 2.62683 0.00004 0.00019 -0.00017 0.00003 2.62686 R25 2.63039 0.00016 -0.00047 0.00050 0.00003 2.63042 R26 2.05398 0.00004 -0.00016 0.00015 -0.00001 2.05397 R27 2.05747 -0.00005 0.00017 -0.00020 -0.00003 2.05744 R28 2.05693 -0.00001 0.00007 -0.00008 -0.00001 2.05692 R29 2.60843 -0.00003 0.00010 -0.00012 -0.00002 2.60841 R30 2.62344 -0.00010 0.00013 -0.00013 -0.00001 2.62344 R31 2.04023 -0.00000 0.00011 -0.00011 -0.00000 2.04022 R32 2.58624 -0.00005 0.00007 -0.00008 -0.00001 2.58623 R33 2.77126 0.00001 -0.00004 0.00008 0.00004 2.77129 R34 2.61407 0.00003 -0.00010 0.00013 0.00004 2.61411 R35 2.03873 0.00002 -0.00006 0.00007 0.00001 2.03874 R36 2.61154 0.00007 -0.00018 0.00018 -0.00000 2.61154 R37 2.04007 0.00002 -0.00007 0.00008 0.00001 2.04008 R38 2.03554 -0.00001 0.00011 -0.00012 -0.00000 2.03553 R39 2.03386 0.00001 -0.00007 0.00008 0.00001 2.03386 R40 2.64344 0.00005 -0.00014 0.00016 0.00002 2.64346 R41 2.64280 0.00011 -0.00040 0.00046 0.00007 2.64287 R42 2.03533 -0.00001 0.00010 -0.00010 -0.00000 2.03533 R43 2.61004 -0.00000 0.00005 -0.00008 -0.00003 2.61001 R44 2.04233 -0.00003 0.00011 -0.00012 -0.00001 2.04232 R45 2.61176 -0.00005 0.00020 -0.00023 -0.00003 2.61173 R46 2.04040 -0.00004 0.00014 -0.00018 -0.00003 2.04037 R47 2.64344 0.00006 -0.00026 0.00030 0.00004 2.64349 R48 2.04139 -0.00001 0.00001 -0.00000 0.00001 2.04140 R49 2.64118 0.00006 -0.00016 0.00017 0.00001 2.64119 R50 2.04161 0.00000 -0.00002 0.00004 0.00001 2.04163 R51 2.69659 -0.00009 0.00029 -0.00033 -0.00004 2.69655 A1 1.56023 -0.00003 0.00013 -0.00014 -0.00000 1.56023 A2 1.86515 -0.00003 0.00108 -0.00114 -0.00006 1.86509 A3 2.09321 0.00006 0.00050 -0.00046 0.00004 2.09326 A4 1.91259 -0.00003 -0.00035 0.00037 0.00002 1.91261 A5 2.26813 -0.00003 -0.00016 0.00014 -0.00001 2.26812 A6 1.95373 -0.00002 0.00016 -0.00012 0.00004 1.95377 A7 1.79024 0.00001 0.00081 -0.00081 -0.00000 1.79024 A8 1.79171 -0.00009 0.00089 -0.00087 0.00002 1.79173 A9 1.87190 -0.00008 0.00005 -0.00018 -0.00013 1.87178 A10 1.89696 0.00009 0.00050 -0.00045 0.00005 1.89701 A11 1.92986 -0.00003 -0.00095 0.00101 0.00006 1.92992 A12 1.92169 -0.00002 0.00027 -0.00018 0.00009 1.92179 A13 1.91225 0.00010 0.00014 -0.00006 0.00008 1.91233 A14 1.93027 -0.00005 0.00000 -0.00015 -0.00015 1.93012 A15 1.93824 0.00003 -0.00026 0.00020 -0.00006 1.93818 A16 1.94790 -0.00001 0.00021 -0.00024 -0.00002 1.94788 A17 1.85467 -0.00001 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1.92611 0.00007 -0.00029 0.00027 -0.00003 1.92609 A55 2.14201 -0.00012 0.00042 -0.00041 0.00001 2.14202 A56 2.21504 0.00006 -0.00012 0.00014 0.00002 2.21506 A57 1.92378 0.00005 -0.00019 0.00020 0.00002 1.92379 A58 2.10830 -0.00004 0.00014 -0.00017 -0.00002 2.10827 A59 2.25111 -0.00002 0.00004 -0.00003 0.00001 2.25112 A60 2.06720 0.00002 -0.00004 0.00003 -0.00000 2.06720 A61 2.08337 0.00000 0.00002 -0.00000 0.00002 2.08339 A62 2.13262 -0.00002 0.00001 -0.00003 -0.00002 2.13260 A63 2.12468 -0.00007 0.00040 -0.00045 -0.00006 2.12463 A64 2.08343 0.00006 -0.00024 0.00030 0.00006 2.08349 A65 2.07508 0.00001 -0.00016 0.00015 -0.00000 2.07507 A66 2.00390 0.00004 -0.00104 0.00103 -0.00001 2.00388 A67 2.12311 -0.00002 0.00057 -0.00059 -0.00002 2.12309 A68 2.15617 -0.00002 0.00047 -0.00044 0.00003 2.15620 A69 2.10840 -0.00000 0.00011 -0.00010 0.00000 2.10840 A70 2.09906 0.00002 -0.00013 0.00016 0.00003 2.09909 A71 2.07570 -0.00001 0.00002 -0.00006 -0.00004 2.07567 A72 2.10850 0.00000 -0.00005 0.00006 0.00000 2.10850 A73 2.07300 0.00002 -0.00025 0.00028 0.00004 2.07303 A74 2.10169 -0.00003 0.00030 -0.00034 -0.00004 2.10165 A75 2.09063 -0.00004 0.00020 -0.00022 -0.00001 2.09062 A76 2.10026 -0.00000 0.00016 -0.00017 -0.00001 2.10025 A77 2.09229 0.00004 -0.00036 0.00039 0.00003 2.09231 A78 2.09042 -0.00004 0.00033 -0.00035 -0.00001 2.09040 A79 2.10092 0.00000 0.00001 -0.00003 -0.00001 2.10091 A80 2.09185 0.00004 -0.00035 0.00038 0.00003 2.09187 A81 2.09334 0.00006 -0.00043 0.00046 0.00003 2.09337 A82 2.09434 -0.00007 0.00023 -0.00028 -0.00005 2.09429 A83 2.09550 0.00001 0.00021 -0.00018 0.00002 2.09552 A84 3.14026 0.00012 0.00051 0.00144 0.00195 3.14221 A85 3.14162 0.00002 0.00053 -0.00050 0.00003 3.14165 D1 0.00557 0.00000 0.00013 -0.00008 0.00004 0.00562 D2 -3.12999 -0.00000 0.00113 -0.00118 -0.00004 -3.13003 D3 -0.00514 0.00000 0.00034 -0.00037 -0.00003 -0.00517 D4 3.13440 0.00001 -0.00042 0.00064 0.00022 3.13462 D5 -2.88576 0.00003 -0.00117 0.00096 -0.00022 -2.88597 D6 -0.80858 0.00000 -0.00056 0.00041 -0.00015 -0.80874 D7 1.31330 -0.00002 -0.00083 0.00056 -0.00027 1.31303 D8 3.02516 -0.00001 -0.00079 0.00105 0.00026 3.02542 D9 0.01522 -0.00002 -0.00071 0.00061 -0.00010 0.01513 D10 -1.00938 -0.00007 0.00113 -0.00097 0.00016 -1.00923 D11 1.06612 -0.00000 0.00139 -0.00095 0.00044 1.06656 D12 3.13409 -0.00003 0.00116 -0.00077 0.00039 3.13448 D13 1.97016 -0.00005 0.00104 -0.00044 0.00060 1.97076 D14 -2.23752 0.00002 0.00130 -0.00042 0.00088 -2.23664 D15 -0.16955 -0.00000 0.00106 -0.00023 0.00083 -0.16872 D16 -0.02164 0.00002 0.00069 -0.00057 0.00012 -0.02152 D17 3.12745 -0.00002 0.00049 -0.00045 0.00004 3.12749 D18 -3.01428 -0.00001 0.00071 -0.00100 -0.00029 -3.01457 D19 0.13481 -0.00004 0.00051 -0.00088 -0.00036 0.13445 D20 -0.00430 -0.00000 -0.00056 0.00051 -0.00005 -0.00435 D21 3.13101 0.00000 -0.00161 0.00165 0.00004 3.13105 D22 0.00018 0.00000 0.00084 -0.00082 0.00002 0.00021 D23 -3.13769 0.00001 0.00025 -0.00039 -0.00015 -3.13784 D24 -0.00433 0.00002 0.00054 -0.00049 0.00005 -0.00429 D25 3.13204 0.00001 -0.00006 0.00013 0.00007 3.13212 D26 0.01753 -0.00001 -0.00031 0.00023 -0.00008 0.01745 D27 -3.13195 0.00003 -0.00011 0.00010 -0.00000 -3.13195 D28 -0.00807 -0.00000 -0.00016 0.00018 0.00002 -0.00805 D29 3.13885 0.00000 0.00045 -0.00046 -0.00001 3.13884 D30 -0.92531 0.00006 0.00023 -0.00056 -0.00034 -0.92564 D31 1.22860 0.00003 0.00063 -0.00106 -0.00043 1.22817 D32 -3.00482 0.00003 0.00043 -0.00076 -0.00033 -3.00514 D33 -2.98648 0.00002 -0.00054 0.00017 -0.00037 -2.98685 D34 -0.83257 -0.00002 -0.00014 -0.00032 -0.00046 -0.83303 D35 1.21720 -0.00001 -0.00034 -0.00003 -0.00036 1.21684 D36 1.17008 0.00003 -0.00080 0.00051 -0.00029 1.16979 D37 -2.95919 -0.00000 -0.00040 0.00002 -0.00039 -2.95958 D38 -0.90943 0.00000 -0.00060 0.00031 -0.00028 -0.90971 D39 1.28544 0.00007 0.00003 0.00086 0.00089 1.28633 D40 -0.79707 0.00003 -0.00047 0.00121 0.00074 -0.79634 D41 -2.90151 0.00005 -0.00005 0.00075 0.00070 -2.90081 D42 -2.95209 0.00001 0.00054 0.00028 0.00082 -2.95127 D43 1.24858 -0.00003 0.00003 0.00063 0.00066 1.24925 D44 -0.85586 -0.00001 0.00046 0.00018 0.00063 -0.85522 D45 -0.83620 0.00008 0.00089 -0.00001 0.00088 -0.83532 D46 -2.91871 0.00004 0.00038 0.00035 0.00073 -2.91799 D47 1.26003 0.00006 0.00081 -0.00011 0.00069 1.26073 D48 -3.04261 0.00004 -0.00005 0.00073 0.00068 -3.04193 D49 0.09822 0.00001 -0.00050 0.00096 0.00045 0.09868 D50 1.18097 0.00010 0.00037 0.00038 0.00075 1.18172 D51 -1.96138 0.00007 -0.00008 0.00061 0.00053 -1.96086 D52 -0.94051 0.00009 -0.00006 0.00074 0.00068 -0.93983 D53 2.20033 0.00007 -0.00051 0.00096 0.00046 2.20078 D54 1.12664 -0.00001 -0.00026 0.00013 -0.00013 1.12651 D55 -0.97241 -0.00002 -0.00009 -0.00009 -0.00018 -0.97259 D56 -3.06697 -0.00001 -0.00032 0.00017 -0.00015 -3.06712 D57 -1.04116 0.00001 -0.00059 0.00055 -0.00004 -1.04120 D58 -3.14021 0.00000 -0.00041 0.00032 -0.00009 -3.14030 D59 1.04841 0.00001 -0.00065 0.00059 -0.00006 1.04835 D60 -3.11248 0.00000 0.00013 -0.00021 -0.00008 -3.11256 D61 1.07166 -0.00000 0.00030 -0.00044 -0.00013 1.07153 D62 -1.02291 0.00000 0.00007 -0.00017 -0.00010 -1.02300 D63 1.84503 0.00001 -0.00311 0.00115 -0.00196 1.84307 D64 -1.28984 0.00000 -0.00198 -0.00007 -0.00205 -1.29190 D65 -2.27593 0.00001 -0.00306 0.00098 -0.00207 -2.27801 D66 0.87238 0.00001 -0.00193 -0.00024 -0.00217 0.87021 D67 -0.18690 0.00001 -0.00365 0.00157 -0.00208 -0.18898 D68 2.96141 0.00001 -0.00252 0.00035 -0.00217 2.95924 D69 0.00418 0.00006 -0.00047 0.00052 0.00005 0.00423 D70 3.13801 -0.00000 -0.00020 0.00007 -0.00013 3.13789 D71 -3.13669 0.00008 -0.00004 0.00030 0.00026 -3.13642 D72 -0.00286 0.00002 0.00023 -0.00014 0.00009 -0.00277 D73 -3.13972 -0.00001 0.00039 -0.00030 0.00009 -3.13963 D74 0.00882 0.00000 0.00050 -0.00040 0.00010 0.00892 D75 0.00115 -0.00003 -0.00003 -0.00009 -0.00012 0.00104 D76 -3.13349 -0.00002 0.00008 -0.00018 -0.00011 -3.13360 D77 3.13634 -0.00006 -0.00003 -0.00016 -0.00018 3.13616 D78 -0.00235 -0.00005 0.00006 -0.00022 -0.00015 -0.00250 D79 0.00239 -0.00000 -0.00030 0.00029 -0.00001 0.00238 D80 -3.13629 0.00001 -0.00021 0.00022 0.00002 -3.13627 D81 0.00085 0.00001 -0.00009 0.00016 0.00007 0.00092 D82 -3.14098 0.00001 -0.00020 0.00022 0.00001 -3.14097 D83 3.13536 0.00001 -0.00020 0.00026 0.00006 3.13542 D84 -0.00647 0.00001 -0.00031 0.00032 0.00000 -0.00647 D85 0.00399 -0.00000 -0.00073 0.00074 0.00001 0.00400 D86 -3.13534 -0.00001 0.00011 -0.00037 -0.00026 -3.13560 D87 3.14154 -0.00001 -0.00008 0.00028 0.00020 -3.14145 D88 0.00220 -0.00002 0.00076 -0.00083 -0.00007 0.00213 D89 -3.03683 -0.00004 0.00028 -0.00229 -0.00201 -3.03884 D90 0.10448 -0.00004 0.00033 -0.00231 -0.00198 0.10250 D91 0.10897 -0.00003 -0.00040 -0.00181 -0.00221 0.10676 D92 -3.03291 -0.00003 -0.00034 -0.00184 -0.00218 -3.03509 D93 -3.14121 -0.00000 0.00018 -0.00016 0.00002 -3.14119 D94 -0.00018 -0.00002 0.00016 -0.00021 -0.00005 -0.00023 D95 -0.00255 -0.00001 0.00009 -0.00010 -0.00001 -0.00256 D96 3.13848 -0.00003 0.00007 -0.00014 -0.00007 3.13841 D97 3.13966 -0.00000 0.00001 -0.00005 -0.00005 3.13961 D98 -0.00137 0.00001 0.00002 -0.00001 0.00002 -0.00135 D99 -0.00170 -0.00001 0.00012 -0.00011 0.00001 -0.00169 D100 3.14046 0.00001 0.00013 -0.00006 0.00007 3.14053 D101 -3.13819 0.00000 -0.00001 -0.00007 -0.00008 -3.13827 D102 0.01135 -0.00001 0.00009 -0.00033 -0.00025 0.01110 D103 0.00369 -0.00000 -0.00006 -0.00005 -0.00011 0.00358 D104 -3.12996 -0.00001 0.00003 -0.00031 -0.00028 -3.13023 D105 3.13925 -0.00000 -0.00003 0.00011 0.00007 3.13932 D106 -0.00064 0.00000 -0.00006 0.00012 0.00006 -0.00058 D107 -0.00262 0.00000 0.00002 0.00008 0.00010 -0.00252 D108 3.14068 0.00000 -0.00000 0.00009 0.00009 3.14076 D109 -0.00238 0.00000 0.00006 -0.00002 0.00004 -0.00234 D110 -3.13988 -0.00000 0.00002 -0.00005 -0.00004 -3.13992 D111 3.13137 0.00001 -0.00003 0.00024 0.00021 3.13158 D112 -0.00613 0.00001 -0.00008 0.00021 0.00013 -0.00600 D113 0.00027 -0.00000 0.00002 -0.00005 -0.00003 0.00024 D114 -3.14031 -0.00000 0.00006 -0.00011 -0.00005 -3.14036 D115 3.14013 -0.00000 0.00004 -0.00006 -0.00002 3.14011 D116 -0.00045 -0.00000 0.00008 -0.00011 -0.00004 -0.00049 D117 -0.00003 -0.00000 -0.00002 0.00005 0.00003 -0.00001 D118 -3.13969 -0.00000 -0.00007 0.00006 -0.00000 -3.13969 D119 3.13749 0.00000 0.00002 0.00008 0.00011 3.13760 D120 -0.00216 0.00000 -0.00002 0.00010 0.00008 -0.00209 D121 0.00108 0.00000 -0.00002 -0.00001 -0.00003 0.00105 D122 3.14073 0.00000 0.00003 -0.00003 -0.00000 3.14073 D123 -3.14152 0.00000 -0.00005 0.00004 -0.00001 -3.14153 D124 -0.00186 0.00000 -0.00001 0.00002 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000198 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.017462 0.000006 NO RMS Displacement 0.003093 0.000004 NO Predicted change in Energy=-9.377881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745933 -1.555440 2.607762 2 9 0 -3.557217 -0.958281 1.730328 3 9 0 -6.920807 -0.958479 -1.514646 4 8 0 -0.779541 0.318041 -1.207719 5 7 0 -2.189810 1.987269 0.809750 6 7 0 1.565451 -1.043517 0.239922 7 7 0 -1.979623 2.726130 -0.300713 8 7 0 -3.805410 3.456087 0.795998 9 7 0 8.659394 0.765589 -1.753995 10 6 0 -1.502806 -0.183659 -0.111117 11 6 0 -0.862485 -1.543959 0.279375 12 6 0 -1.382369 0.815095 1.059518 13 6 0 -2.966893 -0.396771 -0.486363 14 6 0 -0.772578 -2.473945 -0.927264 15 6 0 0.493484 -1.359973 0.894022 16 6 0 -3.928642 -0.775522 0.443097 17 6 0 -3.404243 -0.216186 -1.795434 18 6 0 2.658255 -0.931218 1.067581 19 6 0 -5.259354 -0.971062 0.132894 20 6 0 -4.730870 -0.401895 -2.159916 21 6 0 -3.287272 2.425524 1.439374 22 6 0 2.398864 -1.171832 2.389629 23 6 0 -5.635024 -0.776289 -1.184122 24 6 0 3.954761 -0.572644 0.483511 25 6 0 -2.973577 3.594321 -0.260670 26 6 0 5.127194 -0.560142 1.246431 27 6 0 4.026598 -0.233741 -0.871449 28 6 0 6.337616 -0.215550 0.677455 29 6 0 5.232469 0.111521 -1.451779 30 6 0 6.396687 0.123052 -0.678533 31 6 0 7.645241 0.477528 -1.271533 32 1 0 -1.516264 -1.984229 1.033029 33 1 0 -0.339770 1.115417 1.147538 34 1 0 -1.711012 0.380889 1.998682 35 1 0 -0.098402 -2.051684 -1.667915 36 1 0 -1.753704 -2.610685 -1.379001 37 1 0 -0.392354 -3.447214 -0.622390 38 1 0 -1.020491 1.254878 -1.299443 39 1 0 -2.675384 0.070793 -2.538420 40 1 0 -5.971399 -1.260549 0.889942 41 1 0 -5.063242 -0.260673 -3.177288 42 1 0 -3.657227 1.976243 2.345767 43 1 0 3.073243 -1.143516 3.227947 44 1 0 -3.093819 4.350919 -1.017727 45 1 0 5.099018 -0.828379 2.292987 46 1 0 3.120629 -0.244763 -1.458719 47 1 0 7.238658 -0.209903 1.273318 48 1 0 5.279693 0.373218 -2.498923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432109 0.000000 3 F 8.725223 4.673713 0.000000 4 O 4.516071 4.239882 6.280036 0.000000 5 N 4.939860 3.375430 6.038425 2.974115 0.000000 6 N 2.557409 5.335757 8.666160 3.073840 4.859254 7 N 5.849762 4.493196 6.282140 2.839321 1.350267 8 N 7.008039 4.518984 5.876493 4.797718 2.183525 9 N 9.329253 12.820212 15.677129 9.465317 11.214746 10 C 3.785619 2.865583 5.650220 1.406183 2.456196 11 C 2.829934 3.116066 6.345437 2.384401 3.809548 12 C 3.542056 2.885275 6.359731 2.398087 1.445108 13 C 4.970030 2.361672 4.123872 2.411601 2.822661 14 C 3.955494 4.136937 6.359432 2.806045 4.992813 15 C 1.743228 4.155592 7.806061 2.975507 4.290827 16 C 5.210154 1.352155 3.580403 3.719933 3.284963 17 C 6.197233 3.606259 3.605005 2.742238 3.621746 18 C 2.533532 6.250765 9.921042 4.307677 5.664607 19 C 6.521499 2.334359 2.339866 4.850541 4.316475 20 C 7.352332 4.101345 2.349890 4.127710 4.580830 21 C 5.786186 3.407002 5.777567 4.211567 1.338998 22 C 1.710824 5.996264 10.106688 5.026220 5.790670 23 C 7.463383 3.583912 1.340029 4.977332 4.845852 24 C 3.971763 7.624505 11.064333 5.105604 6.664483 25 C 6.970128 5.003088 6.154760 4.055206 2.083916 26 C 4.694602 8.706990 12.366752 6.456282 7.760061 27 C 4.961306 8.050369 10.990206 4.849383 6.811977 28 C 6.065336 9.978372 13.458939 7.381905 8.808343 29 C 6.275957 9.408978 12.200450 6.020505 7.982679 30 C 6.748932 10.298159 13.387473 7.198354 8.911690 31 C 8.172046 11.686222 14.638681 8.426534 10.165593 32 H 2.789477 2.388364 6.062334 3.296082 4.034391 33 H 3.231792 3.871929 7.395831 2.525162 2.072890 34 H 3.186993 2.296489 6.424901 3.339550 2.055058 35 H 4.386407 4.970612 6.911136 2.508252 5.179377 36 H 4.822449 3.956138 5.426522 3.091240 5.110968 37 H 3.912594 4.663307 7.043481 3.830101 5.900464 38 H 5.126830 4.529080 6.305473 0.971665 2.520397 39 H 6.390089 4.478709 4.486773 2.329403 3.888303 40 H 6.939771 2.574080 2.602819 5.817862 4.985496 41 H 8.299984 5.180682 2.588795 4.750180 5.404288 42 H 5.650597 3.000032 5.845197 4.863946 2.124331 43 H 2.443498 6.800013 11.063791 6.054356 6.584012 44 H 7.922938 5.996178 6.563724 4.653610 3.121498 45 H 4.424596 8.675475 12.609171 6.937339 7.953293 46 H 4.888080 7.434565 10.066924 3.948553 6.191016 47 H 6.763630 10.831429 14.450729 8.409863 9.692186 48 H 7.095980 9.886882 12.312369 6.195528 8.327421 6 7 8 9 10 6 N 0.000000 7 N 5.202890 0.000000 8 N 7.028642 2.251469 0.000000 9 N 7.587661 10.915330 13.004330 0.000000 10 C 3.205743 2.954686 4.401431 10.337815 0.000000 11 C 2.479289 4.451758 5.824789 10.006737 1.553355 12 C 3.579918 2.420536 3.593802 10.428581 1.543502 13 C 4.635506 3.280500 4.146333 11.752810 1.526361 14 C 2.979066 5.374969 6.879897 10.007006 2.538649 15 C 1.295031 4.923402 6.456357 8.843760 2.525706 16 C 5.504377 4.075965 4.248086 12.870932 2.557760 17 C 5.433692 3.594573 4.512433 12.103592 2.540363 18 C 1.375445 6.062865 7.816724 6.845007 4.388918 19 C 6.826029 4.961238 4.706730 14.153016 3.845933 20 C 6.768646 4.561857 4.947517 13.447192 3.829570 21 C 6.084558 2.197319 1.320780 12.477012 3.520820 22 C 2.309172 6.450053 7.902551 7.753545 4.738485 23 C 7.344805 5.138999 5.018105 14.388625 4.310195 24 C 2.447418 6.834751 8.749204 5.378743 5.503628 25 C 6.508679 1.320342 1.351889 12.064732 4.056928 26 C 3.732656 7.981233 9.804306 4.820431 6.778022 27 C 2.819242 6.720212 8.816777 4.820825 5.581659 28 C 4.863180 8.876190 10.787769 3.502176 7.880043 29 C 4.200355 7.757280 9.895549 3.501850 6.873749 30 C 5.054233 8.779597 10.833566 2.586372 7.925781 31 C 6.446853 9.931601 12.010992 1.159420 9.245025 32 H 3.318272 4.917423 5.907065 10.902891 2.133378 33 H 3.019044 2.716789 4.196782 9.461831 2.150456 34 H 3.982132 3.295379 3.910217 11.035212 2.193927 35 H 2.724821 5.313731 7.081548 9.200187 2.808111 36 H 4.011699 5.449342 6.763567 10.953194 2.749716 37 H 3.217818 6.382247 7.830476 10.048005 3.485010 38 H 3.786734 2.020391 4.122133 9.702896 1.927209 39 H 5.190911 3.541501 4.884211 11.383113 2.707672 40 H 7.567942 5.765895 5.191049 15.005191 4.704268 41 H 7.498650 5.167629 5.584215 13.834368 4.699366 42 H 6.389828 3.221885 2.147948 13.037365 3.917012 43 H 3.348392 7.277159 8.624766 7.724605 5.745511 44 H 7.238123 2.096541 2.143988 12.309943 4.890364 45 H 4.092365 8.334804 9.994322 5.620950 7.055456 46 H 2.437615 6.014960 8.170071 5.637901 4.816213 47 H 5.826499 9.801763 11.646406 3.483490 8.850454 48 H 4.827422 7.941409 10.143948 3.482995 7.212074 11 12 13 14 15 11 C 0.000000 12 C 2.538510 0.000000 13 C 2.516134 2.523704 0.000000 14 C 1.526085 3.890620 3.053532 0.000000 15 C 1.500098 2.877001 3.848043 2.482122 0.000000 16 C 3.165220 3.064889 1.390075 3.837091 4.483315 17 C 3.539540 3.647227 1.391960 3.574472 4.871724 18 C 3.659553 4.401853 5.860262 4.257937 2.213637 19 C 4.436454 4.368066 2.443085 4.849098 5.815988 20 C 4.713688 4.801903 2.431547 4.634749 6.126853 21 C 4.793953 2.523178 3.431684 5.994118 5.377873 22 C 3.902313 4.473789 6.137051 4.770254 2.429549 23 C 5.050572 5.064731 2.783851 5.156684 6.497537 24 C 4.918432 5.544597 6.991486 5.287056 3.573352 25 C 5.581243 3.463948 3.997474 6.489421 6.156204 26 C 6.146491 6.655871 8.279101 6.572283 4.715421 27 C 5.190780 5.838288 7.005982 5.296576 4.107089 28 C 7.332434 7.797843 9.378763 7.630880 5.959067 29 C 6.548738 7.110394 8.271634 6.558990 5.488721 30 C 7.509466 8.000840 9.379966 7.629195 6.286500 31 C 8.881054 9.329817 10.676998 8.926892 7.695042 32 H 1.090532 2.802649 2.633040 2.153053 2.109054 33 H 2.845912 1.088555 3.443562 4.168410 2.624145 34 H 2.716809 1.085620 2.890924 4.194269 3.018390 35 H 2.152567 4.160033 3.516112 1.086914 2.718881 36 H 2.163883 4.221401 2.677694 1.088748 3.432313 37 H 2.157912 4.687880 3.993990 1.088473 2.727781 38 H 3.217315 2.426739 2.679091 3.755542 3.733745 39 H 3.719408 3.895000 2.124743 3.562609 4.885742 40 H 5.153069 5.039470 3.415755 5.639353 6.465649 41 H 5.589428 5.714598 3.413836 5.326441 6.975760 42 H 4.946957 2.859665 3.758819 6.232022 5.519629 43 H 4.934003 5.328294 7.130005 5.816026 3.485573 44 H 6.435131 4.443654 4.779019 7.209376 7.009837 45 H 6.332946 6.799325 8.542248 6.895908 4.842586 46 H 4.535865 5.267048 6.166563 4.517605 3.698780 47 H 8.270196 8.684379 10.357832 8.610944 6.853021 48 H 7.008627 7.565766 8.523465 6.870694 6.117501 16 17 18 19 20 16 C 0.000000 17 C 2.366193 0.000000 18 C 6.618265 6.742552 0.000000 19 C 1.380311 2.780237 7.972689 0.000000 20 C 2.749335 1.388263 8.080600 2.420790 0.000000 21 C 3.413300 4.178073 6.837780 4.139178 4.799287 22 C 6.631996 7.218314 1.368572 7.986330 8.492601 23 C 2.357877 2.379874 8.594920 1.383328 1.381969 24 C 7.886116 7.712042 1.466506 9.229387 9.080586 25 C 4.528019 4.130489 7.345902 5.120780 4.760772 26 C 9.093949 9.064032 2.503067 10.454148 10.431188 27 C 8.081299 7.488087 2.473595 9.369165 8.853342 28 C 10.284189 10.050821 3.768564 11.634305 11.427895 29 C 9.396986 8.649757 3.749807 10.665905 10.001659 30 C 10.424869 9.870196 4.258670 11.735365 11.237997 31 C 11.767109 11.083628 5.685600 13.061371 12.439081 32 H 2.761984 3.832837 4.305420 3.980888 4.799205 33 H 4.117267 4.452555 3.630876 5.439228 5.702916 34 H 2.945338 4.197481 4.656078 4.230801 5.198676 35 H 4.555842 3.783371 4.041972 5.571901 4.942027 36 H 3.379085 2.937910 5.317120 4.154969 3.788416 37 H 4.558348 4.570235 4.300286 5.512665 5.519119 38 H 3.951748 2.844699 4.890295 4.997436 4.153579 39 H 3.343104 1.079639 6.515748 3.859829 2.142830 40 H 2.146574 3.859045 8.637763 1.078857 3.402622 41 H 3.828782 2.159578 8.836858 3.391226 1.079565 42 H 3.356490 4.692578 7.069116 4.018734 5.206671 43 H 7.544349 8.249371 2.210083 8.890516 9.512268 44 H 5.395492 4.643237 8.083059 5.859775 5.154976 45 H 9.215396 9.454915 2.733042 10.582166 10.799858 46 H 7.320575 6.533617 2.658421 8.560657 7.884313 47 H 11.212394 11.076490 4.641413 12.572997 12.453657 48 H 9.734912 8.732299 4.614481 10.945550 10.046248 21 22 23 24 25 21 C 0.000000 22 C 6.795299 0.000000 23 C 4.758811 8.801790 0.000000 24 C 7.896184 2.532415 9.735833 0.000000 25 C 2.086777 7.655286 5.199836 8.119067 0.000000 26 C 8.930547 3.020737 11.035382 1.398858 9.227860 27 C 8.118145 3.763530 9.681893 1.398546 8.001846 28 C 10.009708 4.399975 12.129469 2.417257 10.104133 29 C 9.289745 4.942947 10.906982 2.417843 8.993766 30 C 10.176736 5.203165 12.075864 2.792372 10.001307 31 C 11.430816 6.606736 13.339608 4.219323 11.112854 32 H 4.769435 4.222391 4.831052 5.676853 5.909114 33 H 3.238721 3.778149 6.087274 4.661918 3.881360 34 H 2.641582 4.410766 5.183356 5.941880 4.126123 35 H 6.314232 4.845011 5.702181 4.821236 6.490326 36 H 5.971471 5.789360 4.297398 6.341067 6.421903 37 H 6.864435 4.694733 5.910581 5.327624 7.508446 38 H 3.742971 5.584815 5.043100 5.592127 3.219719 39 H 4.662832 7.181767 3.363203 7.314704 4.206222 40 H 4.592771 8.504013 2.156247 9.958265 5.820705 41 H 5.628791 9.354346 2.136704 9.737718 5.266340 42 H 1.077158 6.825579 4.893693 8.240581 3.143099 43 H 7.509540 1.076275 9.769090 2.938520 8.436917 44 H 3.127605 8.501789 5.724830 8.727982 1.077049 45 H 9.035840 2.723625 11.283291 2.156138 9.552393 46 H 7.522670 4.023702 8.776068 2.139051 7.301590 47 H 10.852108 5.059156 13.118365 3.396963 11.005225 48 H 9.649613 5.880841 11.053557 3.397795 9.137928 26 27 28 29 30 26 C 0.000000 27 C 2.408997 0.000000 28 C 1.381158 2.782129 0.000000 29 C 2.782544 1.382069 2.421149 0.000000 30 C 2.404963 2.404546 1.398872 1.397657 0.000000 31 C 3.709105 3.709522 2.447201 2.447022 1.426952 32 H 6.797728 6.116745 8.058418 7.490784 8.365696 33 H 5.718827 4.996169 6.824949 6.230097 7.049764 34 H 6.943521 6.444810 8.178128 7.758232 8.542173 35 H 6.166439 4.577652 7.091860 5.757114 6.920587 36 H 7.644893 6.270515 8.685341 7.498154 8.625129 37 H 6.503314 5.469514 7.577978 6.707542 7.670791 38 H 6.897086 5.279419 7.759640 6.358457 7.528683 39 H 8.695022 6.912893 9.573819 7.982267 9.260906 40 H 11.126385 10.203763 12.355122 11.527918 12.543684 41 H 11.113234 9.377782 12.034976 10.445936 11.735458 42 H 9.209118 8.618333 10.367454 9.845062 10.661233 43 H 2.912980 4.305999 4.245264 5.304452 5.282997 44 H 9.840223 8.469996 10.615001 9.353501 10.395172 45 H 1.080752 3.393720 2.125942 3.863223 3.379215 46 H 3.382840 1.079717 3.861749 2.141695 3.387703 47 H 2.140484 3.862373 1.080260 3.399156 2.151627 48 H 3.862912 2.141803 3.399298 1.080382 2.150367 31 32 33 34 35 31 C 0.000000 32 H 9.762399 0.000000 33 H 8.367749 3.317387 0.000000 34 H 9.911766 2.562068 1.773212 0.000000 35 H 8.155859 3.051226 4.244474 4.686347 0.000000 36 H 9.893876 2.503341 4.718734 4.512215 1.770869 37 H 8.968162 2.478691 4.894182 4.823199 1.768343 38 H 8.700572 4.022192 2.543728 3.481136 3.452444 39 H 10.406044 4.280411 4.486939 4.648814 3.450149 40 H 13.896251 4.515796 6.117746 4.698353 6.454504 41 H 12.871767 5.768749 6.550491 6.199977 5.489587 42 H 11.961471 4.689599 3.630743 2.540350 6.708135 43 H 6.616364 5.156359 4.591246 5.169525 5.903691 44 H 11.419063 6.843127 4.768819 5.174169 7.098493 45 H 4.571045 6.832675 5.888192 6.922821 6.648187 46 H 4.585724 5.543945 4.540598 5.974095 3.697416 47 H 2.667234 8.936143 7.694470 8.998432 8.116370 48 H 2.667056 8.013568 6.739874 8.312548 5.957737 36 37 38 39 40 36 H 0.000000 37 H 1.767913 0.000000 38 H 3.935289 4.791933 0.000000 39 H 3.063343 4.610832 2.382392 0.000000 40 H 4.975934 6.180161 5.969278 4.938608 0.000000 41 H 4.439530 6.204735 4.708188 2.493970 4.285658 42 H 6.207834 6.991655 4.556348 5.333857 4.236937 43 H 6.831982 5.669434 6.558065 8.232390 9.342672 44 H 7.098617 8.262269 3.736781 4.561477 6.588494 45 H 7.976209 6.746324 7.395532 9.197409 11.167338 46 H 5.418770 4.826613 4.407171 5.904159 9.445264 47 H 9.677868 8.503308 8.773723 10.625271 13.257317 48 H 7.721825 7.091488 6.473669 7.960922 11.863418 41 42 43 44 45 41 H 0.000000 42 H 6.122484 0.000000 43 H 10.392730 7.470633 0.000000 44 H 5.459773 4.155672 9.286938 0.000000 45 H 11.554987 9.194592 2.253270 10.242487 0.000000 46 H 8.362384 8.083706 4.772300 7.741713 4.281347 47 H 13.082325 11.164663 4.694986 11.524325 2.449550 48 H 10.384522 10.291222 6.321863 9.387851 4.943569 46 47 48 46 H 0.000000 47 H 4.942005 0.000000 48 H 2.474971 4.290382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898944 0.0621108 0.0603466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8610049540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8211805977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000129 0.000030 -0.000061 Rot= 1.000000 0.000028 -0.000010 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1349 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1459 487. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752048 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082682 -0.000026529 0.000193844 2 9 -0.000070084 0.000048864 0.000095575 3 9 0.000076612 0.000008953 0.000012822 4 8 -0.000055690 -0.000076627 0.000042308 5 7 0.000038200 -0.000147276 -0.000077210 6 7 -0.000147584 0.000012719 -0.000035926 7 7 0.000044302 -0.000014447 0.000103670 8 7 -0.000100961 0.000044260 0.000063318 9 7 0.000109174 0.000020139 -0.000027783 10 6 0.000028233 0.000174313 -0.000047479 11 6 0.000005175 -0.000152101 0.000022131 12 6 -0.000007412 0.000021929 0.000012578 13 6 0.000015207 -0.000054057 0.000195558 14 6 -0.000000773 0.000004121 0.000016579 15 6 0.000012777 0.000033696 -0.000185091 16 6 -0.000009063 0.000004671 -0.000165931 17 6 -0.000130861 -0.000007402 -0.000167687 18 6 0.000092687 -0.000022973 0.000069048 19 6 0.000052776 -0.000000984 0.000048030 20 6 0.000144085 0.000046031 -0.000004974 21 6 -0.000057656 0.000183749 0.000004503 22 6 -0.000050406 0.000006960 -0.000088973 23 6 -0.000153578 -0.000037312 0.000018873 24 6 -0.000032543 0.000003041 0.000043399 25 6 0.000023861 -0.000046185 -0.000019000 26 6 -0.000013375 -0.000009384 0.000073085 27 6 0.000031229 -0.000008495 -0.000071750 28 6 0.000085204 0.000003249 0.000037911 29 6 -0.000049625 0.000021064 -0.000081864 30 6 0.000034392 0.000001859 0.000002745 31 6 -0.000182798 -0.000016376 0.000045860 32 1 0.000013367 0.000051003 -0.000056223 33 1 -0.000023324 0.000012251 0.000007293 34 1 0.000083448 0.000005912 -0.000042390 35 1 0.000024993 0.000004463 -0.000037086 36 1 0.000035827 0.000001783 0.000016963 37 1 0.000004631 0.000011271 -0.000005867 38 1 -0.000004314 -0.000027020 0.000014305 39 1 0.000006717 0.000022538 0.000014393 40 1 -0.000010876 -0.000005359 0.000007275 41 1 -0.000002578 -0.000004930 -0.000014100 42 1 0.000041850 -0.000084591 -0.000038727 43 1 0.000001606 -0.000030384 0.000010137 44 1 -0.000003116 -0.000009895 0.000016881 45 1 0.000008600 0.000022866 -0.000029714 46 1 0.000037418 0.000016311 -0.000000484 47 1 -0.000016139 -0.000003449 0.000007043 48 1 -0.000012296 -0.000002237 0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195558 RMS 0.000064857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184269 RMS 0.000039840 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.70D-07 DEPred=-9.38D-07 R= 8.21D-01 Trust test= 8.21D-01 RLast= 7.73D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00170 0.00379 0.00443 0.00692 0.00835 Eigenvalues --- 0.01006 0.01148 0.01316 0.01560 0.01717 Eigenvalues --- 0.01737 0.01758 0.01790 0.01840 0.02025 Eigenvalues --- 0.02114 0.02120 0.02182 0.02188 0.02205 Eigenvalues --- 0.02224 0.02226 0.02231 0.02237 0.02256 Eigenvalues --- 0.02260 0.02285 0.02287 0.02314 0.02318 Eigenvalues --- 0.02331 0.02358 0.02438 0.02524 0.02582 Eigenvalues --- 0.02608 0.02859 0.03979 0.04843 0.05118 Eigenvalues --- 0.05511 0.05654 0.05696 0.05751 0.05950 Eigenvalues --- 0.06583 0.07664 0.08428 0.09234 0.12609 Eigenvalues --- 0.15348 0.15965 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16016 0.16044 0.16233 0.16823 Eigenvalues --- 0.17715 0.18670 0.19563 0.22031 0.22314 Eigenvalues --- 0.22407 0.22664 0.23274 0.23651 0.24031 Eigenvalues --- 0.24148 0.24408 0.24702 0.24912 0.24971 Eigenvalues --- 0.24999 0.25000 0.25202 0.25768 0.25951 Eigenvalues --- 0.27447 0.28332 0.28987 0.29714 0.29914 Eigenvalues --- 0.31119 0.32180 0.32866 0.33454 0.34914 Eigenvalues --- 0.34960 0.34978 0.35025 0.35271 0.35460 Eigenvalues --- 0.35827 0.35930 0.35941 0.35984 0.36038 Eigenvalues --- 0.36088 0.36150 0.36213 0.36346 0.36477 Eigenvalues --- 0.36497 0.39915 0.41362 0.42128 0.42890 Eigenvalues --- 0.43461 0.44075 0.45851 0.46312 0.46560 Eigenvalues --- 0.47319 0.47751 0.48009 0.48081 0.48345 Eigenvalues --- 0.48586 0.48818 0.49203 0.49573 0.52577 Eigenvalues --- 0.53272 0.53860 0.55480 0.57158 0.61015 Eigenvalues --- 0.63569 0.65677 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.80673060D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23691 -1.50981 0.30624 0.12566 -0.22746 RFO-DIIS coefs: 0.02877 0.10713 -0.03658 -0.03086 Iteration 1 RMS(Cart)= 0.00405471 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29422 0.00017 0.00020 0.00029 0.00049 3.29471 R2 3.23299 -0.00005 0.00004 -0.00011 -0.00008 3.23291 R3 2.55520 0.00006 0.00007 0.00007 0.00013 2.55533 R4 2.53229 -0.00008 -0.00010 -0.00007 -0.00017 2.53212 R5 2.65730 -0.00011 0.00008 -0.00026 -0.00018 2.65712 R6 1.83618 -0.00003 -0.00002 -0.00006 -0.00008 1.83610 R7 2.55164 -0.00010 0.00011 -0.00026 -0.00014 2.55149 R8 2.73086 -0.00005 -0.00015 -0.00008 -0.00023 2.73063 R9 2.53034 0.00007 -0.00001 0.00013 0.00012 2.53046 R10 2.44725 -0.00004 -0.00007 -0.00003 -0.00009 2.44716 R11 2.59921 0.00010 0.00009 0.00007 0.00017 2.59938 R12 2.49509 0.00003 -0.00004 0.00006 0.00002 2.49510 R13 2.49591 -0.00001 0.00005 -0.00010 -0.00005 2.49587 R14 2.55470 0.00006 0.00008 0.00005 0.00013 2.55483 R15 2.19099 0.00011 0.00001 0.00005 0.00006 2.19104 R16 2.93541 0.00009 0.00029 0.00001 0.00030 2.93572 R17 2.91680 -0.00001 -0.00005 0.00005 -0.00000 2.91680 R18 2.88440 0.00007 0.00007 0.00013 0.00020 2.88461 R19 2.88388 -0.00001 0.00013 -0.00011 0.00002 2.88390 R20 2.83477 -0.00002 0.00007 -0.00007 0.00000 2.83478 R21 2.06081 -0.00007 0.00002 -0.00006 -0.00004 2.06077 R22 2.05707 -0.00002 0.00000 -0.00003 -0.00003 2.05704 R23 2.05153 -0.00007 -0.00007 -0.00011 -0.00018 2.05135 R24 2.62686 0.00001 -0.00007 0.00004 -0.00003 2.62683 R25 2.63042 0.00014 0.00012 0.00013 0.00025 2.63067 R26 2.05397 0.00004 -0.00001 0.00007 0.00006 2.05403 R27 2.05744 -0.00004 -0.00005 -0.00005 -0.00009 2.05734 R28 2.05692 -0.00001 -0.00002 -0.00001 -0.00003 2.05689 R29 2.60841 -0.00002 -0.00003 -0.00003 -0.00006 2.60835 R30 2.62344 -0.00009 -0.00006 -0.00010 -0.00016 2.62328 R31 2.04022 0.00000 -0.00001 0.00001 0.00000 2.04022 R32 2.58623 -0.00004 -0.00005 -0.00002 -0.00008 2.58615 R33 2.77129 -0.00000 0.00005 -0.00002 0.00003 2.77133 R34 2.61411 0.00002 0.00008 -0.00001 0.00006 2.61417 R35 2.03874 0.00001 0.00002 0.00002 0.00004 2.03878 R36 2.61154 0.00007 0.00006 0.00006 0.00012 2.61166 R37 2.04008 0.00001 0.00003 0.00001 0.00004 2.04012 R38 2.03553 -0.00002 0.00002 -0.00006 -0.00004 2.03549 R39 2.03386 0.00001 0.00003 -0.00000 0.00003 2.03389 R40 2.64346 0.00004 0.00002 0.00004 0.00006 2.64352 R41 2.64287 0.00008 0.00016 0.00003 0.00019 2.64306 R42 2.03533 -0.00001 0.00003 -0.00006 -0.00002 2.03531 R43 2.61001 0.00001 -0.00005 0.00004 -0.00001 2.61000 R44 2.04232 -0.00003 -0.00001 -0.00005 -0.00006 2.04227 R45 2.61173 -0.00004 -0.00008 -0.00001 -0.00009 2.61164 R46 2.04037 -0.00003 -0.00005 -0.00004 -0.00009 2.04028 R47 2.64349 0.00004 0.00010 0.00001 0.00010 2.64359 R48 2.04140 -0.00001 0.00001 -0.00002 -0.00001 2.04139 R49 2.64119 0.00005 0.00003 0.00005 0.00008 2.64127 R50 2.04163 -0.00000 0.00003 -0.00002 0.00001 2.04164 R51 2.69655 -0.00007 -0.00007 -0.00008 -0.00015 2.69640 A1 1.56023 -0.00003 0.00005 -0.00016 -0.00011 1.56012 A2 1.86509 -0.00003 0.00023 -0.00045 -0.00022 1.86487 A3 2.09326 0.00002 0.00002 -0.00016 -0.00014 2.09312 A4 1.91261 -0.00002 -0.00000 0.00004 0.00004 1.91265 A5 2.26812 0.00000 0.00002 0.00020 0.00021 2.26833 A6 1.95377 -0.00002 0.00011 -0.00010 0.00002 1.95379 A7 1.79024 0.00000 0.00030 -0.00034 -0.00005 1.79019 A8 1.79173 -0.00010 0.00045 -0.00058 -0.00013 1.79160 A9 1.87178 -0.00005 0.00052 -0.00056 -0.00005 1.87173 A10 1.89701 0.00006 0.00033 -0.00026 0.00008 1.89709 A11 1.92992 -0.00004 -0.00006 -0.00033 -0.00039 1.92953 A12 1.92179 -0.00003 -0.00059 0.00039 -0.00020 1.92159 A13 1.91233 0.00006 -0.00015 0.00002 -0.00013 1.91220 A14 1.93012 0.00000 -0.00004 0.00070 0.00066 1.93078 A15 1.93818 0.00004 0.00032 -0.00017 0.00015 1.93833 A16 1.94788 -0.00001 -0.00008 -0.00006 -0.00014 1.94773 A17 1.85474 -0.00002 -0.00018 -0.00006 -0.00024 1.85450 A18 1.92352 -0.00004 0.00012 -0.00030 -0.00019 1.92334 A19 1.91317 0.00001 -0.00003 0.00025 0.00022 1.91338 A20 1.88416 0.00002 -0.00017 0.00039 0.00022 1.88438 A21 1.92856 0.00004 0.00008 0.00003 0.00011 1.92867 A22 1.90217 -0.00002 0.00004 -0.00026 -0.00023 1.90195 A23 1.88052 0.00000 0.00008 0.00028 0.00036 1.88089 A24 1.89081 0.00002 0.00010 -0.00005 0.00005 1.89087 A25 1.95378 -0.00004 -0.00021 0.00018 -0.00004 1.95374 A26 1.90746 -0.00001 -0.00009 -0.00019 -0.00028 1.90718 A27 2.13803 0.00018 0.00009 0.00050 0.00059 2.13862 A28 2.11118 -0.00014 -0.00008 -0.00037 -0.00045 2.11074 A29 2.03397 -0.00005 -0.00002 -0.00012 -0.00014 2.03383 A30 1.91621 0.00002 -0.00003 0.00010 0.00007 1.91628 A31 1.92998 -0.00000 0.00010 -0.00008 0.00002 1.93000 A32 1.92198 -0.00001 -0.00003 -0.00004 -0.00007 1.92191 A33 1.90182 -0.00001 0.00003 0.00001 0.00005 1.90187 A34 1.89818 -0.00001 -0.00003 -0.00003 -0.00005 1.89813 A35 1.89516 0.00000 -0.00005 0.00003 -0.00002 1.89514 A36 1.98676 0.00000 -0.00014 0.00010 -0.00003 1.98672 A37 2.11760 0.00002 0.00008 0.00006 0.00015 2.11774 A38 2.17882 -0.00002 0.00006 -0.00017 -0.00011 2.17870 A39 2.07523 0.00009 -0.00000 0.00021 0.00021 2.07544 A40 2.04836 -0.00011 -0.00001 -0.00027 -0.00028 2.04808 A41 2.15957 0.00002 0.00001 0.00006 0.00007 2.15964 A42 2.12917 0.00002 0.00002 0.00007 0.00009 2.12926 A43 2.05960 -0.00003 -0.00012 -0.00009 -0.00021 2.05939 A44 2.09440 0.00000 0.00011 0.00002 0.00012 2.09452 A45 2.00021 -0.00000 -0.00001 -0.00003 -0.00004 2.00017 A46 2.07455 0.00007 0.00006 0.00017 0.00023 2.07478 A47 2.20842 -0.00007 -0.00005 -0.00014 -0.00019 2.20823 A48 2.04410 0.00002 0.00004 0.00003 0.00007 2.04416 A49 2.11367 -0.00000 -0.00000 0.00000 -0.00000 2.11367 A50 2.12542 -0.00001 -0.00004 -0.00003 -0.00007 2.12535 A51 2.06697 0.00001 0.00000 0.00001 0.00001 2.06698 A52 2.12249 -0.00000 0.00003 -0.00001 0.00002 2.12251 A53 2.09373 -0.00000 -0.00003 -0.00000 -0.00003 2.09369 A54 1.92609 0.00007 -0.00028 0.00033 0.00005 1.92614 A55 2.14202 -0.00012 -0.00009 -0.00036 -0.00044 2.14157 A56 2.21506 0.00005 0.00037 0.00003 0.00040 2.21545 A57 1.92379 0.00006 -0.00001 0.00018 0.00017 1.92396 A58 2.10827 -0.00004 0.00004 -0.00017 -0.00012 2.10815 A59 2.25112 -0.00001 -0.00003 -0.00002 -0.00004 2.25108 A60 2.06720 0.00002 0.00004 0.00003 0.00007 2.06727 A61 2.08339 0.00000 0.00002 0.00002 0.00003 2.08342 A62 2.13260 -0.00002 -0.00005 -0.00005 -0.00010 2.13250 A63 2.12463 -0.00006 -0.00009 -0.00011 -0.00020 2.12443 A64 2.08349 0.00005 0.00003 0.00012 0.00015 2.08364 A65 2.07507 0.00001 0.00005 -0.00001 0.00004 2.07511 A66 2.00388 0.00005 -0.00047 0.00057 0.00010 2.00398 A67 2.12309 -0.00002 0.00020 -0.00026 -0.00006 2.12303 A68 2.15620 -0.00003 0.00027 -0.00031 -0.00004 2.15616 A69 2.10840 -0.00001 -0.00004 0.00002 -0.00002 2.10838 A70 2.09909 0.00001 0.00004 0.00003 0.00006 2.09916 A71 2.07567 -0.00001 -0.00000 -0.00004 -0.00004 2.07562 A72 2.10850 0.00001 -0.00002 0.00003 0.00002 2.10852 A73 2.07303 0.00002 0.00004 0.00005 0.00009 2.07312 A74 2.10165 -0.00003 -0.00003 -0.00008 -0.00011 2.10154 A75 2.09062 -0.00003 -0.00003 -0.00005 -0.00009 2.09053 A76 2.10025 -0.00000 -0.00003 -0.00001 -0.00003 2.10021 A77 2.09231 0.00003 0.00006 0.00006 0.00012 2.09244 A78 2.09040 -0.00003 -0.00006 -0.00006 -0.00011 2.09029 A79 2.10091 0.00000 0.00000 -0.00000 -0.00000 2.10091 A80 2.09187 0.00003 0.00006 0.00006 0.00011 2.09199 A81 2.09337 0.00005 0.00009 0.00007 0.00016 2.09353 A82 2.09429 -0.00003 -0.00011 -0.00003 -0.00014 2.09415 A83 2.09552 -0.00002 0.00002 -0.00004 -0.00002 2.09550 A84 3.14221 -0.00005 0.00340 -0.00342 -0.00002 3.14218 A85 3.14165 0.00002 0.00021 0.00004 0.00025 3.14190 D1 0.00562 0.00000 0.00031 -0.00027 0.00004 0.00565 D2 -3.13003 -0.00000 -0.00004 -0.00009 -0.00013 -3.13016 D3 -0.00517 0.00000 -0.00014 0.00016 0.00003 -0.00514 D4 3.13462 0.00001 -0.00001 0.00040 0.00039 3.13501 D5 -2.88597 0.00002 -0.00050 -0.00032 -0.00082 -2.88679 D6 -0.80874 -0.00002 -0.00072 -0.00031 -0.00104 -0.80977 D7 1.31303 -0.00000 -0.00060 0.00018 -0.00041 1.31262 D8 3.02542 -0.00000 0.00033 0.00014 0.00047 3.02590 D9 0.01513 -0.00002 0.00007 -0.00043 -0.00036 0.01477 D10 -1.00923 -0.00005 -0.00114 -0.00056 -0.00170 -1.01092 D11 1.06656 -0.00001 -0.00094 -0.00076 -0.00170 1.06485 D12 3.13448 -0.00003 -0.00097 -0.00098 -0.00196 3.13253 D13 1.97076 -0.00003 -0.00081 0.00012 -0.00069 1.97006 D14 -2.23664 0.00001 -0.00062 -0.00008 -0.00070 -2.23734 D15 -0.16872 -0.00001 -0.00065 -0.00030 -0.00095 -0.16967 D16 -0.02152 0.00002 -0.00014 0.00049 0.00035 -0.02117 D17 3.12749 -0.00002 -0.00024 -0.00033 -0.00057 3.12693 D18 -3.01457 -0.00000 -0.00044 -0.00011 -0.00055 -3.01512 D19 0.13445 -0.00004 -0.00054 -0.00094 -0.00147 0.13297 D20 -0.00435 -0.00000 -0.00039 0.00030 -0.00009 -0.00444 D21 3.13105 0.00000 -0.00003 0.00011 0.00008 3.13114 D22 0.00021 0.00000 0.00029 -0.00017 0.00012 0.00032 D23 -3.13784 0.00001 0.00040 -0.00007 0.00033 -3.13751 D24 -0.00429 0.00001 0.00004 0.00023 0.00026 -0.00402 D25 3.13212 0.00001 -0.00005 0.00018 0.00013 3.13225 D26 0.01745 -0.00001 0.00016 -0.00034 -0.00018 0.01727 D27 -3.13195 0.00003 0.00025 0.00053 0.00078 -3.13117 D28 -0.00805 -0.00000 -0.00012 0.00006 -0.00006 -0.00811 D29 3.13884 0.00000 -0.00004 0.00011 0.00007 3.13891 D30 -0.92564 0.00006 0.00307 0.00045 0.00351 -0.92213 D31 1.22817 0.00002 0.00339 -0.00012 0.00328 1.23145 D32 -3.00514 0.00003 0.00304 0.00028 0.00332 -3.00183 D33 -2.98685 0.00003 0.00269 0.00087 0.00356 -2.98329 D34 -0.83303 -0.00000 0.00302 0.00030 0.00332 -0.82971 D35 1.21684 0.00001 0.00266 0.00070 0.00336 1.22020 D36 1.16979 0.00001 0.00321 -0.00027 0.00295 1.17274 D37 -2.95958 -0.00002 0.00354 -0.00083 0.00271 -2.95687 D38 -0.90971 -0.00001 0.00319 -0.00043 0.00275 -0.90696 D39 1.28633 0.00003 0.00094 0.00004 0.00099 1.28732 D40 -0.79634 0.00002 0.00079 0.00038 0.00116 -0.79518 D41 -2.90081 0.00004 0.00096 0.00054 0.00150 -2.89931 D42 -2.95127 -0.00001 0.00143 -0.00056 0.00086 -2.95041 D43 1.24925 -0.00002 0.00127 -0.00023 0.00104 1.25029 D44 -0.85522 0.00000 0.00144 -0.00007 0.00138 -0.85385 D45 -0.83532 0.00004 0.00083 0.00017 0.00100 -0.83431 D46 -2.91799 0.00003 0.00067 0.00051 0.00118 -2.91681 D47 1.26073 0.00005 0.00085 0.00067 0.00152 1.26225 D48 -3.04193 0.00002 0.00271 -0.00051 0.00220 -3.03973 D49 0.09868 0.00001 0.00270 -0.00005 0.00265 0.10133 D50 1.18172 0.00007 0.00220 0.00037 0.00257 1.18428 D51 -1.96086 0.00006 0.00220 0.00082 0.00302 -1.95784 D52 -0.93983 0.00007 0.00306 -0.00059 0.00247 -0.93736 D53 2.20078 0.00006 0.00306 -0.00013 0.00293 2.20371 D54 1.12651 -0.00001 0.00015 -0.00027 -0.00012 1.12640 D55 -0.97259 -0.00001 0.00007 -0.00030 -0.00023 -0.97282 D56 -3.06712 -0.00001 0.00008 -0.00026 -0.00018 -3.06729 D57 -1.04120 0.00001 -0.00005 0.00015 0.00010 -1.04110 D58 -3.14030 0.00000 -0.00014 0.00012 -0.00002 -3.14032 D59 1.04835 0.00001 -0.00012 0.00016 0.00004 1.04839 D60 -3.11256 0.00000 0.00010 -0.00029 -0.00019 -3.11275 D61 1.07153 -0.00001 0.00002 -0.00032 -0.00031 1.07122 D62 -1.02300 -0.00000 0.00003 -0.00028 -0.00025 -1.02326 D63 1.84307 0.00001 -0.00023 0.00108 0.00085 1.84392 D64 -1.29190 0.00000 -0.00062 0.00128 0.00066 -1.29123 D65 -2.27801 0.00002 0.00021 0.00059 0.00080 -2.27720 D66 0.87021 0.00001 -0.00018 0.00080 0.00062 0.87083 D67 -0.18898 0.00002 0.00014 0.00095 0.00109 -0.18789 D68 2.95924 0.00002 -0.00025 0.00115 0.00091 2.96015 D69 0.00423 0.00005 0.00048 0.00052 0.00100 0.00522 D70 3.13789 0.00000 0.00017 0.00034 0.00051 3.13840 D71 -3.13642 0.00006 0.00048 0.00008 0.00056 -3.13587 D72 -0.00277 0.00002 0.00017 -0.00010 0.00007 -0.00269 D73 -3.13963 -0.00001 -0.00028 -0.00034 -0.00062 -3.14025 D74 0.00892 -0.00001 -0.00044 -0.00048 -0.00092 0.00800 D75 0.00104 -0.00002 -0.00028 0.00010 -0.00019 0.00085 D76 -3.13360 -0.00002 -0.00044 -0.00005 -0.00049 -3.13409 D77 3.13616 -0.00004 -0.00024 -0.00009 -0.00033 3.13583 D78 -0.00250 -0.00003 -0.00020 -0.00011 -0.00031 -0.00281 D79 0.00238 -0.00000 0.00007 0.00008 0.00015 0.00253 D80 -3.13627 0.00001 0.00011 0.00006 0.00017 -3.13611 D81 0.00092 0.00001 0.00016 -0.00008 0.00008 0.00100 D82 -3.14097 0.00001 0.00004 0.00007 0.00011 -3.14085 D83 3.13542 0.00001 0.00032 0.00006 0.00038 3.13580 D84 -0.00647 0.00001 0.00020 0.00022 0.00042 -0.00605 D85 0.00400 -0.00000 -0.00005 -0.00004 -0.00008 0.00392 D86 -3.13560 -0.00001 -0.00018 -0.00030 -0.00048 -3.13609 D87 -3.14145 -0.00001 -0.00017 -0.00015 -0.00032 3.14141 D88 0.00213 -0.00002 -0.00031 -0.00041 -0.00072 0.00141 D89 -3.03884 -0.00004 -0.00060 -0.00219 -0.00278 -3.04162 D90 0.10250 -0.00004 -0.00037 -0.00226 -0.00263 0.09987 D91 0.10676 -0.00003 -0.00046 -0.00208 -0.00254 0.10422 D92 -3.03509 -0.00003 -0.00024 -0.00215 -0.00238 -3.03747 D93 -3.14119 -0.00000 0.00004 -0.00014 -0.00011 -3.14130 D94 -0.00023 -0.00001 -0.00021 -0.00006 -0.00026 -0.00049 D95 -0.00256 -0.00001 -0.00000 -0.00012 -0.00013 -0.00269 D96 3.13841 -0.00002 -0.00025 -0.00004 -0.00029 3.13812 D97 3.13961 -0.00000 -0.00015 0.00015 -0.00000 3.13961 D98 -0.00135 0.00001 0.00010 0.00006 0.00016 -0.00119 D99 -0.00169 -0.00000 -0.00003 -0.00000 -0.00004 -0.00173 D100 3.14053 0.00001 0.00021 -0.00009 0.00012 3.14065 D101 -3.13827 0.00000 0.00019 -0.00008 0.00011 -3.13816 D102 0.01110 -0.00001 0.00007 -0.00028 -0.00020 0.01090 D103 0.00358 -0.00000 -0.00004 -0.00001 -0.00005 0.00353 D104 -3.13023 -0.00001 -0.00015 -0.00021 -0.00036 -3.13059 D105 3.13932 -0.00000 -0.00018 0.00007 -0.00011 3.13922 D106 -0.00058 0.00000 -0.00009 0.00010 0.00001 -0.00057 D107 -0.00252 0.00000 0.00004 0.00000 0.00005 -0.00247 D108 3.14076 0.00000 0.00013 0.00003 0.00016 3.14092 D109 -0.00234 0.00000 0.00001 0.00001 0.00002 -0.00231 D110 -3.13992 -0.00000 -0.00006 -0.00005 -0.00010 -3.14002 D111 3.13158 0.00001 0.00013 0.00020 0.00033 3.13191 D112 -0.00600 0.00001 0.00006 0.00015 0.00021 -0.00580 D113 0.00024 -0.00000 -0.00003 0.00001 -0.00002 0.00021 D114 -3.14036 -0.00000 0.00002 -0.00006 -0.00003 -3.14039 D115 3.14011 -0.00000 -0.00011 -0.00002 -0.00014 3.13997 D116 -0.00049 -0.00000 -0.00006 -0.00008 -0.00014 -0.00063 D117 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 D118 -3.13969 -0.00000 -0.00008 0.00001 -0.00007 -3.13977 D119 3.13760 0.00000 0.00007 0.00006 0.00013 3.13772 D120 -0.00209 0.00000 -0.00001 0.00006 0.00005 -0.00204 D121 0.00105 0.00000 0.00001 -0.00001 -0.00000 0.00104 D122 3.14073 0.00000 0.00009 -0.00001 0.00008 3.14081 D123 -3.14153 0.00000 -0.00005 0.00005 0.00000 -3.14153 D124 -0.00185 0.00000 0.00003 0.00005 0.00008 -0.00176 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.015288 0.000006 NO RMS Displacement 0.004056 0.000004 NO Predicted change in Energy=-1.843153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744607 -1.559594 2.605523 2 9 0 -3.557643 -0.950190 1.732999 3 9 0 -6.923503 -0.957782 -1.509378 4 8 0 -0.781886 0.315545 -1.212257 5 7 0 -2.186319 1.986966 0.808391 6 7 0 1.564605 -1.044355 0.238392 7 7 0 -1.977732 2.726286 -0.301974 8 7 0 -3.800956 3.456983 0.798777 9 7 0 8.659408 0.770718 -1.748369 10 6 0 -1.503072 -0.184620 -0.113710 11 6 0 -0.863111 -1.545427 0.276246 12 6 0 -1.378728 0.814609 1.056109 13 6 0 -2.968109 -0.396874 -0.486164 14 6 0 -0.772302 -2.474653 -0.930923 15 6 0 0.492540 -1.361859 0.891723 16 6 0 -3.929529 -0.771586 0.445244 17 6 0 -3.406538 -0.219904 -1.795507 18 6 0 2.657204 -0.932849 1.066576 19 6 0 -5.260692 -0.966640 0.136816 20 6 0 -4.733572 -0.405420 -2.158284 21 6 0 -3.282132 2.425823 1.440593 22 6 0 2.397447 -1.175326 2.388168 23 6 0 -5.637346 -0.775847 -1.180537 24 6 0 3.953874 -0.572848 0.483707 25 6 0 -2.971095 3.595054 -0.259549 26 6 0 5.125271 -0.557986 1.248233 27 6 0 4.026988 -0.234804 -0.871504 28 6 0 6.335929 -0.211995 0.680622 29 6 0 5.233047 0.111834 -1.450504 30 6 0 6.396189 0.125670 -0.675604 31 6 0 7.644952 0.481645 -1.267077 32 1 0 -1.517536 -1.985905 1.029189 33 1 0 -0.335807 1.114712 1.140807 34 1 0 -1.704238 0.380797 1.996437 35 1 0 -0.097589 -2.051958 -1.670884 36 1 0 -1.753062 -2.611230 -1.383385 37 1 0 -0.392219 -3.448051 -0.626332 38 1 0 -1.022790 1.252312 -1.304376 39 1 0 -2.677979 0.064345 -2.539837 40 1 0 -5.972444 -1.252779 0.895438 41 1 0 -5.066667 -0.267109 -3.175842 42 1 0 -3.650541 1.975665 2.347154 43 1 0 3.071666 -1.148339 3.226678 44 1 0 -3.092320 4.352071 -1.016014 45 1 0 5.096092 -0.825164 2.295000 46 1 0 3.121879 -0.247489 -1.459983 47 1 0 7.236120 -0.204439 1.277743 48 1 0 5.281238 0.372805 -2.497790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431933 0.000000 3 F 8.723217 4.673552 0.000000 4 O 4.519045 4.240453 6.279260 0.000000 5 N 4.939443 3.370803 6.040241 2.974744 0.000000 6 N 2.557572 5.336679 8.666613 3.075667 4.856257 7 N 5.850934 4.489289 6.284174 2.840834 1.350190 8 N 7.006605 4.511668 5.879459 4.798716 2.183597 9 N 9.329030 12.819430 15.680305 9.467451 11.209196 10 C 3.786402 2.866651 5.650376 1.406087 2.456193 11 C 2.830280 3.120407 6.345246 2.384419 3.809443 12 C 3.542044 2.884504 6.361417 2.398077 1.444987 13 C 4.969377 2.361862 4.123921 2.411291 2.823077 14 C 3.955351 4.144706 6.361822 2.804362 4.993065 15 C 1.743487 4.157066 7.805528 2.977344 4.289272 16 C 5.209157 1.352225 3.580377 3.719788 3.283332 17 C 6.196437 3.606453 3.604911 2.741475 3.624844 18 C 2.533612 6.250499 9.920994 4.310325 5.661421 19 C 6.519949 2.334191 2.339866 4.850124 4.315852 20 C 7.350947 4.101423 2.349890 4.126813 4.584013 21 C 5.784051 3.399835 5.780199 4.212140 1.339060 22 C 1.710784 5.995250 10.105360 5.029305 5.788497 23 C 7.461758 3.583888 1.339940 4.976710 4.847531 24 C 3.971796 7.624041 11.065166 5.108126 6.660333 25 C 6.970328 4.997353 6.157266 4.056535 2.083823 26 C 4.694216 8.705275 12.366779 6.458449 7.754327 27 C 4.961734 8.051200 10.992854 4.852242 6.809074 28 C 6.064993 9.976732 13.459749 7.384076 8.802299 29 C 6.276234 9.409506 12.203657 6.023095 7.979079 30 C 6.748798 10.297456 13.389670 7.200611 8.906520 31 C 8.171808 11.685407 14.641399 8.428653 10.160091 32 H 2.789957 2.393760 6.060185 3.295745 4.034815 33 H 3.234904 3.872304 7.397057 2.524790 2.072612 34 H 3.183229 2.296962 6.428318 3.339268 2.055148 35 H 4.386271 4.977176 6.914941 2.506724 5.179044 36 H 4.822414 3.965780 5.429846 3.088443 5.112240 37 H 3.911972 4.671793 7.045487 3.828812 5.900562 38 H 5.130089 4.527929 6.304360 0.971624 2.521369 39 H 6.389523 4.478863 4.486766 2.328248 3.892150 40 H 6.938105 2.573777 2.602822 5.817552 4.983800 41 H 8.298530 5.180779 2.588817 4.749158 5.408454 42 H 5.646427 2.991061 5.847241 4.863598 2.124115 43 H 2.443393 6.798388 11.062096 6.057802 6.582147 44 H 7.923719 5.990624 6.566271 4.655122 3.121381 45 H 4.423938 8.672866 12.607996 6.939214 7.946797 46 H 4.888903 7.436728 10.070584 3.951930 6.189933 47 H 6.763074 10.829068 14.450969 8.411830 9.685293 48 H 7.096407 9.888160 12.316783 6.198173 8.324708 6 7 8 9 10 6 N 0.000000 7 N 5.201719 0.000000 8 N 7.026045 2.251603 0.000000 9 N 7.588013 10.911693 12.998640 0.000000 10 C 3.205271 2.955355 4.401610 10.337350 0.000000 11 C 2.479175 4.452444 5.824781 10.007096 1.553516 12 C 3.575978 2.420270 3.593820 10.422630 1.543502 13 C 4.635700 3.281601 4.146917 11.753961 1.526469 14 C 2.978958 5.375724 6.881054 10.007888 2.538920 15 C 1.294981 4.923422 6.454764 8.843965 2.525718 16 C 5.504789 4.074673 4.245269 12.871363 2.558252 17 C 5.434034 3.598912 4.517230 12.106635 2.540249 18 C 1.375534 6.061751 7.813460 6.844890 4.388715 19 C 6.826496 4.960653 4.705047 14.154206 3.846300 20 C 6.768998 4.565975 4.952993 13.450771 3.829512 21 C 6.080977 2.197335 1.320755 12.470335 3.520700 22 C 2.309181 6.449933 7.899661 7.753077 4.738664 23 C 7.345308 5.140972 5.020643 14.391368 4.310439 24 C 2.447673 6.832681 8.745066 5.378604 5.503262 25 C 6.507275 1.320352 1.351957 12.060766 4.057376 26 C 3.732918 7.977608 9.797934 4.820291 6.777111 27 C 2.819675 6.719306 8.814524 4.820715 5.581965 28 C 4.863530 8.872201 10.781085 3.502039 7.879191 29 C 4.200787 7.755630 9.892547 3.501829 6.873878 30 C 5.054557 8.776409 10.828352 2.586324 7.925297 31 C 6.447149 9.928035 12.005382 1.159451 9.244486 32 H 3.318354 4.918183 5.906956 10.903394 2.133320 33 H 3.014546 2.715640 4.196483 9.454077 2.150485 34 H 3.975817 3.295271 3.910694 11.026368 2.193829 35 H 2.724608 5.314176 7.082554 9.201005 2.808402 36 H 4.011505 5.450597 6.766011 10.954010 2.750092 37 H 3.217866 6.382907 7.831341 10.049325 3.485219 38 H 3.788064 2.022208 4.123352 9.704331 1.926949 39 H 5.191078 3.547437 4.890543 11.386911 2.707117 40 H 7.568504 5.764068 5.187153 15.005844 4.704745 41 H 7.498992 5.173109 5.591823 13.839072 4.699220 42 H 6.384758 3.221739 2.148115 13.029200 3.915904 43 H 3.348418 7.277399 8.621869 7.723778 5.745884 44 H 7.237534 2.096506 2.144019 12.307135 4.890954 45 H 4.092564 8.330430 9.986637 5.620756 7.054158 46 H 2.438150 6.015842 8.170113 5.637743 4.817321 47 H 5.826816 9.796923 11.638404 3.483394 8.849294 48 H 4.827877 7.940600 10.142276 3.483102 7.212589 11 12 13 14 15 11 C 0.000000 12 C 2.538468 0.000000 13 C 2.516240 2.524367 0.000000 14 C 1.526095 3.890411 3.055576 0.000000 15 C 1.500099 2.875010 3.847838 2.481970 0.000000 16 C 3.167067 3.065250 1.390057 3.842181 4.483577 17 C 3.538106 3.648827 1.392091 3.573597 4.871147 18 C 3.659575 4.398007 5.860241 4.257779 2.213683 19 C 4.437698 4.368935 2.443087 4.853845 5.815992 20 C 4.712433 4.803725 2.431649 4.634630 6.126138 21 C 4.793558 2.523249 3.432000 5.994832 5.375495 22 C 3.902361 4.471434 6.136527 4.769898 2.429571 23 C 5.050524 5.066356 2.783990 5.159157 6.497166 24 C 4.918566 5.539795 6.991815 5.287229 3.573493 25 C 5.581686 3.463736 3.998357 6.490515 6.155744 26 C 6.146586 6.650033 8.278701 6.572953 4.715455 27 C 5.191158 5.834271 7.007577 5.296568 4.107498 28 C 7.332648 7.791716 9.378737 7.631753 5.959190 29 C 6.549146 7.105812 8.273312 6.559276 5.489099 30 C 7.509728 7.995174 9.380779 7.629819 6.286679 31 C 8.881329 9.323887 10.677954 8.927647 7.695189 32 H 1.090512 2.804082 2.631630 2.153204 2.109202 33 H 2.846376 1.088540 3.443972 4.167270 2.623282 34 H 2.716044 1.085526 2.892309 4.194227 3.013815 35 H 2.152652 4.158727 3.518913 1.086946 2.718721 36 H 2.163868 4.222278 2.680432 1.088698 3.432167 37 H 2.157861 4.687651 3.995564 1.088459 2.727542 38 H 3.217329 2.426966 2.678349 3.753995 3.735367 39 H 3.716912 3.896380 2.124729 3.559033 4.884859 40 H 5.155029 5.040053 3.415761 5.645356 6.465905 41 H 5.587566 5.716679 3.413964 5.324892 6.974836 42 H 4.945353 2.859367 3.757970 6.231804 5.515656 43 H 4.934086 5.326401 7.129431 5.815570 3.485614 44 H 6.435821 4.443392 4.780026 7.210679 7.009970 45 H 6.332949 6.793159 8.541057 6.896771 4.842512 46 H 4.536439 5.264431 6.169165 4.517168 3.699428 47 H 8.270355 8.677741 10.357349 8.612021 6.853065 48 H 7.009131 7.561782 8.525889 6.870840 6.117965 16 17 18 19 20 16 C 0.000000 17 C 2.366186 0.000000 18 C 6.617939 6.743053 0.000000 19 C 1.380279 2.780175 7.972370 0.000000 20 C 2.749349 1.388180 8.080933 2.420808 0.000000 21 C 3.410758 4.181829 6.833468 4.138036 4.803596 22 C 6.630881 7.218186 1.368530 7.984938 8.492021 23 C 2.357927 2.379867 8.594982 1.383361 1.382033 24 C 7.886002 7.713303 1.466523 9.229498 9.081843 25 C 4.525801 4.135539 7.344267 5.119416 4.766059 26 C 9.092845 9.064790 2.502974 10.453252 10.431895 27 C 8.082581 7.490748 2.473809 9.370875 8.856202 28 C 10.283393 10.052210 3.768502 11.633866 11.429377 29 C 9.398249 8.652832 3.749937 10.667767 10.005098 30 C 10.425058 9.872540 4.258599 11.736100 11.240639 31 C 11.767381 11.086336 5.685452 13.062317 12.442226 32 H 2.762838 3.829621 4.305668 3.980760 4.795916 33 H 4.117860 4.453372 3.627138 5.440085 5.703958 34 H 2.947220 4.199703 4.648923 4.233456 5.201607 35 H 4.560824 3.784322 4.041655 5.577036 4.943782 36 H 3.386028 2.936370 5.316928 4.161629 3.788074 37 H 4.563365 4.568809 4.300135 5.517411 5.518317 38 H 3.950502 2.844447 4.892719 4.996058 4.152967 39 H 3.343033 1.079640 6.516501 3.859768 2.142831 40 H 2.146560 3.859001 8.637271 1.078876 3.402652 41 H 3.828817 2.159533 8.837392 3.391267 1.079586 42 H 3.352981 4.694858 7.063071 4.016882 5.209750 43 H 7.542882 8.249331 2.210035 8.888671 9.511651 44 H 5.393334 4.648580 8.082363 5.858289 5.160640 45 H 9.213377 9.454803 2.732910 10.580206 10.799547 46 H 7.323041 6.537091 2.658786 8.563553 7.888008 47 H 11.210996 11.077511 4.641297 12.571912 12.454726 48 H 9.737008 8.736244 4.614651 10.948405 10.050737 21 22 23 24 25 21 C 0.000000 22 C 6.791450 0.000000 23 C 4.761097 8.800746 0.000000 24 C 7.890973 2.532276 9.736653 0.000000 25 C 2.086703 7.654291 5.202105 8.116590 0.000000 26 C 8.923259 3.020197 11.035412 1.398890 9.223464 27 C 8.114676 3.763702 9.684398 1.398648 8.000966 28 C 10.002137 4.399473 12.130175 2.417266 10.099418 29 C 9.285540 4.942957 10.909917 2.417901 8.992170 30 C 10.170492 5.202810 12.077817 2.792281 9.997786 31 C 11.424206 6.606262 13.341972 4.219154 11.108955 32 H 4.769319 4.222671 4.829075 5.677201 5.909382 33 H 3.238783 3.777680 6.088445 4.656287 3.880442 34 H 2.642129 4.404406 5.186552 5.933973 4.126239 35 H 6.314517 4.844542 5.705945 4.821242 6.491352 36 H 5.973677 5.789055 4.300865 6.341148 6.423751 37 H 6.864850 4.694116 5.912628 5.327993 7.509358 38 H 3.743876 5.588053 5.042111 5.594250 3.221179 39 H 4.667484 7.182059 3.363253 7.316373 4.213258 40 H 4.589889 8.502312 2.156253 9.958093 5.817524 41 H 5.634529 9.353933 2.136758 9.739401 5.273755 42 H 1.077135 6.819720 4.895182 8.233740 3.143083 43 H 7.505698 1.076290 9.767763 2.938260 8.436144 44 H 3.127519 8.501654 5.727108 8.726560 1.077037 45 H 9.027379 2.722863 11.282220 2.156179 9.546914 46 H 7.521390 4.024171 8.779594 2.139160 7.302774 47 H 10.843359 5.058500 13.118527 3.396962 10.999393 48 H 9.646609 5.880949 11.057578 3.397864 9.137484 26 27 28 29 30 26 C 0.000000 27 C 2.409141 0.000000 28 C 1.381153 2.782234 0.000000 29 C 2.782707 1.382020 2.421346 0.000000 30 C 2.404946 2.404461 1.398928 1.397699 0.000000 31 C 3.708964 3.709373 2.447082 2.446977 1.426874 32 H 6.798075 6.117249 8.058857 7.491312 8.366129 33 H 5.712516 4.990448 6.817917 6.223567 7.042537 34 H 6.934214 6.438245 8.168664 7.751108 8.533570 35 H 6.166966 4.577465 7.092616 5.757277 6.921112 36 H 7.645436 6.270438 8.686094 7.498353 8.625652 37 H 6.504550 5.469410 7.579457 6.707880 7.671792 38 H 6.898670 5.281965 7.761132 6.360624 7.530334 39 H 8.696406 6.915880 9.575921 7.985814 9.263890 40 H 11.125038 10.205243 12.354166 11.529468 12.543977 41 H 11.114524 9.381128 12.037215 10.450095 11.738932 42 H 9.200103 8.613384 10.358222 9.839421 10.653465 43 H 2.912053 4.306075 4.244355 5.304304 5.282363 44 H 9.836884 8.470233 10.611369 9.353081 10.392793 45 H 1.080720 3.393856 2.125885 3.863357 3.379175 46 H 3.382961 1.079671 3.861809 2.141549 3.387566 47 H 2.140455 3.862475 1.080256 3.399362 2.151748 48 H 3.863081 2.141762 3.399510 1.080387 2.150478 31 32 33 34 35 31 C 0.000000 32 H 9.762829 0.000000 33 H 8.360096 3.320056 0.000000 34 H 9.902932 2.563535 1.772947 0.000000 35 H 8.156540 3.051395 4.241480 4.684962 0.000000 36 H 9.894548 2.503401 4.718347 4.514179 1.770885 37 H 8.969347 2.478902 4.893339 4.822903 1.768325 38 H 8.702016 4.021984 2.543580 3.481275 3.450873 39 H 10.409465 4.276459 4.487336 4.650387 3.448511 40 H 13.896696 4.516809 6.118569 4.700888 6.460543 41 H 12.875919 5.764797 6.551635 6.203079 5.490202 42 H 11.953365 4.688366 3.630974 2.540610 6.707446 43 H 6.615560 5.156671 4.591638 5.163431 5.903120 44 H 11.416315 6.843446 4.767676 5.174229 7.099919 45 H 4.570868 6.832984 5.882246 6.912885 6.648878 46 H 4.585525 5.544568 4.536000 5.969338 3.696695 47 H 2.667202 8.936548 7.687196 8.988272 8.117327 48 H 2.667142 8.014140 6.733574 8.306325 5.957771 36 37 38 39 40 36 H 0.000000 37 H 1.767849 0.000000 38 H 3.932747 4.790696 0.000000 39 H 3.058031 4.606856 2.382704 0.000000 40 H 4.984135 6.186591 5.967724 4.938566 0.000000 41 H 4.437092 6.202326 4.707862 2.494032 4.285709 42 H 6.209424 6.991063 4.556532 5.336825 4.233386 43 H 6.831598 5.668586 6.561872 8.232966 9.340317 44 H 7.100432 8.263431 3.738263 4.569279 6.585067 45 H 7.976933 6.747983 7.396765 9.197992 11.164860 46 H 5.418320 4.825708 4.410431 5.907764 9.448033 47 H 9.678824 8.505179 8.774911 10.627112 13.255614 48 H 7.721901 7.091504 6.475998 7.965303 11.865997 41 42 43 44 45 41 H 0.000000 42 H 6.126902 0.000000 43 H 10.392368 7.464653 0.000000 44 H 5.468064 4.155697 9.287071 0.000000 45 H 11.555224 9.184278 2.251836 10.238002 0.000000 46 H 8.366412 8.080988 4.772719 7.743987 4.281486 47 H 13.084223 11.154186 4.693822 11.519539 2.449455 48 H 10.389821 10.286852 6.321838 9.388647 4.943708 46 47 48 46 H 0.000000 47 H 4.942061 0.000000 48 H 2.474802 4.290620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899502 0.0621185 0.0603496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8451261358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8053041209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000383 0.000347 0.000650 Rot= 1.000000 -0.000108 -0.000003 0.000020 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3642 237. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2782 2557. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752248 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043009 -0.000023205 0.000081039 2 9 0.000032837 0.000011194 0.000022210 3 9 0.000021702 0.000001382 -0.000000068 4 8 -0.000000663 -0.000003462 0.000028122 5 7 -0.000004152 -0.000067489 -0.000011841 6 7 -0.000069401 0.000042042 -0.000025130 7 7 -0.000002606 -0.000018415 0.000043910 8 7 -0.000046099 0.000031209 0.000026606 9 7 0.000049399 0.000013080 0.000002447 10 6 -0.000008866 0.000066757 -0.000029494 11 6 0.000009274 -0.000064156 -0.000004011 12 6 -0.000009248 -0.000001424 -0.000018805 13 6 0.000019708 -0.000024780 0.000120055 14 6 0.000003079 0.000014992 0.000029571 15 6 0.000018284 -0.000026397 -0.000082054 16 6 0.000019216 0.000024527 -0.000090401 17 6 -0.000056923 -0.000008596 -0.000071344 18 6 0.000070370 0.000005175 0.000019998 19 6 -0.000014557 -0.000005830 -0.000015727 20 6 0.000062847 0.000026236 -0.000007725 21 6 -0.000021510 0.000064626 -0.000019033 22 6 -0.000039645 -0.000006768 -0.000042781 23 6 -0.000052120 -0.000022153 0.000046220 24 6 -0.000037223 0.000004572 -0.000008258 25 6 0.000019445 -0.000010354 -0.000008692 26 6 -0.000024736 0.000003662 0.000022978 27 6 0.000008040 -0.000032593 0.000032062 28 6 0.000043829 0.000009153 -0.000015559 29 6 -0.000001131 0.000018033 -0.000038988 30 6 0.000019578 -0.000002192 0.000039206 31 6 -0.000072125 -0.000003769 -0.000015528 32 1 -0.000009392 0.000033387 -0.000005971 33 1 -0.000004098 -0.000012880 -0.000013918 34 1 0.000011994 0.000000150 0.000024356 35 1 0.000005220 0.000001039 -0.000006710 36 1 -0.000001760 0.000003823 -0.000004790 37 1 0.000000985 -0.000000994 0.000001401 38 1 0.000019538 0.000005785 0.000004710 39 1 -0.000005523 0.000001541 0.000003208 40 1 0.000001776 -0.000001798 0.000001535 41 1 0.000001573 -0.000002654 -0.000000922 42 1 0.000018096 -0.000039189 -0.000011935 43 1 -0.000008042 -0.000021474 0.000000719 44 1 -0.000006931 -0.000000469 0.000013388 45 1 0.000006640 0.000012590 -0.000014028 46 1 0.000001471 0.000006626 -0.000005468 47 1 -0.000008850 0.000000122 -0.000004212 48 1 -0.000002313 -0.000000664 0.000009653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120055 RMS 0.000030281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079169 RMS 0.000017610 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= -1.99D-06 DEPred=-1.84D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.3049D-02 Trust test= 1.08D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00178 0.00410 0.00512 0.00650 0.00774 Eigenvalues --- 0.00944 0.01084 0.01327 0.01572 0.01730 Eigenvalues --- 0.01741 0.01756 0.01777 0.01846 0.02028 Eigenvalues --- 0.02113 0.02121 0.02182 0.02186 0.02203 Eigenvalues --- 0.02223 0.02225 0.02230 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02288 0.02314 0.02319 Eigenvalues --- 0.02331 0.02364 0.02439 0.02525 0.02566 Eigenvalues --- 0.02611 0.02954 0.03977 0.04873 0.05092 Eigenvalues --- 0.05501 0.05674 0.05734 0.05750 0.05958 Eigenvalues --- 0.06565 0.07774 0.08156 0.09223 0.12873 Eigenvalues --- 0.15257 0.15706 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16005 0.16012 0.16054 0.16508 0.16787 Eigenvalues --- 0.17992 0.18879 0.19374 0.22007 0.22355 Eigenvalues --- 0.22428 0.22598 0.23272 0.23621 0.23979 Eigenvalues --- 0.24292 0.24440 0.24628 0.24918 0.24991 Eigenvalues --- 0.24997 0.25121 0.25427 0.25629 0.26477 Eigenvalues --- 0.27503 0.28268 0.29122 0.29770 0.30425 Eigenvalues --- 0.31435 0.32527 0.33191 0.33930 0.34932 Eigenvalues --- 0.34967 0.35019 0.35038 0.35271 0.35793 Eigenvalues --- 0.35892 0.35930 0.35937 0.36021 0.36064 Eigenvalues --- 0.36144 0.36200 0.36343 0.36447 0.36499 Eigenvalues --- 0.36919 0.40132 0.41391 0.42150 0.42890 Eigenvalues --- 0.43446 0.44678 0.45845 0.46354 0.46952 Eigenvalues --- 0.47373 0.47658 0.47858 0.48073 0.48292 Eigenvalues --- 0.48705 0.49182 0.49401 0.51353 0.52434 Eigenvalues --- 0.53297 0.53774 0.55624 0.57136 0.60929 Eigenvalues --- 0.63777 0.65671 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.59706087D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58024 0.61998 -0.92795 -0.56018 0.10979 RFO-DIIS coefs: 0.08765 -0.03488 0.03355 0.06244 0.02937 Iteration 1 RMS(Cart)= 0.00282527 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29471 0.00006 0.00067 -0.00020 0.00047 3.29518 R2 3.23291 -0.00003 -0.00008 -0.00003 -0.00011 3.23280 R3 2.55533 0.00003 0.00014 -0.00000 0.00014 2.55547 R4 2.53212 -0.00002 -0.00023 0.00008 -0.00015 2.53197 R5 2.65712 -0.00001 -0.00027 0.00017 -0.00010 2.65702 R6 1.83610 -0.00000 -0.00012 0.00006 -0.00006 1.83605 R7 2.55149 -0.00004 -0.00020 0.00007 -0.00013 2.55136 R8 2.73063 -0.00000 -0.00042 0.00025 -0.00017 2.73046 R9 2.53046 0.00002 0.00019 -0.00010 0.00009 2.53055 R10 2.44716 -0.00002 -0.00011 0.00002 -0.00009 2.44707 R11 2.59938 0.00004 0.00027 -0.00010 0.00017 2.59955 R12 2.49510 0.00001 0.00000 0.00002 0.00002 2.49512 R13 2.49587 0.00001 -0.00009 0.00008 -0.00001 2.49585 R14 2.55483 0.00002 0.00022 -0.00010 0.00012 2.55495 R15 2.19104 0.00004 0.00009 -0.00004 0.00006 2.19110 R16 2.93572 0.00003 0.00050 -0.00023 0.00028 2.93599 R17 2.91680 -0.00003 -0.00014 0.00005 -0.00010 2.91670 R18 2.88461 -0.00003 0.00038 -0.00036 0.00002 2.88462 R19 2.88390 -0.00003 0.00008 -0.00015 -0.00007 2.88384 R20 2.83478 -0.00002 0.00004 -0.00007 -0.00003 2.83474 R21 2.06077 -0.00001 -0.00008 0.00008 -0.00000 2.06077 R22 2.05704 -0.00001 -0.00004 0.00001 -0.00003 2.05701 R23 2.05135 0.00002 -0.00023 0.00016 -0.00007 2.05128 R24 2.62683 -0.00008 -0.00009 -0.00010 -0.00019 2.62663 R25 2.63067 0.00006 0.00043 -0.00020 0.00023 2.63090 R26 2.05403 0.00001 0.00009 -0.00005 0.00004 2.05407 R27 2.05734 0.00000 -0.00015 0.00011 -0.00005 2.05729 R28 2.05689 0.00000 -0.00006 0.00006 -0.00001 2.05688 R29 2.60835 0.00001 -0.00012 0.00010 -0.00002 2.60833 R30 2.62328 -0.00003 -0.00020 0.00005 -0.00015 2.62313 R31 2.04022 -0.00001 -0.00004 0.00004 -0.00001 2.04022 R32 2.58615 -0.00001 -0.00012 0.00005 -0.00007 2.58608 R33 2.77133 -0.00002 0.00010 -0.00012 -0.00003 2.77130 R34 2.61417 -0.00002 0.00014 -0.00013 0.00001 2.61418 R35 2.03878 0.00000 0.00007 -0.00005 0.00002 2.03880 R36 2.61166 0.00005 0.00018 -0.00003 0.00015 2.61182 R37 2.04012 0.00000 0.00008 -0.00006 0.00002 2.04015 R38 2.03549 -0.00000 -0.00007 0.00004 -0.00003 2.03546 R39 2.03389 -0.00000 0.00007 -0.00006 0.00001 2.03390 R40 2.64352 0.00001 0.00012 -0.00007 0.00005 2.64357 R41 2.64306 -0.00002 0.00043 -0.00036 0.00007 2.64313 R42 2.03531 -0.00000 -0.00004 0.00003 -0.00002 2.03529 R43 2.61000 0.00003 -0.00007 0.00011 0.00004 2.61004 R44 2.04227 -0.00002 -0.00009 0.00002 -0.00006 2.04220 R45 2.61164 0.00001 -0.00021 0.00017 -0.00004 2.61160 R46 2.04028 0.00000 -0.00017 0.00012 -0.00004 2.04024 R47 2.64359 -0.00001 0.00025 -0.00022 0.00003 2.64362 R48 2.04139 -0.00001 0.00000 -0.00003 -0.00002 2.04136 R49 2.64127 0.00001 0.00015 -0.00008 0.00006 2.64133 R50 2.04164 -0.00001 0.00004 -0.00006 -0.00002 2.04162 R51 2.69640 -0.00001 -0.00028 0.00017 -0.00010 2.69630 A1 1.56012 -0.00002 -0.00012 -0.00002 -0.00014 1.55998 A2 1.86487 0.00002 -0.00058 0.00059 0.00001 1.86488 A3 2.09312 0.00000 -0.00026 0.00013 -0.00013 2.09299 A4 1.91265 -0.00002 0.00019 -0.00023 -0.00004 1.91261 A5 2.26833 0.00002 0.00021 0.00005 0.00026 2.26859 A6 1.95379 -0.00002 0.00003 -0.00003 -0.00000 1.95379 A7 1.79019 0.00001 -0.00024 0.00027 0.00004 1.79023 A8 1.79160 -0.00004 -0.00023 0.00011 -0.00012 1.79148 A9 1.87173 -0.00001 0.00002 0.00015 0.00017 1.87190 A10 1.89709 0.00000 -0.00005 0.00019 0.00014 1.89723 A11 1.92953 0.00003 -0.00006 0.00008 0.00001 1.92955 A12 1.92159 0.00003 -0.00022 0.00003 -0.00018 1.92141 A13 1.91220 -0.00002 -0.00023 -0.00021 -0.00044 1.91176 A14 1.93078 -0.00003 0.00052 -0.00022 0.00030 1.93108 A15 1.93833 0.00001 0.00016 -0.00001 0.00015 1.93848 A16 1.94773 0.00002 -0.00012 0.00010 -0.00001 1.94772 A17 1.85450 -0.00002 -0.00039 0.00004 -0.00036 1.85415 A18 1.92334 -0.00003 -0.00026 0.00008 -0.00019 1.92315 A19 1.91338 0.00001 0.00020 -0.00004 0.00016 1.91354 A20 1.88438 0.00001 0.00043 -0.00018 0.00025 1.88463 A21 1.92867 -0.00002 -0.00025 0.00025 0.00001 1.92868 A22 1.90195 0.00002 -0.00021 0.00016 -0.00006 1.90189 A23 1.88089 -0.00001 0.00042 -0.00015 0.00026 1.88115 A24 1.89087 -0.00001 0.00032 -0.00042 -0.00009 1.89077 A25 1.95374 0.00001 -0.00005 0.00013 0.00008 1.95382 A26 1.90718 -0.00000 -0.00024 0.00004 -0.00020 1.90697 A27 2.13862 -0.00005 0.00045 -0.00028 0.00017 2.13879 A28 2.11074 0.00005 -0.00026 0.00019 -0.00007 2.11066 A29 2.03383 -0.00001 -0.00019 0.00010 -0.00010 2.03373 A30 1.91628 0.00001 0.00022 -0.00019 0.00004 1.91632 A31 1.93000 -0.00000 -0.00001 0.00003 0.00003 1.93003 A32 1.92191 -0.00001 -0.00015 0.00007 -0.00008 1.92183 A33 1.90187 -0.00000 0.00005 -0.00000 0.00005 1.90192 A34 1.89813 0.00000 -0.00006 0.00003 -0.00003 1.89810 A35 1.89514 0.00000 -0.00006 0.00005 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0.00004 0.00001 0.00008 0.00009 1.92623 A55 2.14157 -0.00006 -0.00053 0.00004 -0.00048 2.14109 A56 2.21545 0.00002 0.00052 -0.00012 0.00040 2.21585 A57 1.92396 0.00004 0.00021 0.00000 0.00021 1.92417 A58 2.10815 -0.00003 -0.00013 -0.00006 -0.00019 2.10796 A59 2.25108 -0.00000 -0.00008 0.00006 -0.00002 2.25106 A60 2.06727 0.00001 0.00008 -0.00000 0.00008 2.06734 A61 2.08342 -0.00000 0.00003 -0.00002 0.00002 2.08344 A62 2.13250 -0.00001 -0.00012 0.00002 -0.00010 2.13240 A63 2.12443 0.00000 -0.00041 0.00033 -0.00008 2.12435 A64 2.08364 0.00001 0.00029 -0.00020 0.00009 2.08373 A65 2.07511 -0.00001 0.00012 -0.00014 -0.00001 2.07510 A66 2.00398 0.00001 0.00027 -0.00024 0.00003 2.00401 A67 2.12303 0.00000 -0.00020 0.00021 0.00001 2.12304 A68 2.15616 -0.00001 -0.00007 0.00003 -0.00005 2.15612 A69 2.10838 0.00000 -0.00007 0.00009 0.00001 2.10840 A70 2.09916 0.00001 0.00013 -0.00006 0.00007 2.09923 A71 2.07562 -0.00001 -0.00005 -0.00003 -0.00008 2.07554 A72 2.10852 0.00001 0.00002 0.00002 0.00004 2.10856 A73 2.07312 -0.00000 0.00020 -0.00016 0.00005 2.07317 A74 2.10154 -0.00001 -0.00022 0.00013 -0.00009 2.10145 A75 2.09053 -0.00001 -0.00017 0.00011 -0.00006 2.09047 A76 2.10021 0.00000 -0.00011 0.00010 -0.00001 2.10020 A77 2.09244 0.00001 0.00028 -0.00020 0.00008 2.09251 A78 2.09029 -0.00001 -0.00025 0.00018 -0.00007 2.09022 A79 2.10091 0.00000 -0.00001 0.00001 0.00000 2.10091 A80 2.09199 0.00001 0.00026 -0.00019 0.00007 2.09206 A81 2.09353 0.00001 0.00035 -0.00026 0.00009 2.09362 A82 2.09415 -0.00000 -0.00026 0.00015 -0.00012 2.09403 A83 2.09550 -0.00000 -0.00009 0.00011 0.00002 2.09553 A84 3.14218 -0.00005 0.00165 -0.00163 0.00002 3.14221 A85 3.14190 0.00000 -0.00002 0.00002 0.00000 3.14191 D1 0.00565 0.00000 -0.00013 0.00021 0.00008 0.00574 D2 -3.13016 0.00000 -0.00064 0.00077 0.00013 -3.13003 D3 -0.00514 -0.00000 0.00006 -0.00012 -0.00006 -0.00521 D4 3.13501 0.00001 0.00066 -0.00010 0.00056 3.13557 D5 -2.88679 -0.00000 -0.00048 0.00008 -0.00040 -2.88719 D6 -0.80977 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-0.00000 0.00013 -0.00010 0.00003 -0.00399 D25 3.13225 -0.00000 0.00026 -0.00028 -0.00002 3.13224 D26 0.01727 0.00000 -0.00027 0.00031 0.00004 0.01731 D27 -3.13117 0.00001 0.00076 -0.00001 0.00075 -3.13042 D28 -0.00811 -0.00000 0.00008 -0.00013 -0.00005 -0.00816 D29 3.13891 -0.00000 -0.00005 0.00005 -0.00000 3.13891 D30 -0.92213 -0.00000 0.00036 -0.00003 0.00034 -0.92180 D31 1.23145 -0.00002 0.00005 0.00014 0.00019 1.23164 D32 -3.00183 -0.00001 0.00028 -0.00000 0.00028 -3.00155 D33 -2.98329 -0.00001 0.00053 -0.00036 0.00017 -2.98312 D34 -0.82971 -0.00003 0.00022 -0.00019 0.00003 -0.82969 D35 1.22020 -0.00001 0.00045 -0.00034 0.00011 1.22031 D36 1.17274 0.00002 0.00017 0.00003 0.00020 1.17294 D37 -2.95687 0.00000 -0.00014 0.00020 0.00006 -2.95681 D38 -0.90696 0.00001 0.00008 0.00006 0.00014 -0.90682 D39 1.28732 0.00002 0.00167 -0.00014 0.00153 1.28884 D40 -0.79518 0.00001 0.00188 -0.00022 0.00165 -0.79352 D41 -2.89931 0.00001 0.00200 -0.00008 0.00192 -2.89739 D42 -2.95041 0.00003 0.00154 0.00017 0.00171 -2.94870 D43 1.25029 0.00001 0.00175 0.00008 0.00184 1.25212 D44 -0.85385 0.00002 0.00187 0.00023 0.00210 -0.85175 D45 -0.83431 -0.00000 0.00146 -0.00022 0.00123 -0.83308 D46 -2.91681 -0.00001 0.00166 -0.00031 0.00136 -2.91545 D47 1.26225 -0.00001 0.00178 -0.00016 0.00163 1.26387 D48 -3.03973 0.00001 0.00273 -0.00031 0.00241 -3.03732 D49 0.10133 0.00001 0.00322 -0.00010 0.00312 0.10445 D50 1.18428 0.00002 0.00288 -0.00041 0.00247 1.18675 D51 -1.95784 0.00002 0.00337 -0.00019 0.00318 -1.95466 D52 -0.93736 0.00001 0.00296 -0.00017 0.00280 -0.93456 D53 2.20371 0.00002 0.00345 0.00005 0.00350 2.20722 D54 1.12640 0.00001 0.00042 -0.00013 0.00029 1.12668 D55 -0.97282 0.00001 0.00022 -0.00003 0.00019 -0.97263 D56 -3.06729 0.00001 0.00039 -0.00017 0.00022 -3.06707 D57 -1.04110 -0.00000 0.00065 -0.00032 0.00033 -1.04077 D58 -3.14032 -0.00000 0.00045 -0.00021 0.00023 -3.14009 D59 1.04839 -0.00000 0.00062 -0.00035 0.00027 1.04866 D60 -3.11275 -0.00000 0.00015 -0.00012 0.00004 -3.11271 D61 1.07122 -0.00000 -0.00005 -0.00001 -0.00006 1.07116 D62 -1.02326 -0.00000 0.00012 -0.00015 -0.00003 -1.02328 D63 1.84392 0.00001 0.00133 0.00033 0.00167 1.84558 D64 -1.29123 0.00001 0.00076 0.00095 0.00171 -1.28952 D65 -2.27720 0.00001 0.00126 0.00045 0.00171 -2.27549 D66 0.87083 0.00002 0.00069 0.00107 0.00176 0.87259 D67 -0.18789 0.00002 0.00162 0.00034 0.00195 -0.18594 D68 2.96015 0.00002 0.00104 0.00096 0.00200 2.96214 D69 0.00522 0.00001 0.00113 -0.00027 0.00086 0.00608 D70 3.13840 0.00001 0.00049 0.00019 0.00067 3.13907 D71 -3.13587 0.00001 0.00065 -0.00048 0.00018 -3.13569 D72 -0.00269 0.00000 0.00001 -0.00002 -0.00001 -0.00270 D73 -3.14025 -0.00001 -0.00071 0.00001 -0.00071 -3.14096 D74 0.00800 -0.00000 -0.00110 0.00022 -0.00089 0.00712 D75 0.00085 -0.00000 -0.00025 0.00021 -0.00004 0.00081 D76 -3.13409 -0.00000 -0.00064 0.00043 -0.00022 -3.13430 D77 3.13583 -0.00001 -0.00035 0.00029 -0.00006 3.13576 D78 -0.00281 -0.00000 -0.00035 0.00027 -0.00008 -0.00289 D79 0.00253 -0.00000 0.00028 -0.00016 0.00012 0.00265 D80 -3.13611 0.00000 0.00027 -0.00018 0.00010 -3.13601 D81 0.00100 0.00000 0.00018 -0.00021 -0.00003 0.00096 D82 -3.14085 0.00000 0.00015 -0.00001 0.00014 -3.14071 D83 3.13580 -0.00000 0.00058 -0.00043 0.00015 3.13595 D84 -0.00605 0.00000 0.00055 -0.00023 0.00032 -0.00572 D85 0.00392 0.00000 0.00002 0.00001 0.00003 0.00395 D86 -3.13609 -0.00001 -0.00065 -0.00000 -0.00066 -3.13674 D87 3.14141 0.00000 -0.00027 0.00022 -0.00005 3.14136 D88 0.00141 -0.00001 -0.00094 0.00021 -0.00074 0.00067 D89 -3.04162 -0.00003 -0.00316 -0.00075 -0.00392 -3.04554 D90 0.09987 -0.00003 -0.00296 -0.00097 -0.00393 0.09594 D91 0.10422 -0.00003 -0.00286 -0.00097 -0.00383 0.10039 D92 -3.03747 -0.00003 -0.00266 -0.00118 -0.00384 -3.04131 D93 -3.14130 -0.00000 -0.00012 -0.00002 -0.00014 -3.14144 D94 -0.00049 -0.00000 -0.00036 0.00016 -0.00020 -0.00069 D95 -0.00269 -0.00000 -0.00011 -0.00001 -0.00012 -0.00281 D96 3.13812 -0.00000 -0.00035 0.00018 -0.00017 3.13795 D97 3.13961 0.00000 -0.00010 0.00020 0.00010 3.13971 D98 -0.00119 0.00000 0.00014 0.00002 0.00016 -0.00103 D99 -0.00173 -0.00000 -0.00007 0.00000 -0.00007 -0.00180 D100 3.14065 -0.00000 0.00016 -0.00018 -0.00002 3.14064 D101 -3.13816 -0.00000 0.00013 -0.00020 -0.00007 -3.13823 D102 0.01090 -0.00001 -0.00026 -0.00014 -0.00040 0.01050 D103 0.00353 -0.00000 -0.00007 0.00001 -0.00006 0.00347 D104 -3.13059 -0.00000 -0.00046 0.00007 -0.00039 -3.13098 D105 3.13922 0.00000 -0.00011 0.00016 0.00005 3.13927 D106 -0.00057 0.00000 0.00001 0.00011 0.00011 -0.00046 D107 -0.00247 0.00000 0.00009 -0.00005 0.00004 -0.00243 D108 3.14092 -0.00000 0.00020 -0.00010 0.00011 3.14103 D109 -0.00231 0.00000 0.00001 0.00002 0.00003 -0.00228 D110 -3.14002 -0.00000 -0.00013 0.00003 -0.00009 -3.14011 D111 3.13191 0.00000 0.00040 -0.00004 0.00036 3.13227 D112 -0.00580 0.00000 0.00026 -0.00003 0.00023 -0.00556 D113 0.00021 0.00000 -0.00006 0.00006 0.00000 0.00022 D114 -3.14039 -0.00000 -0.00006 -0.00002 -0.00007 -3.14047 D115 3.13997 0.00000 -0.00017 0.00011 -0.00006 3.13991 D116 -0.00063 -0.00000 -0.00017 0.00003 -0.00014 -0.00077 D117 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D118 -3.13977 0.00000 -0.00007 0.00003 -0.00004 -3.13981 D119 3.13772 0.00000 0.00016 -0.00002 0.00014 3.13786 D120 -0.00204 0.00000 0.00007 0.00001 0.00008 -0.00196 D121 0.00104 -0.00000 -0.00000 -0.00003 -0.00003 0.00101 D122 3.14081 -0.00000 0.00009 -0.00007 0.00002 3.14083 D123 -3.14153 0.00000 -0.00000 0.00005 0.00005 -3.14148 D124 -0.00176 0.00000 0.00009 0.00001 0.00010 -0.00166 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.015100 0.000006 NO RMS Displacement 0.002826 0.000004 NO Predicted change in Energy=-6.199446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744857 -1.563407 2.604724 2 9 0 -3.558700 -0.942200 1.734010 3 9 0 -6.923028 -0.958097 -1.509935 4 8 0 -0.781481 0.315494 -1.212980 5 7 0 -2.185736 1.986702 0.809303 6 7 0 1.563920 -1.044613 0.237846 7 7 0 -1.977501 2.727362 -0.300149 8 7 0 -3.800573 3.456662 0.801951 9 7 0 8.658697 0.773451 -1.747245 10 6 0 -1.502672 -0.184186 -0.114281 11 6 0 -0.863670 -1.545614 0.275661 12 6 0 -1.377352 0.814713 1.055647 13 6 0 -2.967853 -0.395963 -0.486472 14 6 0 -0.773348 -2.474955 -0.931413 15 6 0 0.492130 -1.363075 0.891070 16 6 0 -3.929892 -0.767396 0.445458 17 6 0 -3.405662 -0.222619 -1.796639 18 6 0 2.656871 -0.934250 1.065864 19 6 0 -5.261023 -0.962672 0.137081 20 6 0 -4.732549 -0.408548 -2.159443 21 6 0 -3.281476 2.424742 1.442304 22 6 0 2.397496 -1.178678 2.387136 23 6 0 -5.637034 -0.775723 -1.181011 24 6 0 3.953389 -0.573253 0.483306 25 6 0 -2.970923 3.596017 -0.256452 26 6 0 5.124134 -0.555049 1.248807 27 6 0 4.027127 -0.237666 -0.872520 28 6 0 6.334752 -0.208259 0.681553 29 6 0 5.233091 0.109763 -1.451201 30 6 0 6.395557 0.126878 -0.675292 31 6 0 7.644246 0.483685 -1.266288 32 1 0 -1.518677 -1.985335 1.028539 33 1 0 -0.334479 1.115306 1.138988 34 1 0 -1.701106 0.380430 1.996322 35 1 0 -0.098010 -2.052939 -1.671221 36 1 0 -1.754075 -2.610741 -1.384121 37 1 0 -0.394192 -3.448638 -0.626591 38 1 0 -1.022018 1.252313 -1.305225 39 1 0 -2.676579 0.059251 -2.541354 40 1 0 -5.973253 -1.246114 0.896281 41 1 0 -5.065098 -0.273193 -3.177590 42 1 0 -3.649607 1.972735 2.348035 43 1 0 3.072079 -1.153422 3.225412 44 1 0 -3.092377 4.353944 -1.011956 45 1 0 5.094509 -0.819911 2.296114 46 1 0 3.122576 -0.252814 -1.461754 47 1 0 7.234383 -0.198043 1.279454 48 1 0 5.281733 0.368740 -2.498951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434484 0.000000 3 F 8.723146 4.673557 0.000000 4 O 4.520491 4.240223 6.279237 0.000000 5 N 4.941172 3.364310 6.040914 2.975650 0.000000 6 N 2.557758 5.337624 8.665478 3.075011 4.855445 7 N 5.853223 4.483712 6.285254 2.842680 1.350119 8 N 7.007997 4.503024 5.880870 4.800188 2.183698 9 N 9.328955 12.819024 15.679436 9.466368 11.207570 10 C 3.787694 2.866709 5.650402 1.406035 2.456082 11 C 2.830585 3.123152 6.344237 2.384644 3.809185 12 C 3.543849 2.881875 6.362357 2.398113 1.444897 13 C 4.970175 2.361783 4.123940 2.411267 2.822736 14 C 3.954761 4.148735 6.360354 2.804630 4.993127 15 C 1.743736 4.158956 7.804704 2.977701 4.289366 16 C 5.210503 1.352297 3.580334 3.719618 3.280172 17 C 6.196492 3.606480 3.604856 2.741633 3.627706 18 C 2.533718 6.251385 9.920170 4.310134 5.661150 19 C 6.520792 2.334203 2.339860 4.850017 4.313708 20 C 7.350712 4.101424 2.349906 4.126860 4.586604 21 C 5.785145 3.390906 5.781022 4.213007 1.339110 22 C 1.710724 5.996563 10.104850 5.029839 5.789232 23 C 7.461955 3.583927 1.339862 4.976763 4.848072 24 C 3.971839 7.624426 11.064247 5.107470 6.659466 25 C 6.972303 4.990274 6.158758 4.058378 2.083806 26 C 4.693971 8.704994 12.365566 6.457130 7.751635 27 C 4.962068 8.052027 10.992325 4.852279 6.809993 28 C 6.064812 9.976309 13.458589 7.382706 8.799596 29 C 6.276485 9.409983 12.203073 6.022802 7.979459 30 C 6.748776 10.297325 13.388745 7.199622 8.905141 31 C 8.171713 11.685073 14.640477 8.427574 10.158527 32 H 2.790335 2.397398 6.058554 3.295706 4.033622 33 H 3.238650 3.870786 7.397619 2.524136 2.072480 34 H 3.182985 2.295389 6.430704 3.339093 2.055234 35 H 4.385633 4.980534 6.914156 2.507308 5.179797 36 H 4.822080 3.970320 5.428179 3.088378 5.112135 37 H 3.910617 4.676407 7.043351 3.829169 5.900368 38 H 5.132039 4.526322 6.304739 0.971595 2.522854 39 H 6.389160 4.478815 4.486775 2.328440 3.896523 40 H 6.939197 2.573756 2.602864 5.817396 4.980357 41 H 8.297914 5.180793 2.588835 4.749275 5.412316 42 H 5.646370 2.980291 5.847135 4.863478 2.123867 43 H 2.443216 6.799715 11.061819 6.058627 6.583508 44 H 7.925893 5.983889 6.568078 4.657223 3.121348 45 H 4.423516 8.672309 12.606597 6.937589 7.942899 46 H 4.889524 7.438253 10.070446 3.953040 6.192843 47 H 6.762730 10.828252 14.449590 8.410115 9.681570 48 H 7.096755 9.888872 12.316446 6.198316 8.326189 6 7 8 9 10 6 N 0.000000 7 N 5.201817 0.000000 8 N 7.025488 2.251687 0.000000 9 N 7.588267 10.910571 12.997363 0.000000 10 C 3.204421 2.955862 4.401774 10.336201 0.000000 11 C 2.479037 4.453145 5.824530 10.007281 1.553661 12 C 3.574489 2.420038 3.593920 10.420181 1.543450 13 C 4.634906 3.281870 4.146828 11.753031 1.526477 14 C 2.979239 5.377042 6.881332 10.009056 2.539141 15 C 1.294933 4.924404 6.454852 8.844108 2.525816 16 C 5.504719 4.071989 4.241047 12.870693 2.558289 17 C 5.432454 3.602986 4.521696 12.105509 2.540310 18 C 1.375622 6.062244 7.813344 6.844833 4.388295 19 C 6.826178 4.958733 4.701646 14.153565 3.846352 20 C 6.767355 4.569595 4.957649 13.449628 3.829508 21 C 6.079885 2.197287 1.320748 12.468669 3.520456 22 C 2.309171 6.451298 7.900333 7.752841 4.738925 23 C 7.344331 5.141955 5.021734 14.390569 4.310543 24 C 2.447855 6.832519 8.744466 5.378558 5.502461 25 C 6.507271 1.320363 1.352019 12.059743 4.057821 26 C 3.733207 7.975381 9.795096 4.820205 6.775699 27 C 2.819834 6.721202 8.816167 4.820679 5.581797 28 C 4.863867 8.869902 10.778264 3.501933 7.877763 29 C 4.200985 7.756893 9.893711 3.501843 6.873446 30 C 5.054793 8.775611 10.827316 2.586299 7.924235 31 C 6.447362 9.927010 12.004170 1.159480 9.243337 32 H 3.318517 4.917870 5.905398 10.903890 2.133174 33 H 3.013508 2.714657 4.196350 9.451160 2.150358 34 H 3.972830 3.295187 3.911200 11.022444 2.193812 35 H 2.724568 5.316352 7.083873 9.201858 2.808803 36 H 4.011562 5.451629 6.766125 10.954928 2.750248 37 H 3.218818 6.384075 7.831177 10.051701 3.485374 38 H 3.787349 2.024573 4.125496 9.702625 1.926890 39 H 5.188863 3.553944 4.897290 11.385481 2.707028 40 H 7.568561 5.760728 5.181268 15.005360 4.704788 41 H 7.496944 5.178440 5.598892 13.837770 4.699219 42 H 6.382644 3.221534 2.148304 13.027047 3.914670 43 H 3.348423 7.279308 8.623190 7.723371 5.746418 44 H 7.237923 2.096518 2.144042 12.306434 4.891585 45 H 4.092922 8.326887 9.982189 5.620587 7.052442 46 H 2.438236 6.020096 8.174018 5.637674 4.818019 47 H 5.827159 9.793465 11.634223 3.483300 8.847532 48 H 4.828018 7.943192 10.144925 3.483208 7.212525 11 12 13 14 15 11 C 0.000000 12 C 2.538384 0.000000 13 C 2.515975 2.524592 0.000000 14 C 1.526060 3.890391 3.055492 0.000000 15 C 1.500081 2.874858 3.847650 2.481765 0.000000 16 C 3.167992 3.064452 1.389955 3.843865 4.484160 17 C 3.536448 3.650429 1.392215 3.570814 4.870031 18 C 3.659562 4.397037 5.859780 4.257851 2.213718 19 C 4.437988 4.368725 2.443073 4.854678 5.816149 20 C 4.710719 4.805260 2.431695 4.631778 6.124870 21 C 4.792762 2.523367 3.431460 5.994353 5.375083 22 C 3.902330 4.471683 6.136550 4.769419 2.429534 23 C 5.049716 5.067249 2.784085 5.158016 6.496550 24 C 4.918604 5.538125 6.991101 5.287717 3.573570 25 C 5.582117 3.463629 3.998603 6.491657 6.156471 26 C 6.146709 6.647020 8.277485 6.574169 4.715542 27 C 5.191237 5.833843 7.007413 5.296555 4.107675 28 C 7.332840 7.788644 9.377525 7.633129 5.959339 29 C 6.549260 7.104871 8.272964 6.559592 5.489279 30 C 7.509855 7.992958 9.379897 7.630749 6.286803 31 C 8.881458 9.321491 10.677010 8.928694 7.695289 32 H 1.090511 2.803743 2.630869 2.153289 2.109372 33 H 2.847082 1.088524 3.443939 4.167630 2.624332 34 H 2.715073 1.085490 2.893389 4.193518 3.011923 35 H 2.152664 4.158840 3.519261 1.086966 2.718366 36 H 2.163837 4.222336 2.680349 1.088673 3.431997 37 H 2.157769 4.687504 3.995271 1.088455 2.727350 38 H 3.217556 2.427235 2.678328 3.754210 3.735854 39 H 3.714539 3.898349 2.124759 3.554771 4.883161 40 H 5.155842 5.039317 3.415727 5.647081 6.466444 41 H 5.585337 5.718680 3.414033 5.320919 6.973136 42 H 4.943173 2.859095 3.756322 6.229734 5.514015 43 H 4.934062 5.327183 7.129699 5.814891 3.485577 44 H 6.436604 4.443247 4.780508 7.212367 7.011027 45 H 6.333148 6.789384 8.539566 6.898394 4.842629 46 H 4.536529 5.265574 6.169683 4.516347 3.699689 47 H 8.270551 8.673970 10.355834 8.613711 6.853183 48 H 7.009222 7.561578 8.525873 6.870792 6.118146 16 17 18 19 20 16 C 0.000000 17 C 2.366135 0.000000 18 C 6.618021 6.742007 0.000000 19 C 1.380267 2.780164 7.972232 0.000000 20 C 2.749280 1.388102 8.079759 2.420818 0.000000 21 C 3.406449 4.185056 6.832898 4.134826 4.806842 22 C 6.631373 7.217664 1.368496 7.985131 8.491291 23 C 2.357924 2.379904 8.594326 1.383366 1.382114 24 C 7.885763 7.712116 1.466510 9.229133 9.080571 25 C 4.522353 4.140429 7.344652 5.116744 4.770875 26 C 9.092076 9.063259 2.502928 10.452443 10.430332 27 C 8.082811 7.490032 2.473896 9.370947 8.855354 28 C 10.282573 10.050737 3.768497 11.633038 11.427884 29 C 9.398243 8.652044 3.749998 10.667669 10.004211 30 C 10.424524 9.871346 4.258566 11.735541 11.239401 31 C 11.766731 11.085152 5.685365 13.061675 12.441015 32 H 2.763570 3.827468 4.305970 3.980664 4.793586 33 H 4.117347 4.454224 3.626873 5.439912 5.704805 34 H 2.947910 4.201872 4.646085 4.234820 5.204086 35 H 4.562485 3.782375 4.041346 5.578112 4.941794 36 H 3.388135 2.932753 5.316907 4.162796 3.784453 37 H 4.565033 4.565651 4.300644 5.518085 5.514810 38 H 3.949664 2.845816 4.892581 4.995554 4.154057 39 H 3.342931 1.079636 6.514964 3.859753 2.142827 40 H 2.146564 3.859000 8.637422 1.078886 3.402692 41 H 3.828760 2.159470 8.835876 3.391285 1.079598 42 H 3.347638 4.696532 7.061600 4.012678 5.211586 43 H 7.543525 8.249153 2.209996 8.889025 9.511242 44 H 5.390140 4.653901 8.083080 5.855742 5.166065 45 H 9.212356 9.453057 2.732886 10.579169 10.797790 46 H 7.323903 6.536891 2.658964 8.564163 7.887586 47 H 11.209851 11.075808 4.641254 12.570793 12.453024 48 H 9.737268 8.735776 4.614714 10.948562 10.050139 21 22 23 24 25 21 C 0.000000 22 C 6.791764 0.000000 23 C 4.761661 8.800439 0.000000 24 C 7.889925 2.532176 9.735870 0.000000 25 C 2.086648 7.655469 5.203370 8.116413 0.000000 26 C 8.920250 3.019811 11.034285 1.398916 9.221014 27 C 8.115571 3.763849 9.684042 1.398685 8.003085 28 C 9.999163 4.399172 12.129090 2.417315 10.096928 29 C 9.285975 4.943026 10.909477 2.417945 8.993733 30 C 10.169039 5.202637 12.076990 2.792260 9.997065 31 C 11.422590 6.606008 13.341131 4.219078 11.108024 32 H 4.767330 4.222901 4.827643 5.677566 5.908613 33 H 3.239044 3.779408 6.088963 4.654779 3.879693 34 H 2.642671 4.402510 5.188801 5.930603 4.126430 35 H 6.314912 4.843774 5.705468 4.821338 6.493528 36 H 5.973083 5.788673 4.299525 6.341435 6.424656 37 H 6.863915 4.693484 5.910943 5.329275 7.510241 38 H 3.745484 5.588947 5.042492 5.593408 3.223524 39 H 4.672363 7.181136 3.363333 7.314718 4.220915 40 H 4.584647 8.502743 2.156259 9.957988 5.812832 41 H 5.639466 9.352881 2.136814 9.737828 5.281041 42 H 1.077117 6.819119 4.894696 8.231939 3.143090 43 H 7.506690 1.076293 9.767696 2.938104 8.437916 44 H 3.127454 8.503084 5.728642 8.726734 1.077028 45 H 9.022964 2.722292 11.280885 2.156216 9.542914 46 H 7.524276 4.024540 8.779693 2.139203 7.307324 47 H 10.839225 5.058071 13.117202 3.396992 10.995553 48 H 9.648273 5.881086 11.057406 3.397897 9.140594 26 27 28 29 30 26 C 0.000000 27 C 2.409187 0.000000 28 C 1.381172 2.782291 0.000000 29 C 2.782784 1.382001 2.421453 0.000000 30 C 2.404932 2.404423 1.398943 1.397732 0.000000 31 C 3.708859 3.709306 2.446966 2.446973 1.426819 32 H 6.798615 6.117541 8.059451 7.491656 8.366575 33 H 5.709519 4.990021 6.814670 6.222382 7.040028 34 H 6.929488 6.436222 8.163957 7.748662 8.529816 35 H 6.167741 4.577106 7.093576 5.757285 6.921697 36 H 7.646433 6.270209 8.687235 7.498408 8.626326 37 H 6.507065 5.469816 7.582215 6.708838 7.673811 38 H 6.896725 5.282152 7.759035 6.360277 7.528867 39 H 8.694470 6.914683 9.574068 7.984601 9.262311 40 H 11.124471 10.205549 12.353552 11.529580 12.543620 41 H 11.112735 9.379934 12.035522 10.448912 11.737468 42 H 9.196550 8.613367 10.354773 9.839064 10.651432 43 H 2.911349 4.306249 4.243771 5.304368 5.282061 44 H 9.834648 8.472877 10.609073 9.355181 10.392416 45 H 1.080686 3.393900 2.125825 3.863401 3.379111 46 H 3.383005 1.079648 3.861843 2.141459 3.387491 47 H 2.140454 3.862520 1.080244 3.399469 2.151799 48 H 3.863148 2.141738 3.399615 1.080378 2.150542 31 32 33 34 35 31 C 0.000000 32 H 9.763270 0.000000 33 H 8.357294 3.320918 0.000000 34 H 9.899035 2.562563 1.772775 0.000000 35 H 8.157264 3.051486 4.241577 4.684237 0.000000 36 H 9.895342 2.503492 4.718555 4.514123 1.770909 37 H 8.971559 2.478947 4.893917 4.821769 1.768319 38 H 8.700370 4.021876 2.542766 3.481601 3.451439 39 H 10.407947 4.273781 4.488385 4.652440 3.444923 40 H 13.896229 4.517432 6.118087 4.701806 6.462315 41 H 12.874523 5.761949 6.552826 6.205886 5.487130 42 H 11.951223 4.684896 3.631398 2.540825 6.706289 43 H 6.615150 5.156876 4.594011 5.162041 5.902171 44 H 11.415720 6.842997 4.766690 5.174377 7.102747 45 H 4.570693 6.833680 5.878598 6.907321 6.649989 46 H 4.585427 5.544764 4.537273 5.968852 3.695470 47 H 2.667123 8.937194 7.683248 8.982845 8.118566 48 H 2.667234 8.014389 6.733038 8.304677 5.957458 36 37 38 39 40 36 H 0.000000 37 H 1.767825 0.000000 38 H 3.932597 4.790997 0.000000 39 H 3.052714 4.602271 2.385158 0.000000 40 H 4.986372 6.188390 5.966866 4.938560 0.000000 41 H 4.432102 6.197452 4.709502 2.494061 4.285760 42 H 6.207276 6.988377 4.557361 5.339881 4.227045 43 H 6.831057 5.667537 6.563221 8.232450 9.340850 44 H 7.101858 8.264925 3.740656 4.577808 6.580385 45 H 7.978365 6.751166 7.394299 9.195859 11.164073 46 H 5.417340 4.824774 4.412207 5.907039 9.448866 47 H 9.680296 8.508498 8.772244 10.625062 13.254695 48 H 7.721577 7.091843 6.476338 7.964440 11.866342 41 42 43 44 45 41 H 0.000000 42 H 6.130280 0.000000 43 H 10.391674 7.464832 0.000000 44 H 5.476495 4.155744 9.289074 0.000000 45 H 11.553265 9.179386 2.250566 10.234119 0.000000 46 H 8.365554 8.082699 4.773173 7.749205 4.281553 47 H 13.082359 11.149681 4.693003 11.515777 2.449363 48 H 10.388914 10.287609 6.322016 9.392482 4.943743 46 47 48 46 H 0.000000 47 H 4.942083 0.000000 48 H 2.474685 4.290738 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898781 0.0621225 0.0603601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8653320479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8255103944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000068 0.000311 0.000185 Rot= 1.000000 -0.000138 0.000000 0.000012 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3462 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3647 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752312 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003114 -0.000000075 -0.000034981 2 9 0.000033532 -0.000033164 -0.000008521 3 9 -0.000024996 -0.000002265 -0.000010383 4 8 -0.000003474 0.000028804 0.000007139 5 7 -0.000043033 0.000029144 0.000013396 6 7 0.000009237 0.000043787 0.000005941 7 7 0.000010572 0.000002510 -0.000016870 8 7 -0.000005921 -0.000009757 -0.000000714 9 7 -0.000007848 -0.000003571 0.000031732 10 6 -0.000028327 -0.000031020 0.000012166 11 6 0.000006325 0.000017743 -0.000029564 12 6 0.000012975 -0.000023280 -0.000013888 13 6 0.000017531 0.000008348 -0.000017335 14 6 0.000003514 0.000004621 0.000025387 15 6 0.000000272 -0.000029613 0.000014787 16 6 0.000022301 0.000012283 -0.000016865 17 6 0.000016671 -0.000001974 0.000023637 18 6 0.000023566 0.000024578 -0.000011839 19 6 -0.000054054 -0.000008122 -0.000036727 20 6 -0.000012563 0.000000226 -0.000003933 21 6 0.000019459 -0.000017257 0.000000752 22 6 -0.000012195 -0.000028784 0.000003447 23 6 0.000044902 -0.000002633 0.000044340 24 6 -0.000020659 -0.000005261 -0.000029284 25 6 0.000017480 -0.000014398 0.000012113 26 6 -0.000013878 0.000018485 -0.000017135 27 6 -0.000002213 -0.000032069 0.000064696 28 6 -0.000012611 0.000002035 -0.000033590 29 6 0.000027937 0.000008937 0.000002200 30 6 0.000005040 -0.000007169 0.000046815 31 6 0.000016885 0.000023976 -0.000070439 32 1 -0.000013103 0.000013030 0.000020909 33 1 0.000011290 -0.000011286 -0.000021343 34 1 -0.000014637 0.000009536 0.000037736 35 1 -0.000004195 0.000004471 0.000001907 36 1 -0.000011890 -0.000001959 -0.000015580 37 1 0.000002374 -0.000006811 -0.000002743 38 1 0.000007001 0.000003336 0.000007401 39 1 -0.000002048 -0.000001958 -0.000004992 40 1 0.000008467 -0.000000485 -0.000002386 41 1 0.000002010 0.000001350 0.000006887 42 1 -0.000006745 0.000011030 0.000011571 43 1 -0.000007018 -0.000010984 -0.000004020 44 1 -0.000006927 0.000003282 0.000008461 45 1 0.000004236 0.000004205 0.000005302 46 1 -0.000015233 0.000003016 -0.000006387 47 1 -0.000000193 0.000001922 -0.000005785 48 1 0.000003296 0.000003240 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070439 RMS 0.000019498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056288 RMS 0.000015420 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.42D-07 DEPred=-6.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00166 0.00390 0.00455 0.00619 0.00815 Eigenvalues --- 0.00929 0.01092 0.01325 0.01580 0.01733 Eigenvalues --- 0.01750 0.01768 0.01773 0.01846 0.02029 Eigenvalues --- 0.02111 0.02120 0.02181 0.02186 0.02206 Eigenvalues --- 0.02223 0.02225 0.02230 0.02240 0.02255 Eigenvalues --- 0.02260 0.02284 0.02288 0.02314 0.02319 Eigenvalues --- 0.02331 0.02402 0.02441 0.02525 0.02569 Eigenvalues --- 0.02651 0.03037 0.04004 0.04903 0.05142 Eigenvalues --- 0.05541 0.05675 0.05748 0.05955 0.06032 Eigenvalues --- 0.06624 0.07814 0.08217 0.09238 0.13004 Eigenvalues --- 0.15200 0.15699 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16005 0.16036 0.16063 0.16516 0.16786 Eigenvalues --- 0.17982 0.18854 0.19951 0.21999 0.22347 Eigenvalues --- 0.22433 0.22606 0.23268 0.23597 0.24124 Eigenvalues --- 0.24287 0.24480 0.24659 0.24935 0.24994 Eigenvalues --- 0.25011 0.25147 0.25494 0.25900 0.26435 Eigenvalues --- 0.27829 0.28509 0.29450 0.30025 0.30400 Eigenvalues --- 0.31763 0.32500 0.33120 0.34160 0.34934 Eigenvalues --- 0.34970 0.35046 0.35103 0.35282 0.35807 Eigenvalues --- 0.35921 0.35932 0.35937 0.36028 0.36080 Eigenvalues --- 0.36146 0.36220 0.36344 0.36465 0.36518 Eigenvalues --- 0.37448 0.40355 0.41521 0.42157 0.42889 Eigenvalues --- 0.43457 0.44879 0.45881 0.46261 0.46976 Eigenvalues --- 0.47382 0.47577 0.47999 0.48154 0.48352 Eigenvalues --- 0.48771 0.49370 0.49586 0.52164 0.53008 Eigenvalues --- 0.53420 0.53890 0.55655 0.57398 0.61118 Eigenvalues --- 0.64398 0.65705 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.69968340D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14048 0.28941 -0.13386 -0.05756 -0.24172 RFO-DIIS coefs: -0.04228 0.04935 0.04662 -0.05959 0.00915 Iteration 1 RMS(Cart)= 0.00455457 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29518 -0.00004 0.00018 -0.00014 0.00004 3.29523 R2 3.23280 -0.00001 -0.00014 0.00009 -0.00005 3.23275 R3 2.55547 0.00001 -0.00005 0.00004 -0.00001 2.55546 R4 2.53197 0.00003 0.00004 -0.00002 0.00002 2.53200 R5 2.65702 0.00000 -0.00008 0.00006 -0.00003 2.65699 R6 1.83605 -0.00000 -0.00004 0.00004 0.00001 1.83605 R7 2.55136 0.00001 -0.00015 0.00013 -0.00002 2.55133 R8 2.73046 0.00002 -0.00003 0.00008 0.00005 2.73050 R9 2.53055 -0.00001 0.00002 -0.00003 -0.00002 2.53053 R10 2.44707 0.00001 0.00004 -0.00005 -0.00001 2.44706 R11 2.59955 -0.00001 0.00012 -0.00008 0.00004 2.59959 R12 2.49512 -0.00001 0.00001 -0.00002 -0.00001 2.49511 R13 2.49585 -0.00000 0.00004 -0.00003 0.00002 2.49587 R14 2.55495 0.00000 0.00009 -0.00008 0.00002 2.55496 R15 2.19110 -0.00002 0.00006 -0.00005 0.00000 2.19110 R16 2.93599 -0.00003 0.00008 -0.00006 0.00002 2.93602 R17 2.91670 -0.00000 -0.00004 -0.00001 -0.00005 2.91665 R18 2.88462 -0.00004 0.00015 -0.00018 -0.00003 2.88459 R19 2.88384 -0.00002 -0.00002 -0.00000 -0.00002 2.88381 R20 2.83474 -0.00001 0.00000 -0.00002 -0.00002 2.83473 R21 2.06077 0.00002 -0.00009 0.00007 -0.00002 2.06074 R22 2.05701 0.00001 -0.00003 0.00004 0.00001 2.05702 R23 2.05128 0.00003 -0.00009 0.00012 0.00003 2.05131 R24 2.62663 -0.00003 0.00004 -0.00006 -0.00002 2.62661 R25 2.63090 -0.00002 0.00013 -0.00013 0.00000 2.63091 R26 2.05407 -0.00001 0.00004 -0.00005 -0.00001 2.05406 R27 2.05729 0.00002 -0.00007 0.00007 -0.00000 2.05729 R28 2.05688 0.00001 -0.00003 0.00003 0.00000 2.05689 R29 2.60833 0.00003 -0.00003 0.00005 0.00002 2.60835 R30 2.62313 0.00001 -0.00004 0.00004 -0.00000 2.62313 R31 2.04022 0.00000 -0.00002 0.00002 0.00000 2.04022 R32 2.58608 0.00001 -0.00002 0.00003 0.00001 2.58609 R33 2.77130 -0.00002 0.00004 -0.00004 -0.00000 2.77130 R34 2.61418 -0.00004 0.00003 -0.00006 -0.00002 2.61416 R35 2.03880 -0.00001 0.00003 -0.00003 -0.00000 2.03880 R36 2.61182 0.00000 0.00004 -0.00003 0.00001 2.61182 R37 2.04015 -0.00001 0.00002 -0.00003 -0.00000 2.04014 R38 2.03546 0.00000 -0.00005 0.00005 -0.00000 2.03545 R39 2.03390 -0.00001 0.00002 -0.00003 -0.00001 2.03389 R40 2.64357 -0.00001 0.00010 -0.00007 0.00003 2.64360 R41 2.64313 -0.00005 0.00014 -0.00016 -0.00003 2.64311 R42 2.03529 0.00000 -0.00003 0.00003 -0.00000 2.03529 R43 2.61004 0.00001 -0.00002 0.00002 -0.00000 2.61004 R44 2.04220 0.00001 -0.00006 0.00005 -0.00001 2.04219 R45 2.61160 0.00003 -0.00005 0.00007 0.00002 2.61162 R46 2.04024 0.00002 -0.00008 0.00007 -0.00001 2.04023 R47 2.64362 -0.00003 0.00009 -0.00010 -0.00001 2.64361 R48 2.04136 -0.00000 -0.00001 0.00001 -0.00001 2.04136 R49 2.64133 -0.00002 0.00007 -0.00008 -0.00002 2.64131 R50 2.04162 -0.00001 -0.00000 -0.00001 -0.00001 2.04161 R51 2.69630 0.00003 -0.00014 0.00013 -0.00000 2.69629 A1 1.55998 0.00000 -0.00004 0.00003 -0.00000 1.55997 A2 1.86488 0.00000 -0.00037 0.00036 -0.00001 1.86487 A3 2.09299 -0.00004 -0.00005 0.00005 -0.00001 2.09299 A4 1.91261 0.00001 0.00010 -0.00007 0.00003 1.91264 A5 2.26859 0.00002 0.00005 -0.00000 0.00005 2.26864 A6 1.95379 0.00000 -0.00007 0.00010 0.00003 1.95381 A7 1.79023 -0.00001 -0.00018 0.00017 -0.00000 1.79022 A8 1.79148 0.00000 -0.00028 0.00028 0.00001 1.79149 A9 1.87190 0.00003 -0.00036 0.00025 -0.00012 1.87178 A10 1.89723 -0.00004 -0.00010 0.00002 -0.00008 1.89715 A11 1.92955 0.00001 0.00006 0.00009 0.00015 1.92970 A12 1.92141 0.00001 0.00029 -0.00010 0.00019 1.92159 A13 1.91176 -0.00004 0.00008 -0.00004 0.00004 1.91180 A14 1.93108 0.00004 0.00002 -0.00019 -0.00017 1.93091 A15 1.93848 0.00001 -0.00007 0.00006 -0.00001 1.93847 A16 1.94772 0.00000 -0.00000 0.00000 0.00000 1.94773 A17 1.85415 -0.00001 -0.00002 0.00004 0.00002 1.85417 A18 1.92315 -0.00000 -0.00015 0.00013 -0.00002 1.92314 A19 1.91354 0.00000 -0.00001 -0.00001 -0.00002 1.91352 A20 1.88463 -0.00000 0.00026 -0.00024 0.00002 1.88465 A21 1.92868 -0.00002 -0.00016 0.00006 -0.00010 1.92858 A22 1.90189 0.00001 -0.00018 0.00016 -0.00002 1.90187 A23 1.88115 -0.00000 0.00009 -0.00015 -0.00006 1.88109 A24 1.89077 -0.00003 0.00038 -0.00029 0.00008 1.89086 A25 1.95382 0.00004 -0.00002 0.00009 0.00007 1.95390 A26 1.90697 0.00000 -0.00013 0.00014 0.00001 1.90699 A27 2.13879 -0.00004 0.00008 -0.00017 -0.00009 2.13870 A28 2.11066 0.00004 -0.00003 0.00011 0.00009 2.11075 A29 2.03373 0.00001 -0.00005 0.00006 0.00001 2.03374 A30 1.91632 -0.00001 0.00029 -0.00022 0.00006 1.91638 A31 1.93003 0.00001 -0.00009 0.00009 -0.00000 1.93002 A32 1.92183 0.00000 -0.00010 0.00007 -0.00002 1.92181 A33 1.90192 -0.00000 -0.00001 0.00001 0.00000 1.90192 A34 1.89810 0.00000 -0.00008 0.00004 -0.00004 1.89806 A35 1.89514 -0.00000 -0.00002 0.00002 0.00000 1.89514 A36 1.98672 0.00000 0.00001 -0.00003 -0.00002 1.98670 A37 2.11787 -0.00002 0.00008 -0.00007 0.00001 2.11787 A38 2.17858 0.00001 -0.00009 0.00011 0.00001 2.17859 A39 2.07536 -0.00004 0.00011 -0.00013 -0.00002 2.07534 A40 2.04802 0.00003 -0.00012 0.00014 0.00001 2.04804 A41 2.15977 0.00001 0.00001 -0.00001 0.00001 2.15977 A42 2.12926 -0.00001 0.00005 -0.00006 -0.00001 2.12925 A43 2.05927 0.00001 0.00007 -0.00001 0.00006 2.05933 A44 2.09464 0.00000 -0.00012 0.00007 -0.00005 2.09459 A45 2.00010 -0.00001 -0.00001 -0.00004 -0.00005 2.00005 A46 2.07494 -0.00003 0.00026 -0.00023 0.00004 2.07498 A47 2.20814 0.00004 -0.00026 0.00027 0.00001 2.20815 A48 2.04417 -0.00002 0.00001 -0.00002 -0.00001 2.04416 A49 2.11368 0.00000 -0.00001 0.00001 -0.00000 2.11367 A50 2.12534 0.00001 0.00001 0.00001 0.00002 2.12535 A51 2.06703 0.00001 -0.00005 0.00005 0.00000 2.06703 A52 2.12250 -0.00000 -0.00004 0.00002 -0.00002 2.12248 A53 2.09365 -0.00000 0.00008 -0.00007 0.00002 2.09367 A54 1.92623 -0.00001 0.00009 -0.00012 -0.00002 1.92620 A55 2.14109 0.00002 -0.00013 0.00018 0.00005 2.14114 A56 2.21585 -0.00001 0.00004 -0.00006 -0.00002 2.21583 A57 1.92417 0.00000 0.00010 -0.00005 0.00005 1.92422 A58 2.10796 -0.00001 -0.00016 0.00005 -0.00011 2.10785 A59 2.25106 0.00001 0.00006 -0.00000 0.00006 2.25112 A60 2.06734 0.00000 -0.00001 0.00002 0.00000 2.06735 A61 2.08344 -0.00001 -0.00001 0.00000 -0.00001 2.08343 A62 2.13240 0.00000 0.00003 -0.00002 0.00001 2.13241 A63 2.12435 0.00003 -0.00021 0.00025 0.00003 2.12438 A64 2.08373 -0.00002 0.00023 -0.00019 0.00004 2.08377 A65 2.07510 -0.00002 -0.00001 -0.00006 -0.00007 2.07503 A66 2.00401 0.00001 0.00026 -0.00027 -0.00001 2.00400 A67 2.12304 0.00000 -0.00016 0.00017 0.00001 2.12305 A68 2.15612 -0.00001 -0.00010 0.00009 -0.00000 2.15612 A69 2.10840 0.00000 0.00001 0.00002 0.00003 2.10843 A70 2.09923 0.00000 0.00010 -0.00003 0.00007 2.09929 A71 2.07554 -0.00001 -0.00010 0.00000 -0.00010 2.07544 A72 2.10856 0.00001 0.00007 -0.00002 0.00006 2.10862 A73 2.07317 -0.00001 0.00017 -0.00014 0.00003 2.07320 A74 2.10145 -0.00000 -0.00024 0.00015 -0.00009 2.10137 A75 2.09047 0.00001 -0.00009 0.00011 0.00002 2.09048 A76 2.10020 -0.00000 -0.00008 0.00006 -0.00002 2.10018 A77 2.09251 -0.00001 0.00018 -0.00017 0.00001 2.09252 A78 2.09022 0.00001 -0.00014 0.00014 -0.00000 2.09022 A79 2.10091 -0.00000 -0.00003 0.00002 -0.00002 2.10089 A80 2.09206 -0.00001 0.00018 -0.00016 0.00002 2.09208 A81 2.09362 -0.00002 0.00017 -0.00020 -0.00003 2.09360 A82 2.09403 0.00002 -0.00010 0.00011 0.00001 2.09404 A83 2.09553 -0.00000 -0.00007 0.00009 0.00002 2.09554 A84 3.14221 -0.00006 0.00079 -0.00080 -0.00000 3.14220 A85 3.14191 0.00000 -0.00005 0.00024 0.00019 3.14210 D1 0.00574 -0.00001 -0.00005 -0.00007 -0.00012 0.00562 D2 -3.13003 -0.00000 -0.00033 0.00025 -0.00008 -3.13011 D3 -0.00521 0.00000 -0.00002 0.00013 0.00011 -0.00510 D4 3.13557 0.00001 0.00057 0.00004 0.00061 3.13618 D5 -2.88719 -0.00000 -0.00083 0.00070 -0.00013 -2.88732 D6 -0.81022 0.00000 -0.00075 0.00073 -0.00002 -0.81024 D7 1.31264 0.00002 -0.00074 0.00055 -0.00019 1.31245 D8 3.02660 0.00000 0.00055 -0.00023 0.00032 3.02692 D9 0.01476 -0.00000 -0.00020 -0.00002 -0.00022 0.01454 D10 -1.01252 0.00003 0.00012 0.00047 0.00059 -1.01193 D11 1.06311 -0.00001 0.00038 0.00025 0.00063 1.06373 D12 3.13065 -0.00001 0.00018 0.00042 0.00060 3.13125 D13 1.96930 0.00003 0.00104 0.00021 0.00126 1.97056 D14 -2.23826 -0.00001 0.00130 -0.00001 0.00129 -2.23697 D15 -0.17071 -0.00000 0.00110 0.00016 0.00126 -0.16945 D16 -0.02120 0.00000 0.00025 0.00003 0.00029 -0.02091 D17 3.12623 0.00001 0.00001 0.00019 0.00020 3.12643 D18 -3.01591 0.00001 -0.00058 0.00027 -0.00032 -3.01623 D19 0.13152 0.00001 -0.00082 0.00042 -0.00041 0.13111 D20 -0.00452 0.00001 0.00011 -0.00001 0.00010 -0.00442 D21 3.13101 0.00000 0.00040 -0.00035 0.00005 3.13106 D22 0.00036 -0.00000 -0.00013 0.00012 -0.00001 0.00035 D23 -3.13740 -0.00001 -0.00038 -0.00015 -0.00053 -3.13793 D24 -0.00399 -0.00000 0.00008 0.00001 0.00009 -0.00390 D25 3.13224 0.00000 0.00018 -0.00006 0.00012 3.13236 D26 0.01731 -0.00000 -0.00019 -0.00003 -0.00022 0.01710 D27 -3.13042 -0.00001 0.00006 -0.00019 -0.00012 -3.13055 D28 -0.00816 0.00000 0.00006 0.00001 0.00008 -0.00809 D29 3.13891 0.00000 -0.00003 0.00008 0.00004 3.13895 D30 -0.92180 -0.00002 -0.00119 -0.00008 -0.00128 -0.92307 D31 1.23164 -0.00001 -0.00143 0.00013 -0.00130 1.23034 D32 -3.00155 -0.00002 -0.00113 -0.00013 -0.00126 -3.00281 D33 -2.98312 0.00001 -0.00103 -0.00019 -0.00122 -2.98434 D34 -0.82969 0.00002 -0.00127 0.00002 -0.00124 -0.83093 D35 1.22031 0.00001 -0.00096 -0.00024 -0.00120 1.21910 D36 1.17294 -0.00001 -0.00129 0.00014 -0.00115 1.17179 D37 -2.95681 -0.00001 -0.00153 0.00036 -0.00117 -2.95798 D38 -0.90682 -0.00001 -0.00123 0.00009 -0.00113 -0.90795 D39 1.28884 -0.00002 -0.00005 -0.00015 -0.00019 1.28865 D40 -0.79352 -0.00000 0.00003 -0.00019 -0.00016 -0.79368 D41 -2.89739 -0.00001 -0.00005 -0.00023 -0.00028 -2.89767 D42 -2.94870 -0.00000 -0.00038 0.00010 -0.00027 -2.94897 D43 1.25212 0.00001 -0.00030 0.00006 -0.00024 1.25188 D44 -0.85175 0.00000 -0.00038 0.00002 -0.00036 -0.85211 D45 -0.83308 -0.00002 -0.00007 -0.00014 -0.00022 -0.83330 D46 -2.91545 -0.00001 -0.00000 -0.00019 -0.00019 -2.91564 D47 1.26387 -0.00002 -0.00008 -0.00023 -0.00031 1.26356 D48 -3.03732 -0.00001 -0.00078 -0.00014 -0.00092 -3.03824 D49 0.10445 -0.00000 -0.00082 -0.00014 -0.00097 0.10349 D50 1.18675 -0.00003 -0.00042 -0.00047 -0.00089 1.18586 D51 -1.95466 -0.00002 -0.00046 -0.00047 -0.00094 -1.95559 D52 -0.93456 -0.00004 -0.00084 -0.00019 -0.00103 -0.93559 D53 2.20722 -0.00003 -0.00089 -0.00019 -0.00108 2.20614 D54 1.12668 0.00000 -0.00027 0.00004 -0.00023 1.12646 D55 -0.97263 0.00001 -0.00039 0.00012 -0.00027 -0.97290 D56 -3.06707 0.00000 -0.00025 -0.00001 -0.00025 -3.06732 D57 -1.04077 -0.00000 -0.00011 -0.00010 -0.00021 -1.04098 D58 -3.14009 -0.00000 -0.00023 -0.00002 -0.00025 -3.14034 D59 1.04866 -0.00000 -0.00009 -0.00015 -0.00024 1.04842 D60 -3.11271 -0.00000 -0.00034 0.00012 -0.00022 -3.11293 D61 1.07116 -0.00000 -0.00046 0.00020 -0.00026 1.07090 D62 -1.02328 -0.00000 -0.00032 0.00008 -0.00024 -1.02353 D63 1.84558 0.00000 -0.00221 0.00014 -0.00207 1.84351 D64 -1.28952 0.00000 -0.00252 0.00050 -0.00202 -1.29154 D65 -2.27549 0.00001 -0.00241 0.00031 -0.00210 -2.27759 D66 0.87259 0.00001 -0.00271 0.00067 -0.00204 0.87055 D67 -0.18594 0.00001 -0.00235 0.00023 -0.00212 -0.18805 D68 2.96214 0.00001 -0.00265 0.00059 -0.00206 2.96008 D69 0.00608 -0.00002 0.00014 -0.00031 -0.00016 0.00592 D70 3.13907 0.00000 -0.00004 -0.00002 -0.00006 3.13901 D71 -3.13569 -0.00003 0.00019 -0.00031 -0.00012 -3.13581 D72 -0.00270 -0.00001 -0.00000 -0.00002 -0.00002 -0.00272 D73 -3.14096 -0.00000 0.00003 0.00006 0.00009 -3.14087 D74 0.00712 -0.00000 -0.00003 0.00019 0.00016 0.00727 D75 0.00081 0.00001 -0.00001 0.00006 0.00005 0.00086 D76 -3.13430 0.00001 -0.00007 0.00019 0.00011 -3.13419 D77 3.13576 0.00002 -0.00015 0.00023 0.00008 3.13584 D78 -0.00289 0.00002 -0.00018 0.00024 0.00006 -0.00283 D79 0.00265 0.00000 0.00003 -0.00006 -0.00002 0.00263 D80 -3.13601 -0.00000 0.00001 -0.00005 -0.00004 -3.13605 D81 0.00096 -0.00000 -0.00001 -0.00002 -0.00004 0.00093 D82 -3.14071 -0.00000 0.00005 -0.00005 0.00000 -3.14071 D83 3.13595 -0.00000 0.00005 -0.00016 -0.00010 3.13584 D84 -0.00572 -0.00000 0.00012 -0.00019 -0.00007 -0.00579 D85 0.00395 -0.00000 0.00009 -0.00017 -0.00008 0.00387 D86 -3.13674 -0.00001 -0.00056 -0.00007 -0.00063 -3.13737 D87 3.14136 0.00000 0.00037 0.00012 0.00049 -3.14134 D88 0.00067 0.00000 -0.00028 0.00022 -0.00006 0.00061 D89 -3.04554 -0.00002 -0.00416 -0.00033 -0.00449 -3.05003 D90 0.09594 -0.00002 -0.00424 -0.00036 -0.00459 0.09135 D91 0.10039 -0.00002 -0.00444 -0.00063 -0.00507 0.09532 D92 -3.04131 -0.00003 -0.00452 -0.00066 -0.00518 -3.04649 D93 -3.14144 0.00000 -0.00005 0.00007 0.00002 -3.14142 D94 -0.00069 0.00000 -0.00006 0.00009 0.00004 -0.00065 D95 -0.00281 0.00000 -0.00002 0.00006 0.00004 -0.00277 D96 3.13795 0.00001 -0.00003 0.00009 0.00006 3.13800 D97 3.13971 0.00000 0.00004 -0.00003 0.00000 3.13972 D98 -0.00103 -0.00000 0.00005 -0.00006 -0.00001 -0.00104 D99 -0.00180 0.00000 -0.00003 -0.00000 -0.00003 -0.00183 D100 3.14064 -0.00000 -0.00002 -0.00003 -0.00005 3.14059 D101 -3.13823 -0.00000 -0.00025 -0.00009 -0.00033 -3.13856 D102 0.01050 -0.00001 -0.00061 -0.00001 -0.00062 0.00988 D103 0.00347 -0.00000 -0.00017 -0.00006 -0.00023 0.00325 D104 -3.13098 -0.00000 -0.00053 0.00002 -0.00052 -3.13150 D105 3.13927 0.00000 0.00024 0.00006 0.00030 3.13956 D106 -0.00046 0.00000 0.00021 0.00003 0.00023 -0.00022 D107 -0.00243 0.00000 0.00016 0.00003 0.00019 -0.00224 D108 3.14103 0.00000 0.00013 -0.00000 0.00013 3.14116 D109 -0.00228 0.00000 0.00006 0.00005 0.00011 -0.00218 D110 -3.14011 0.00000 -0.00007 0.00003 -0.00004 -3.14015 D111 3.13227 0.00000 0.00042 -0.00003 0.00039 3.13266 D112 -0.00556 0.00000 0.00029 -0.00004 0.00025 -0.00532 D113 0.00022 0.00000 -0.00005 0.00001 -0.00004 0.00018 D114 -3.14047 -0.00000 -0.00012 -0.00000 -0.00012 -3.14059 D115 3.13991 0.00000 -0.00002 0.00004 0.00002 3.13993 D116 -0.00077 0.00000 -0.00009 0.00003 -0.00006 -0.00083 D117 0.00001 0.00000 0.00006 -0.00001 0.00005 0.00006 D118 -3.13981 -0.00000 0.00003 -0.00003 -0.00000 -3.13981 D119 3.13786 0.00000 0.00019 0.00000 0.00019 3.13805 D120 -0.00196 0.00000 0.00016 -0.00001 0.00015 -0.00181 D121 0.00101 -0.00000 -0.00006 -0.00002 -0.00008 0.00093 D122 3.14083 -0.00000 -0.00003 0.00000 -0.00003 3.14080 D123 -3.14148 0.00000 0.00001 -0.00001 -0.00000 -3.14148 D124 -0.00166 0.00000 0.00004 0.00001 0.00005 -0.00162 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.028397 0.000006 NO RMS Displacement 0.004554 0.000004 NO Predicted change in Energy=-3.103873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745303 -1.559632 2.605005 2 9 0 -3.559250 -0.947100 1.732258 3 9 0 -6.921653 -0.959567 -1.513718 4 8 0 -0.781203 0.318927 -1.210315 5 7 0 -2.188964 1.986529 0.812073 6 7 0 1.564597 -1.043580 0.237605 7 7 0 -1.980517 2.728097 -0.296717 8 7 0 -3.804447 3.455752 0.805045 9 7 0 8.661007 0.765838 -1.749865 10 6 0 -1.503041 -0.182742 -0.112967 11 6 0 -0.863090 -1.544071 0.275811 12 6 0 -1.379854 0.814960 1.058173 13 6 0 -2.967705 -0.395363 -0.486648 14 6 0 -0.772384 -2.472397 -0.931999 15 6 0 0.492706 -1.361142 0.891094 16 6 0 -3.929896 -0.769835 0.443892 17 6 0 -3.404894 -0.219714 -1.796715 18 6 0 2.657566 -0.932607 1.065552 19 6 0 -5.260637 -0.965908 0.134292 20 6 0 -4.731364 -0.406283 -2.160711 21 6 0 -3.285075 2.423714 1.445003 22 6 0 2.398035 -1.175628 2.387057 23 6 0 -5.636045 -0.776522 -1.183612 24 6 0 3.954341 -0.573150 0.482617 25 6 0 -2.974382 3.596231 -0.252894 26 6 0 5.124172 -0.549343 1.249390 27 6 0 4.029383 -0.244917 -0.874922 28 6 0 6.335112 -0.204494 0.681641 29 6 0 5.235674 0.100546 -1.454119 30 6 0 6.397211 0.123127 -0.676975 31 6 0 7.646242 0.477899 -1.268468 32 1 0 -1.517668 -1.984821 1.028442 33 1 0 -0.337344 1.116383 1.143073 34 1 0 -1.704391 0.379478 1.998043 35 1 0 -0.097641 -2.049312 -1.671731 36 1 0 -1.753147 -2.608673 -1.384477 37 1 0 -0.392304 -3.445988 -0.628027 38 1 0 -1.022585 1.255614 -1.301714 39 1 0 -2.675688 0.064438 -2.540442 40 1 0 -5.973003 -1.251787 0.892448 41 1 0 -5.063423 -0.269130 -3.178775 42 1 0 -3.653338 1.971026 2.350340 43 1 0 3.072616 -1.150199 3.225322 44 1 0 -3.095888 4.354587 -1.007958 45 1 0 5.093615 -0.808009 2.298213 46 1 0 3.125589 -0.264230 -1.465187 47 1 0 7.233981 -0.189900 1.280590 48 1 0 5.285267 0.353713 -2.503239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434644 0.000000 3 F 8.723885 4.673571 0.000000 4 O 4.518392 4.240177 6.279469 0.000000 5 N 4.939614 3.366096 6.040458 2.975355 0.000000 6 N 2.557760 5.338268 8.665485 3.075008 4.858065 7 N 5.851044 4.485110 6.284488 2.842027 1.350107 8 N 7.006723 4.506102 5.881214 4.800141 2.183679 9 N 9.329045 12.821624 15.679671 9.468167 11.214967 10 C 3.786588 2.866547 5.650391 1.406021 2.455998 11 C 2.830603 3.122002 6.344308 2.384541 3.809286 12 C 3.542270 2.882536 6.362005 2.398013 1.444921 13 C 4.969937 2.361754 4.123943 2.411368 2.822503 14 C 3.955618 4.146254 6.359289 2.805179 4.993046 15 C 1.743759 4.159007 7.804941 2.976809 4.290046 16 C 5.210727 1.352290 3.580342 3.719687 3.280845 17 C 6.196343 3.606462 3.604867 2.741853 3.626537 18 C 2.533737 6.252480 9.920423 4.309413 5.663432 19 C 6.521369 2.334216 2.339861 4.850165 4.314099 20 C 7.350929 4.101408 2.349913 4.127100 4.585499 21 C 5.784168 3.394123 5.781463 4.213101 1.339101 22 C 1.710696 5.997519 10.105410 5.028154 5.789677 23 C 7.462472 3.583918 1.339874 4.976969 4.847637 24 C 3.971851 7.625975 11.064444 5.107563 6.663384 25 C 6.970407 4.992469 6.158402 4.058005 2.083789 26 C 4.693918 8.705929 12.365475 6.455811 7.752667 27 C 4.962213 8.054676 10.992906 4.855116 6.818588 28 C 6.064791 9.977658 13.458513 7.382100 8.802128 29 C 6.276632 9.412824 12.203606 6.025773 7.988605 30 C 6.748861 10.299559 13.388970 7.200862 8.911337 31 C 8.171798 11.687517 14.640698 8.429145 10.165426 32 H 2.790587 2.395889 6.059437 3.295704 4.033494 33 H 3.235803 3.871147 7.397381 2.524160 2.072489 34 H 3.182696 2.295856 6.430034 3.339087 2.055225 35 H 4.386435 4.978428 6.912282 2.507731 5.179857 36 H 4.822728 3.966973 5.426759 3.089636 5.111815 37 H 3.912159 4.673857 7.042666 3.829476 5.900349 38 H 5.129668 4.526765 6.304838 0.971598 2.522453 39 H 6.388772 4.478823 4.486755 2.328750 3.894957 40 H 6.939975 2.573775 2.602876 5.817520 4.981175 41 H 8.298121 5.180774 2.588849 4.749532 5.410858 42 H 5.646100 2.984348 5.848180 4.863831 2.123888 43 H 2.443115 6.800892 11.062561 6.056825 6.583848 44 H 7.923777 5.985931 6.567534 4.656744 3.121333 45 H 4.423446 8.672470 12.606366 6.934929 7.940656 46 H 4.889815 7.441575 10.071391 3.958290 6.204539 47 H 6.762631 10.829183 14.449309 8.408727 9.682367 48 H 7.096923 9.892272 12.317174 6.202816 8.337956 6 7 8 9 10 6 N 0.000000 7 N 5.203738 0.000000 8 N 7.027988 2.251684 0.000000 9 N 7.588351 10.918065 13.005797 0.000000 10 C 3.205362 2.955459 4.402029 10.338623 0.000000 11 C 2.479035 4.452848 5.824938 10.007371 1.553673 12 C 3.577331 2.420044 3.593954 10.426236 1.543423 13 C 4.635352 3.281253 4.147252 11.754618 1.526462 14 C 2.978418 5.376645 6.881401 10.007194 2.539132 15 C 1.294930 4.924389 6.455649 8.844199 2.525820 16 C 5.505174 4.072359 4.242848 12.872518 2.558201 17 C 5.432592 3.601172 4.520824 12.106176 2.540359 18 C 1.375643 6.063691 7.815573 6.844896 4.388833 19 C 6.826458 4.958894 4.703347 14.154899 3.846298 20 C 6.767363 4.567929 4.956834 13.449843 3.829530 21 C 6.082702 2.197296 1.320756 12.476563 3.520871 22 C 2.309156 6.450847 7.900837 7.752951 4.738600 23 C 7.344415 5.141189 5.022116 14.391151 4.310519 24 C 2.447900 6.835798 8.748418 5.378622 5.503650 25 C 6.509283 1.320357 1.352027 12.067905 4.057716 26 C 3.733438 7.975505 9.795840 4.820211 6.775719 27 C 2.819708 6.729936 8.825313 4.820694 5.584995 28 C 4.864057 8.871695 10.780691 3.501936 7.878358 29 C 4.200924 7.766404 9.903788 3.501855 6.876716 30 C 5.054881 8.781617 10.834049 2.586299 7.926263 31 C 6.447446 9.933891 12.011884 1.159483 9.245595 32 H 3.318390 4.917507 5.905854 10.903694 2.133194 33 H 3.017067 2.714892 4.196155 9.458451 2.150399 34 H 3.976244 3.295175 3.911131 11.028942 2.193854 35 H 2.723985 5.315968 7.083824 9.200277 2.808732 36 H 4.010996 5.451242 6.766025 10.953331 2.750351 37 H 3.217195 6.383692 7.831376 10.047907 3.485369 38 H 3.788048 2.023823 4.125263 9.706322 1.926870 39 H 5.188956 3.551429 4.895650 11.385852 2.707183 40 H 7.568856 5.761382 5.183743 15.006894 4.704707 41 H 7.496805 5.176286 5.597373 13.837375 4.699252 42 H 6.385792 3.221552 2.148298 13.034848 3.915402 43 H 3.348424 7.278743 8.623603 7.723588 5.746023 44 H 7.239596 2.096517 2.144047 12.314793 4.891373 45 H 4.093357 8.323525 9.979215 5.620518 7.051285 46 H 2.437946 6.032551 8.186430 5.637636 4.822796 47 H 5.827392 9.793344 11.634596 3.483317 8.847463 48 H 4.827840 7.956008 10.158263 3.483251 7.216808 11 12 13 14 15 11 C 0.000000 12 C 2.538536 0.000000 13 C 2.516004 2.524406 0.000000 14 C 1.526048 3.890569 3.054806 0.000000 15 C 1.500073 2.875729 3.847771 2.481735 0.000000 16 C 3.167490 3.064577 1.389944 3.842093 4.484310 17 C 3.536956 3.649894 1.392215 3.571054 4.870160 18 C 3.659590 4.399410 5.860173 4.257431 2.213752 19 C 4.437648 4.368698 2.443077 4.852927 5.816349 20 C 4.711130 4.804713 2.431687 4.631639 6.125045 21 C 4.793365 2.523409 3.432084 5.994636 5.376205 22 C 3.902313 4.472228 6.136624 4.769622 2.429527 23 C 5.049767 5.066910 2.784076 5.156986 6.496751 24 C 4.918648 5.541819 6.991839 5.286796 3.573612 25 C 5.582095 3.463651 3.998438 6.491396 6.156699 26 C 6.146922 6.648327 8.277440 6.574646 4.715705 27 C 5.191174 5.841237 7.009468 5.293571 4.107659 28 C 7.333026 7.791134 9.377832 7.633068 5.959481 29 C 6.549225 7.112469 8.275105 6.556631 5.489290 30 C 7.509948 7.998257 9.381189 7.629212 6.286897 31 C 8.881548 9.327234 10.678469 8.926966 7.695379 32 H 1.090498 2.803329 2.631441 2.153256 2.109370 33 H 2.847204 1.088527 3.443860 4.168276 2.624996 34 H 2.715495 1.085507 2.893101 4.193683 3.013690 35 H 2.152695 4.159387 3.518129 1.086960 2.718484 36 H 2.163824 4.222221 2.679550 1.088671 3.431969 37 H 2.157742 4.687666 3.994871 1.088458 2.727188 38 H 3.217493 2.427114 2.678349 3.754645 3.735228 39 H 3.715386 3.897756 2.124797 3.556007 4.883281 40 H 5.155277 5.039436 3.415725 5.644903 6.466633 41 H 5.585914 5.718012 3.414018 5.321222 6.973298 42 H 4.944195 2.859180 3.757445 6.230381 5.515652 43 H 4.934018 5.327558 7.129795 5.815114 3.485550 44 H 6.436429 4.443267 4.780190 7.211945 7.010988 45 H 6.333580 6.788044 8.538771 6.900319 4.842965 46 H 4.536367 5.275511 6.172760 4.511594 3.699642 47 H 8.270787 8.675101 10.355662 8.614361 6.853343 48 H 7.009065 7.571014 8.528734 6.866646 6.118077 16 17 18 19 20 16 C 0.000000 17 C 2.366132 0.000000 18 C 6.618732 6.741974 0.000000 19 C 1.380278 2.780175 7.972847 0.000000 20 C 2.749269 1.388101 8.079733 2.420816 0.000000 21 C 3.408339 4.184592 6.835486 4.136465 4.806435 22 C 6.631988 7.217458 1.368499 7.985874 8.491314 23 C 2.357914 2.379909 8.594596 1.383354 1.382117 24 C 7.886785 7.712238 1.466509 9.229920 9.080557 25 C 4.523389 4.138859 7.346258 5.117615 4.769368 26 C 9.092502 9.062692 2.502965 10.452810 10.429806 27 C 8.084859 7.491250 2.473913 9.372450 8.856071 28 C 10.283313 10.050383 3.768539 11.633604 11.427449 29 C 9.400409 8.653286 3.750039 10.669251 10.004899 30 C 10.426067 9.871810 4.258629 11.736677 11.239526 31 C 11.768432 11.085726 5.685426 13.062919 12.441183 32 H 2.763464 3.828674 4.305939 3.980893 4.794823 33 H 4.117415 4.453917 3.629580 5.439889 5.704465 34 H 2.947741 4.201301 4.649492 4.234444 5.203386 35 H 4.560602 3.781662 4.041153 5.576021 4.940651 36 H 3.385631 2.933485 5.316599 4.160267 3.784553 37 H 4.563482 4.566222 4.299651 5.516575 5.515104 38 H 3.949942 2.845526 4.892420 4.995834 4.153892 39 H 3.342948 1.079636 6.514668 3.859764 2.142797 40 H 2.146570 3.859009 8.638203 1.078885 3.402694 41 H 3.828747 2.159456 8.835621 3.391284 1.079596 42 H 3.350126 4.696715 7.064649 4.014954 5.211845 43 H 7.544283 8.248927 2.210027 8.889968 9.511302 44 H 5.391024 4.652080 8.084312 5.856495 5.164253 45 H 9.212151 9.451941 2.733005 10.579132 10.796926 46 H 7.326670 6.539045 2.659025 8.566182 7.888957 47 H 11.210198 11.075033 4.641275 12.571065 12.452263 48 H 9.739978 8.737671 4.614727 10.950528 10.051260 21 22 23 24 25 21 C 0.000000 22 C 6.792677 0.000000 23 C 4.762162 8.800875 0.000000 24 C 7.894082 2.532186 9.736180 0.000000 25 C 2.086667 7.655249 5.203042 8.119847 0.000000 26 C 8.921479 3.019660 11.034192 1.398933 9.221129 27 C 8.124343 3.764045 9.684958 1.398671 8.012120 28 C 10.001910 4.399105 12.129097 2.417351 10.098789 29 C 9.295439 4.943223 10.910394 2.417979 9.003765 30 C 10.175567 5.202737 12.077471 2.792323 10.003452 31 C 11.429909 6.606111 13.341662 4.219139 11.115442 32 H 4.767854 4.222955 4.828478 5.677466 5.908636 33 H 3.238734 3.779299 6.088743 4.659322 3.879735 34 H 2.642597 4.404495 5.188176 5.935088 4.126390 35 H 6.315198 4.844118 5.703698 4.820667 6.493141 36 H 5.973080 5.788817 4.298142 6.340727 6.424385 37 H 6.864327 4.693746 5.910292 5.327293 7.510040 38 H 3.745367 5.587362 5.042573 5.594463 3.223045 39 H 4.671328 7.180576 3.363320 7.314554 4.218489 40 H 4.586892 8.503759 2.156256 9.958949 5.814362 41 H 5.638550 9.352731 2.136825 9.737469 5.278814 42 H 1.077116 6.820695 4.895811 8.236383 3.143104 43 H 7.507505 1.076288 9.768271 2.938173 8.437581 44 H 3.127472 8.502505 5.728135 8.729841 1.077028 45 H 9.020780 2.721983 11.280501 2.156268 9.539290 46 H 7.535972 4.024893 8.781114 2.139206 7.320004 47 H 10.840136 5.057896 13.116935 3.397010 10.995319 48 H 9.660450 5.881326 11.058658 3.397907 9.154222 26 27 28 29 30 26 C 0.000000 27 C 2.409137 0.000000 28 C 1.381171 2.782249 0.000000 29 C 2.782759 1.382010 2.421422 0.000000 30 C 2.404938 2.404422 1.398938 1.397724 0.000000 31 C 3.708864 3.709314 2.446967 2.446978 1.426817 32 H 6.798783 6.117176 8.059528 7.491295 8.366433 33 H 5.710876 4.999375 6.817573 6.231843 7.046514 34 H 6.931989 6.443599 8.167468 7.756270 8.535654 35 H 6.168484 4.574175 7.093802 5.754433 6.920415 36 H 7.646935 6.267747 8.687282 7.495888 8.625058 37 H 6.507439 5.464351 7.581599 6.703318 7.670625 38 H 6.895552 5.287356 7.758951 6.365785 7.531680 39 H 8.693525 6.915753 9.573331 7.985678 9.262476 40 H 11.125113 10.207111 12.354390 11.531245 12.544946 41 H 11.111898 9.380163 12.034683 10.449043 11.737079 42 H 9.198317 8.621886 10.357923 9.848205 10.657997 43 H 2.911052 4.306617 4.243649 5.304748 5.282255 44 H 9.834304 8.481900 10.610548 9.365407 10.398737 45 H 1.080681 3.393884 2.125758 3.863372 3.379070 46 H 3.382980 1.079643 3.861797 2.141412 3.387453 47 H 2.140436 3.862474 1.080240 3.399444 2.151797 48 H 3.863118 2.141732 3.399592 1.080373 2.150542 31 32 33 34 35 31 C 0.000000 32 H 9.763096 0.000000 33 H 8.364260 3.320207 0.000000 34 H 9.905257 2.562206 1.772800 0.000000 35 H 8.155805 3.051486 4.242900 4.684859 0.000000 36 H 9.893882 2.503362 4.719010 4.513631 1.770904 37 H 8.968014 2.478981 4.894389 4.822034 1.768290 38 H 8.703707 4.021835 2.542819 3.481504 3.451807 39 H 10.408224 4.275209 4.488065 4.651937 3.445130 40 H 13.897669 4.517283 6.118144 4.701533 6.459948 41 H 12.874119 5.763389 6.552392 6.205097 5.486276 42 H 11.958500 4.685853 3.630940 2.540774 6.706947 43 H 6.615355 5.156896 4.593580 5.163905 5.902547 44 H 11.423219 6.842938 4.766809 5.174340 7.102112 45 H 4.570632 6.834198 5.876474 6.907468 6.652100 46 H 4.585386 5.544227 4.549837 5.978046 3.690310 47 H 2.667135 8.937375 7.684416 8.985178 8.119501 48 H 2.667262 8.013828 6.744703 8.313695 5.953288 36 37 38 39 40 36 H 0.000000 37 H 1.767826 0.000000 38 H 3.933610 4.791260 0.000000 39 H 3.054973 4.603724 2.384554 0.000000 40 H 4.983243 6.186321 5.967247 4.938569 0.000000 41 H 4.432933 6.198234 4.709201 2.493996 4.285768 42 H 6.207514 6.989210 4.557430 5.339534 4.229990 43 H 6.831207 5.667858 6.561453 8.231791 9.342154 44 H 7.101529 8.264544 3.740121 4.574981 6.581850 45 H 7.980147 6.754045 7.390935 9.194337 11.164370 46 H 5.413409 4.816637 4.420860 5.909231 9.450824 47 H 9.680988 8.509122 8.770900 10.623865 13.255289 48 H 7.717943 7.084417 6.484296 7.966296 11.868318 41 42 43 44 45 41 H 0.000000 42 H 6.130069 0.000000 43 H 10.391529 7.466330 0.000000 44 H 5.473792 4.155753 9.288367 0.000000 45 H 11.552196 9.177960 2.249681 10.229913 0.000000 46 H 8.366381 8.093730 4.773744 7.762043 4.281589 47 H 13.081222 11.151129 4.692667 11.515034 2.449241 48 H 10.389402 10.299106 6.322499 9.406733 4.943710 46 47 48 46 H 0.000000 47 H 4.942034 0.000000 48 H 2.474594 4.290729 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899076 0.0620869 0.0603534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7405609009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7007404058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000055 -0.000343 -0.000212 Rot= 1.000000 0.000003 -0.000007 0.000021 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1332 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1460 485. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752353 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007619 -0.000015771 -0.000039123 2 9 0.000015737 -0.000019644 0.000001874 3 9 -0.000017934 -0.000002161 -0.000008665 4 8 -0.000014762 0.000012623 -0.000009705 5 7 -0.000012018 0.000034489 0.000041148 6 7 0.000012684 0.000027646 0.000012334 7 7 -0.000004531 0.000000777 -0.000015233 8 7 0.000009193 0.000000291 0.000002388 9 7 -0.000013448 0.000001208 0.000034855 10 6 -0.000013321 -0.000041096 0.000006430 11 6 -0.000000600 0.000028257 -0.000022436 12 6 0.000010002 -0.000019741 0.000004308 13 6 0.000016216 0.000002375 -0.000025596 14 6 0.000004069 -0.000001127 0.000023425 15 6 0.000005336 -0.000010117 0.000016399 16 6 0.000014268 0.000008425 -0.000012458 17 6 0.000015331 -0.000001111 0.000021446 18 6 0.000011644 0.000014148 -0.000011537 19 6 -0.000041100 -0.000007830 -0.000026025 20 6 -0.000010227 -0.000001551 -0.000000109 21 6 0.000001422 -0.000024662 -0.000028120 22 6 -0.000008151 -0.000017057 0.000007782 23 6 0.000034963 0.000000605 0.000031182 24 6 -0.000010772 -0.000004798 -0.000023244 25 6 0.000002318 -0.000009287 0.000017140 26 6 -0.000010844 0.000015459 -0.000019308 27 6 -0.000003081 -0.000023267 0.000046016 28 6 -0.000020561 0.000001520 -0.000029195 29 6 0.000023507 0.000006970 0.000009864 30 6 0.000006294 -0.000000789 0.000043287 31 6 0.000023718 0.000013613 -0.000074490 32 1 -0.000009741 0.000009798 0.000018154 33 1 0.000010769 -0.000012777 -0.000019692 34 1 -0.000004495 0.000006662 0.000022153 35 1 -0.000002673 0.000008745 0.000000655 36 1 -0.000009798 -0.000001748 -0.000013596 37 1 0.000002068 -0.000005676 -0.000004318 38 1 0.000007580 0.000007912 0.000001583 39 1 0.000001792 0.000001028 -0.000002257 40 1 0.000007430 -0.000001016 -0.000002089 41 1 -0.000000211 0.000001610 0.000006338 42 1 -0.000006631 0.000006535 0.000010368 43 1 -0.000003514 -0.000005543 -0.000004350 44 1 -0.000006275 0.000003626 0.000008857 45 1 0.000001579 0.000002351 0.000007366 46 1 -0.000011228 0.000003341 -0.000002868 47 1 0.000002083 0.000002200 -0.000005226 48 1 0.000003535 0.000004558 0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074490 RMS 0.000016807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055569 RMS 0.000011404 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= -4.09D-07 DEPred=-3.10D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.22D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00392 0.00447 0.00593 0.00810 Eigenvalues --- 0.00884 0.01084 0.01323 0.01583 0.01744 Eigenvalues --- 0.01749 0.01765 0.01833 0.01858 0.02034 Eigenvalues --- 0.02110 0.02121 0.02182 0.02187 0.02205 Eigenvalues --- 0.02222 0.02226 0.02232 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02289 0.02314 0.02319 Eigenvalues --- 0.02331 0.02439 0.02440 0.02528 0.02586 Eigenvalues --- 0.02738 0.03025 0.03999 0.04932 0.05133 Eigenvalues --- 0.05527 0.05680 0.05749 0.05926 0.06009 Eigenvalues --- 0.06632 0.07703 0.08085 0.09279 0.12801 Eigenvalues --- 0.15317 0.15759 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16010 0.16043 0.16049 0.16492 0.16791 Eigenvalues --- 0.18178 0.18875 0.19782 0.22002 0.22391 Eigenvalues --- 0.22448 0.22674 0.23319 0.23612 0.24091 Eigenvalues --- 0.24278 0.24536 0.24751 0.24940 0.24995 Eigenvalues --- 0.25014 0.25223 0.25535 0.25825 0.26533 Eigenvalues --- 0.28036 0.28494 0.29411 0.29930 0.30157 Eigenvalues --- 0.31777 0.32533 0.33294 0.34193 0.34937 Eigenvalues --- 0.34970 0.35044 0.35110 0.35284 0.35842 Eigenvalues --- 0.35896 0.35928 0.35939 0.36022 0.36073 Eigenvalues --- 0.36148 0.36227 0.36346 0.36464 0.36524 Eigenvalues --- 0.36729 0.40343 0.41527 0.42148 0.42891 Eigenvalues --- 0.43469 0.44795 0.45926 0.46240 0.46968 Eigenvalues --- 0.47361 0.47753 0.48002 0.48203 0.48437 Eigenvalues --- 0.48801 0.49371 0.49851 0.50947 0.52764 Eigenvalues --- 0.53366 0.53788 0.55675 0.57422 0.61159 Eigenvalues --- 0.64645 0.65717 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.41898555D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12642 -0.79573 -0.05386 -0.57267 0.31510 RFO-DIIS coefs: -0.05730 -0.05750 0.02421 0.07132 0.00000 Iteration 1 RMS(Cart)= 0.00369440 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29523 -0.00004 0.00030 -0.00024 0.00006 3.29528 R2 3.23275 -0.00000 -0.00020 0.00012 -0.00008 3.23267 R3 2.55546 0.00001 0.00003 0.00002 0.00005 2.55550 R4 2.53200 0.00002 0.00001 -0.00001 0.00000 2.53200 R5 2.65699 0.00001 -0.00008 0.00003 -0.00004 2.65695 R6 1.83605 0.00000 -0.00005 0.00005 -0.00000 1.83605 R7 2.55133 0.00001 -0.00014 0.00011 -0.00003 2.55130 R8 2.73050 0.00002 -0.00007 0.00010 0.00004 2.73054 R9 2.53053 -0.00001 0.00002 -0.00002 0.00000 2.53054 R10 2.44706 0.00000 0.00001 -0.00004 -0.00003 2.44703 R11 2.59959 -0.00001 0.00019 -0.00012 0.00007 2.59966 R12 2.49511 -0.00001 -0.00001 -0.00001 -0.00001 2.49510 R13 2.49587 -0.00001 0.00006 -0.00008 -0.00002 2.49585 R14 2.55496 -0.00001 0.00014 -0.00013 0.00001 2.55498 R15 2.19110 -0.00003 0.00007 -0.00007 -0.00000 2.19110 R16 2.93602 -0.00004 0.00014 -0.00013 0.00000 2.93602 R17 2.91665 0.00001 -0.00011 0.00008 -0.00003 2.91662 R18 2.88459 -0.00003 0.00004 -0.00011 -0.00007 2.88452 R19 2.88381 -0.00001 -0.00006 -0.00001 -0.00007 2.88374 R20 2.83473 -0.00001 -0.00004 0.00001 -0.00002 2.83470 R21 2.06074 0.00002 -0.00007 0.00007 -0.00000 2.06074 R22 2.05702 0.00001 -0.00003 0.00004 0.00002 2.05703 R23 2.05131 0.00002 -0.00004 0.00007 0.00003 2.05134 R24 2.62661 -0.00001 -0.00011 0.00005 -0.00006 2.62655 R25 2.63091 -0.00002 0.00020 -0.00018 0.00003 2.63093 R26 2.05406 -0.00000 0.00005 -0.00005 0.00000 2.05406 R27 2.05729 0.00001 -0.00006 0.00008 0.00002 2.05731 R28 2.05689 0.00001 -0.00001 0.00002 0.00001 2.05690 R29 2.60835 0.00002 0.00001 0.00004 0.00004 2.60839 R30 2.62313 0.00001 -0.00010 0.00007 -0.00003 2.62310 R31 2.04022 0.00000 -0.00002 0.00002 0.00000 2.04022 R32 2.58609 0.00001 -0.00004 0.00004 0.00000 2.58609 R33 2.77130 -0.00001 -0.00002 0.00001 -0.00001 2.77129 R34 2.61416 -0.00003 -0.00002 -0.00004 -0.00006 2.61410 R35 2.03880 -0.00001 0.00002 -0.00003 -0.00001 2.03879 R36 2.61182 -0.00000 0.00011 -0.00007 0.00004 2.61186 R37 2.04014 -0.00001 0.00002 -0.00002 -0.00001 2.04013 R38 2.03545 0.00000 -0.00004 0.00004 0.00000 2.03546 R39 2.03389 -0.00000 0.00001 -0.00002 -0.00001 2.03388 R40 2.64360 -0.00001 0.00010 -0.00008 0.00002 2.64362 R41 2.64311 -0.00004 0.00008 -0.00013 -0.00005 2.64306 R42 2.03529 0.00000 -0.00002 0.00002 -0.00001 2.03528 R43 2.61004 0.00001 0.00002 -0.00002 0.00000 2.61004 R44 2.04219 0.00001 -0.00008 0.00008 -0.00000 2.04219 R45 2.61162 0.00002 -0.00003 0.00006 0.00003 2.61165 R46 2.04023 0.00001 -0.00006 0.00005 -0.00001 2.04022 R47 2.64361 -0.00003 0.00006 -0.00009 -0.00003 2.64358 R48 2.04136 -0.00000 -0.00003 0.00002 -0.00001 2.04135 R49 2.64131 -0.00002 0.00006 -0.00009 -0.00003 2.64129 R50 2.04161 -0.00000 -0.00002 0.00001 -0.00002 2.04159 R51 2.69629 0.00003 -0.00012 0.00015 0.00002 2.69632 A1 1.55997 0.00000 -0.00007 0.00004 -0.00002 1.55995 A2 1.86487 0.00001 -0.00020 0.00022 0.00002 1.86489 A3 2.09299 -0.00001 -0.00015 0.00008 -0.00007 2.09291 A4 1.91264 -0.00000 0.00008 -0.00007 0.00001 1.91265 A5 2.26864 0.00001 0.00019 -0.00008 0.00011 2.26875 A6 1.95381 0.00000 -0.00005 0.00009 0.00004 1.95385 A7 1.79022 -0.00001 -0.00008 0.00006 -0.00002 1.79020 A8 1.79149 0.00000 -0.00019 0.00016 -0.00003 1.79146 A9 1.87178 0.00002 -0.00004 0.00003 -0.00001 1.87177 A10 1.89715 -0.00002 -0.00010 0.00002 -0.00009 1.89706 A11 1.92970 -0.00001 0.00010 -0.00007 0.00003 1.92973 A12 1.92159 -0.00001 0.00002 0.00003 0.00005 1.92164 A13 1.91180 -0.00002 -0.00017 0.00010 -0.00007 1.91172 A14 1.93091 0.00003 0.00018 -0.00009 0.00009 1.93100 A15 1.93847 0.00000 0.00019 -0.00015 0.00003 1.93850 A16 1.94773 0.00000 -0.00002 0.00007 0.00006 1.94778 A17 1.85417 -0.00000 -0.00030 0.00020 -0.00010 1.85407 A18 1.92314 0.00000 -0.00014 0.00015 0.00001 1.92314 A19 1.91352 0.00000 0.00009 -0.00003 0.00005 1.91358 A20 1.88465 -0.00001 0.00019 -0.00025 -0.00006 1.88459 A21 1.92858 0.00001 -0.00018 0.00014 -0.00004 1.92854 A22 1.90187 0.00001 -0.00017 0.00018 0.00000 1.90187 A23 1.88109 -0.00001 0.00019 -0.00022 -0.00002 1.88107 A24 1.89086 -0.00003 0.00006 -0.00021 -0.00016 1.89070 A25 1.95390 0.00002 0.00024 -0.00002 0.00021 1.95411 A26 1.90699 0.00000 -0.00014 0.00014 0.00000 1.90699 A27 2.13870 -0.00001 0.00002 -0.00005 -0.00003 2.13866 A28 2.11075 0.00001 0.00006 -0.00001 0.00005 2.11080 A29 2.03374 0.00000 -0.00008 0.00006 -0.00002 2.03372 A30 1.91638 -0.00001 0.00022 -0.00024 -0.00002 1.91636 A31 1.93002 0.00001 0.00002 0.00003 0.00005 1.93007 A32 1.92181 0.00000 -0.00011 0.00011 0.00000 1.92181 A33 1.90192 -0.00000 -0.00002 -0.00000 -0.00002 1.90190 A34 1.89806 0.00000 -0.00008 0.00007 -0.00001 1.89805 A35 1.89514 -0.00000 -0.00003 0.00003 0.00000 1.89514 A36 1.98670 0.00000 0.00000 -0.00002 -0.00001 1.98669 A37 2.11787 -0.00003 0.00004 -0.00013 -0.00010 2.11778 A38 2.17859 0.00003 -0.00004 0.00015 0.00011 2.17870 A39 2.07534 -0.00002 -0.00005 0.00000 -0.00005 2.07530 A40 2.04804 0.00001 -0.00006 0.00005 -0.00001 2.04803 A41 2.15977 0.00001 0.00011 -0.00006 0.00006 2.15983 A42 2.12925 -0.00001 0.00001 -0.00003 -0.00003 2.12922 A43 2.05933 0.00000 0.00006 -0.00003 0.00002 2.05935 A44 2.09459 0.00000 -0.00006 0.00007 0.00001 2.09459 A45 2.00005 -0.00001 -0.00006 -0.00003 -0.00009 1.99996 A46 2.07498 -0.00002 0.00022 -0.00017 0.00005 2.07503 A47 2.20815 0.00003 -0.00015 0.00020 0.00005 2.20820 A48 2.04416 -0.00001 -0.00004 0.00000 -0.00004 2.04411 A49 2.11367 0.00000 -0.00001 -0.00000 -0.00001 2.11366 A50 2.12535 0.00001 0.00006 -0.00000 0.00005 2.12541 A51 2.06703 0.00001 0.00000 0.00003 0.00004 2.06707 A52 2.12248 -0.00000 -0.00005 0.00004 -0.00001 2.12248 A53 2.09367 -0.00000 0.00005 -0.00007 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-2.89747 D42 -2.94897 0.00000 0.00006 0.00002 0.00008 -2.94889 D43 1.25188 0.00001 0.00035 -0.00015 0.00020 1.25208 D44 -0.85211 0.00001 0.00034 -0.00017 0.00017 -0.85194 D45 -0.83330 -0.00001 -0.00002 0.00010 0.00008 -0.83322 D46 -2.91564 -0.00000 0.00027 -0.00007 0.00020 -2.91544 D47 1.26356 -0.00000 0.00026 -0.00009 0.00017 1.26373 D48 -3.03824 -0.00001 -0.00046 0.00010 -0.00036 -3.03860 D49 0.10349 -0.00000 -0.00001 -0.00020 -0.00021 0.10328 D50 1.18586 -0.00002 -0.00037 0.00005 -0.00032 1.18555 D51 -1.95559 -0.00001 0.00008 -0.00025 -0.00017 -1.95576 D52 -0.93559 -0.00001 -0.00040 0.00001 -0.00039 -0.93598 D53 2.20614 -0.00001 0.00004 -0.00028 -0.00024 2.20590 D54 1.12646 0.00000 -0.00011 -0.00000 -0.00011 1.12635 D55 -0.97290 0.00001 -0.00023 0.00013 -0.00010 -0.97300 D56 -3.06732 0.00000 -0.00013 0.00000 -0.00013 -3.06746 D57 -1.04098 -0.00000 -0.00011 -0.00010 -0.00021 -1.04120 D58 -3.14034 -0.00000 -0.00024 0.00004 -0.00020 -3.14054 D59 1.04842 -0.00000 -0.00014 -0.00010 -0.00024 1.04819 D60 -3.11293 -0.00000 -0.00031 0.00013 -0.00018 -3.11311 D61 1.07090 0.00000 -0.00044 0.00027 -0.00017 1.07073 D62 -1.02353 -0.00000 -0.00034 0.00014 -0.00020 -1.02373 D63 1.84351 0.00001 -0.00004 0.00037 0.00032 1.84383 D64 -1.29154 0.00001 -0.00024 0.00055 0.00031 -1.29123 D65 -2.27759 0.00001 0.00008 0.00033 0.00041 -2.27718 D66 0.87055 0.00001 -0.00011 0.00052 0.00040 0.87095 D67 -0.18805 0.00001 0.00021 0.00023 0.00045 -0.18761 D68 2.96008 0.00001 0.00002 0.00042 0.00044 2.96052 D69 0.00592 -0.00001 0.00038 -0.00035 0.00003 0.00594 D70 3.13901 0.00000 0.00035 -0.00023 0.00012 3.13913 D71 -3.13581 -0.00001 -0.00005 -0.00007 -0.00012 -3.13593 D72 -0.00272 -0.00000 -0.00007 0.00005 -0.00002 -0.00273 D73 -3.14087 -0.00000 -0.00036 0.00025 -0.00010 -3.14097 D74 0.00727 -0.00000 -0.00046 0.00038 -0.00008 0.00720 D75 0.00086 0.00000 0.00006 -0.00003 0.00004 0.00089 D76 -3.13419 0.00000 -0.00004 0.00010 0.00006 -3.13412 D77 3.13584 0.00001 0.00007 0.00002 0.00009 3.13593 D78 -0.00283 0.00001 0.00000 0.00008 0.00008 -0.00275 D79 0.00263 -0.00000 0.00009 -0.00010 -0.00001 0.00262 D80 -3.13605 -0.00000 0.00003 -0.00004 -0.00001 -3.13606 D81 0.00093 -0.00000 -0.00007 0.00004 -0.00003 0.00090 D82 -3.14071 -0.00000 0.00011 -0.00008 0.00003 -3.14068 D83 3.13584 -0.00000 0.00003 -0.00009 -0.00006 3.13579 D84 -0.00579 -0.00000 0.00021 -0.00022 -0.00000 -0.00579 D85 0.00387 0.00000 -0.00003 0.00010 0.00007 0.00394 D86 -3.13737 -0.00000 -0.00095 0.00014 -0.00080 -3.13818 D87 -3.14134 0.00000 0.00037 0.00022 0.00059 -3.14074 D88 0.00061 0.00000 -0.00056 0.00027 -0.00029 0.00032 D89 -3.05003 -0.00002 -0.00613 -0.00034 -0.00647 -3.05650 D90 0.09135 -0.00002 -0.00626 -0.00023 -0.00649 0.08486 D91 0.09532 -0.00002 -0.00654 -0.00047 -0.00701 0.08831 D92 -3.04649 -0.00002 -0.00667 -0.00036 -0.00703 -3.05353 D93 -3.14142 0.00000 -0.00008 0.00008 0.00000 -3.14142 D94 -0.00065 0.00000 -0.00010 0.00011 0.00002 -0.00064 D95 -0.00277 0.00000 -0.00002 0.00002 0.00001 -0.00276 D96 3.13800 0.00000 -0.00003 0.00006 0.00002 3.13802 D97 3.13972 0.00000 0.00007 -0.00006 0.00002 3.13973 D98 -0.00104 -0.00000 0.00009 -0.00009 0.00000 -0.00104 D99 -0.00183 0.00000 -0.00011 0.00007 -0.00004 -0.00188 D100 3.14059 -0.00000 -0.00009 0.00004 -0.00005 3.14054 D101 -3.13856 -0.00000 -0.00035 -0.00001 -0.00036 -3.13892 D102 0.00988 -0.00000 -0.00082 0.00004 -0.00078 0.00910 D103 0.00325 -0.00000 -0.00022 -0.00011 -0.00034 0.00291 D104 -3.13150 -0.00000 -0.00069 -0.00006 -0.00075 -3.13225 D105 3.13956 0.00000 0.00032 -0.00002 0.00029 3.13986 D106 -0.00022 0.00000 0.00031 -0.00003 0.00028 0.00006 D107 -0.00224 0.00000 0.00019 0.00008 0.00027 -0.00197 D108 3.14116 0.00000 0.00018 0.00007 0.00026 3.14142 D109 -0.00218 0.00000 0.00010 0.00006 0.00016 -0.00201 D110 -3.14015 0.00000 -0.00009 0.00005 -0.00005 -3.14020 D111 3.13266 0.00000 0.00056 0.00001 0.00057 3.13324 D112 -0.00532 0.00000 0.00037 -0.00001 0.00036 -0.00495 D113 0.00018 0.00000 -0.00004 0.00001 -0.00003 0.00015 D114 -3.14059 -0.00000 -0.00015 0.00001 -0.00014 -3.14073 D115 3.13993 0.00000 -0.00003 0.00001 -0.00002 3.13992 D116 -0.00083 -0.00000 -0.00014 0.00002 -0.00013 -0.00096 D117 0.00006 0.00000 0.00005 0.00002 0.00008 0.00014 D118 -3.13981 -0.00000 -0.00002 0.00000 -0.00002 -3.13983 D119 3.13805 0.00000 0.00025 0.00004 0.00029 3.13834 D120 -0.00181 0.00000 0.00018 0.00002 0.00019 -0.00162 D121 0.00093 -0.00000 -0.00009 -0.00006 -0.00015 0.00079 D122 3.14080 -0.00000 -0.00001 -0.00004 -0.00005 3.14075 D123 -3.14148 -0.00000 0.00003 -0.00006 -0.00004 -3.14152 D124 -0.00162 -0.00000 0.00010 -0.00004 0.00006 -0.00156 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.024636 0.000006 NO RMS Displacement 0.003695 0.000004 NO Predicted change in Energy=-3.092424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745318 -1.561573 2.603887 2 9 0 -3.558966 -0.948774 1.731623 3 9 0 -6.921679 -0.959299 -1.514087 4 8 0 -0.781381 0.320010 -1.210024 5 7 0 -2.189224 1.986282 0.813301 6 7 0 1.564490 -1.043228 0.236941 7 7 0 -1.980949 2.728371 -0.295153 8 7 0 -3.804250 3.456016 0.807703 9 7 0 8.661828 0.765059 -1.749192 10 6 0 -1.503194 -0.182377 -0.113016 11 6 0 -0.863202 -1.543943 0.274867 12 6 0 -1.379955 0.814647 1.058676 13 6 0 -2.967803 -0.394902 -0.486808 14 6 0 -0.772680 -2.471579 -0.933440 15 6 0 0.492645 -1.361473 0.890144 16 6 0 -3.929820 -0.770414 0.443443 17 6 0 -3.405132 -0.218282 -1.796713 18 6 0 2.657490 -0.932760 1.064978 19 6 0 -5.260563 -0.966603 0.133819 20 6 0 -4.731574 -0.404891 -2.160727 21 6 0 -3.285038 2.423382 1.446809 22 6 0 2.397912 -1.176978 2.386255 23 6 0 -5.636107 -0.776199 -1.183866 24 6 0 3.954334 -0.573166 0.482295 25 6 0 -2.974470 3.596842 -0.250423 26 6 0 5.122880 -0.542444 1.250800 27 6 0 4.030904 -0.251880 -0.876794 28 6 0 6.333981 -0.198000 0.683142 29 6 0 5.237367 0.093188 -1.455911 30 6 0 6.397619 0.122430 -0.677098 31 6 0 7.646845 0.476771 -1.268469 32 1 0 -1.517722 -1.985023 1.027353 33 1 0 -0.337433 1.116103 1.143421 34 1 0 -1.704218 0.378754 1.998470 35 1 0 -0.098123 -2.048019 -1.673071 36 1 0 -1.753515 -2.607710 -1.385830 37 1 0 -0.392434 -3.445306 -0.630084 38 1 0 -1.022644 1.256794 -1.300727 39 1 0 -2.676060 0.066639 -2.540280 40 1 0 -5.972751 -1.253327 0.891815 41 1 0 -5.063755 -0.267013 -3.178649 42 1 0 -3.653125 1.970247 2.351996 43 1 0 3.072527 -1.152832 3.224523 44 1 0 -3.096025 4.355695 -1.004976 45 1 0 5.091247 -0.794973 2.301085 46 1 0 3.128145 -0.276254 -1.468446 47 1 0 7.231793 -0.178019 1.283510 48 1 0 5.288068 0.340830 -2.506287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434324 0.000000 3 F 8.723720 4.673604 0.000000 4 O 4.518527 4.240057 6.279518 0.000000 5 N 4.940143 3.366610 6.040638 2.975287 0.000000 6 N 2.557765 5.337865 8.665345 3.074936 4.858034 7 N 5.851546 4.485461 6.284546 2.841858 1.350091 8 N 7.007214 4.507324 5.882523 4.800365 2.183680 9 N 9.329183 12.821900 15.680382 9.469053 11.216198 10 C 3.786760 2.866402 5.650361 1.405999 2.455969 11 C 2.830545 3.121460 6.344077 2.384516 3.809297 12 C 3.542723 2.882811 6.362129 2.397907 1.444941 13 C 4.969989 2.361713 4.123952 2.411344 2.822500 14 C 3.955391 4.145466 6.358799 2.805271 4.993019 15 C 1.743789 4.158601 7.804759 2.976782 4.290197 16 C 5.210602 1.352314 3.580338 3.719630 3.281134 17 C 6.196447 3.606445 3.604870 2.741903 3.626391 18 C 2.533781 6.252119 9.920320 4.309396 5.663461 19 C 6.521184 2.334251 2.339861 4.850191 4.314434 20 C 7.350905 4.101367 2.349909 4.127147 4.585421 21 C 5.784675 3.395231 5.782265 4.213221 1.339102 22 C 1.710656 5.997084 10.105188 5.028131 5.789838 23 C 7.462337 3.583905 1.339875 4.977020 4.847781 24 C 3.971887 7.625719 11.064461 5.107710 6.663606 25 C 6.970879 4.993272 6.159198 4.058091 2.083752 26 C 4.693881 8.704640 12.364860 6.454439 7.749370 27 C 4.962410 8.055783 10.993892 4.857591 6.823180 28 C 6.064796 9.976642 13.458079 7.381110 8.799605 29 C 6.276838 9.413901 12.204651 6.028037 7.992958 30 C 6.749017 10.299660 13.389338 7.201464 8.912301 31 C 8.171968 11.687726 14.641192 8.429886 10.166644 32 H 2.790362 2.395096 6.059189 3.295638 4.033361 33 H 3.236550 3.871431 7.397427 2.523798 2.072516 34 H 3.183021 2.296438 6.430423 3.339089 2.055238 35 H 4.386388 4.977722 6.911693 2.507751 5.179801 36 H 4.822491 3.966136 5.426198 3.089902 5.111828 37 H 3.911714 4.673035 7.042210 3.829518 5.900336 38 H 5.129805 4.526877 6.305173 0.971597 2.522336 39 H 6.389003 4.478811 4.486747 2.328859 3.894682 40 H 6.939644 2.573789 2.602937 5.817512 4.981597 41 H 8.298129 5.180730 2.588805 4.749611 5.410724 42 H 5.646548 2.985702 5.849127 4.863969 2.123875 43 H 2.442981 6.800521 11.062370 6.056986 6.584380 44 H 7.924258 5.986709 6.568408 4.656863 3.121303 45 H 4.423399 8.670301 12.605274 6.932448 7.934365 46 H 4.890174 7.443801 10.073112 3.963168 6.212878 47 H 6.762541 10.827527 14.448450 8.406944 9.677854 48 H 7.097154 9.894088 12.318795 6.206363 8.344883 6 7 8 9 10 6 N 0.000000 7 N 5.203674 0.000000 8 N 7.027968 2.251707 0.000000 9 N 7.588599 10.919594 13.007001 0.000000 10 C 3.205342 2.955314 4.402328 10.339361 0.000000 11 C 2.479080 4.452747 5.825228 10.007722 1.553675 12 C 3.577248 2.419997 3.594027 10.427080 1.543408 13 C 4.635279 3.281074 4.147888 11.755315 1.526422 14 C 2.978647 5.376506 6.881743 10.007558 2.539132 15 C 1.294915 4.924472 6.455874 8.844421 2.525861 16 C 5.504953 4.072483 4.243956 12.873031 2.558114 17 C 5.432626 3.600798 4.521366 12.107054 2.540372 18 C 1.375681 6.063741 7.815474 6.845015 4.388853 19 C 6.826262 4.959104 4.704734 14.155471 3.846265 20 C 6.767326 4.567672 4.957631 13.450701 3.829499 21 C 6.082687 2.197293 1.320747 12.477663 3.521079 22 C 2.309120 6.451056 7.900840 7.753069 4.738588 23 C 7.344290 5.141206 5.023315 14.391874 4.310488 24 C 2.447961 6.836092 8.748476 5.378743 5.503792 25 C 6.509219 1.320351 1.352035 12.069331 4.057836 26 C 3.733743 7.971988 9.791715 4.820132 6.774549 27 C 2.819545 6.735175 8.830383 4.820861 5.586988 28 C 4.864314 8.868978 10.777341 3.501800 7.877527 29 C 4.200859 7.771463 9.908754 3.502051 6.878551 30 C 5.055033 8.782779 10.834923 2.586311 7.926786 31 C 6.447612 9.935364 12.013075 1.159481 9.246229 32 H 3.318397 4.917285 5.906045 10.903917 2.133117 33 H 3.016907 2.714783 4.196037 9.459236 2.150275 34 H 3.976112 3.295146 3.911215 11.029466 2.194004 35 H 2.724340 5.315788 7.084069 9.200867 2.808668 36 H 4.011252 5.451153 6.766526 10.953857 2.750446 37 H 3.217338 6.383561 7.831728 10.047848 3.485377 38 H 3.787847 2.023627 4.125456 9.707313 1.926863 39 H 5.189125 3.550859 4.895884 11.386893 2.707255 40 H 7.568553 5.761710 5.185305 15.007322 4.704631 41 H 7.496825 5.175961 5.598062 13.838358 4.699240 42 H 6.385766 3.221541 2.148299 13.035732 3.915646 43 H 3.348408 7.279387 8.623953 7.723758 5.746144 44 H 7.239552 2.096527 2.144017 12.316397 4.891502 45 H 4.093939 8.316872 9.971508 5.620276 7.049100 46 H 2.437541 6.042121 8.195657 5.637802 4.826521 47 H 5.827711 9.788457 11.628708 3.483057 8.845920 48 H 4.827623 7.964174 10.166473 3.483594 7.219607 11 12 13 14 15 11 C 0.000000 12 C 2.538570 0.000000 13 C 2.515907 2.524438 0.000000 14 C 1.526011 3.890577 3.054608 0.000000 15 C 1.500061 2.875853 3.847721 2.481701 0.000000 16 C 3.167162 3.064758 1.389912 3.841524 4.484093 17 C 3.536981 3.649867 1.392229 3.571049 4.870190 18 C 3.659657 4.399367 5.860140 4.257664 2.213801 19 C 4.437342 4.368904 2.443106 4.852328 5.816129 20 C 4.711036 4.804703 2.431664 4.631444 6.124975 21 C 4.793580 2.523493 3.432526 5.994846 5.376420 22 C 3.902241 4.472283 6.136532 4.769593 2.429491 23 C 5.049550 5.067012 2.784084 5.156545 6.496589 24 C 4.918749 5.541921 6.991918 5.287054 3.573662 25 C 5.582209 3.463644 3.998743 6.491543 6.156839 26 C 6.147245 6.645711 8.276485 6.576481 4.715926 27 C 5.191148 5.844735 7.011023 5.291946 4.107620 28 C 7.333327 7.789178 9.377139 7.634601 5.959675 29 C 6.549254 7.115659 8.276605 6.555278 5.489298 30 C 7.510163 7.998921 9.381629 7.629402 6.287044 31 C 8.881782 9.328069 10.679023 8.927116 7.695539 32 H 1.090497 2.803233 2.631331 2.153262 2.109317 33 H 2.847220 1.088536 3.443781 4.168243 2.625178 34 H 2.715673 1.085524 2.893406 4.193836 3.013799 35 H 2.152649 4.159374 3.517823 1.086961 2.718533 36 H 2.163833 4.222284 2.679413 1.088681 3.431967 37 H 2.157716 4.687676 3.994748 1.088464 2.727053 38 H 3.217460 2.426922 2.678471 3.754751 3.735149 39 H 3.715573 3.897677 2.124824 3.556310 4.883442 40 H 5.154860 5.039656 3.415730 5.644151 6.466301 41 H 5.585872 5.717979 3.413997 5.321128 6.973270 42 H 4.944459 2.859264 3.757980 6.230641 5.515867 43 H 4.933903 5.327895 7.129798 5.814926 3.485491 44 H 6.436554 4.443261 4.780492 7.212123 7.011136 45 H 6.334191 6.783134 8.537018 6.903535 4.843430 46 H 4.536190 5.281986 6.175618 4.508006 3.699527 47 H 8.271157 8.671686 10.354362 8.616662 6.853569 48 H 7.008944 7.576014 8.531060 6.864121 6.117978 16 17 18 19 20 16 C 0.000000 17 C 2.366104 0.000000 18 C 6.618558 6.742042 0.000000 19 C 1.380302 2.780209 7.972688 0.000000 20 C 2.749203 1.388083 8.079732 2.420803 0.000000 21 C 3.409225 4.184883 6.835431 4.137467 4.806860 22 C 6.631742 7.217454 1.368501 7.985610 8.491215 23 C 2.357877 2.379937 8.594507 1.383322 1.382139 24 C 7.886717 7.712429 1.466504 9.229873 9.080687 25 C 4.524054 4.139040 7.346193 5.118485 4.769752 26 C 9.091490 9.061976 2.503004 10.451959 10.429175 27 C 8.086101 7.492798 2.473932 9.373555 8.857365 28 C 10.282545 10.049896 3.768589 11.632968 11.427024 29 C 9.401631 8.654822 3.750095 10.670376 10.006229 30 C 10.426350 9.872363 4.258735 11.736983 11.240024 31 C 11.768826 11.086403 5.685544 13.063342 12.441812 32 H 2.763050 3.828713 4.305934 3.980508 4.794738 33 H 4.117543 4.453734 3.629539 5.440052 5.704321 34 H 2.948220 4.201545 4.649298 4.234914 5.203643 35 H 4.560023 3.781473 4.041548 5.575401 4.940298 36 H 3.384996 2.933604 5.316849 4.159561 3.784404 37 H 4.562960 4.566295 4.299786 5.515994 5.514991 38 H 3.950111 2.845717 4.892248 4.996136 4.154149 39 H 3.342929 1.079638 6.514862 3.859799 2.142787 40 H 2.146581 3.859037 8.637928 1.078880 3.402702 41 H 3.828678 2.159433 8.835678 3.391254 1.079593 42 H 3.351173 4.697122 7.064540 4.016124 5.212389 43 H 7.544105 8.249016 2.210050 8.889742 9.511273 44 H 5.391671 4.652275 8.084268 5.857382 5.164683 45 H 9.210379 9.450555 2.733152 10.577640 10.795728 46 H 7.329009 6.541775 2.659088 8.568211 7.891196 47 H 11.208847 11.074004 4.641297 12.569909 12.451360 48 H 9.741931 8.740013 4.614749 10.952312 10.053294 21 22 23 24 25 21 C 0.000000 22 C 6.792722 0.000000 23 C 4.762908 8.800673 0.000000 24 C 7.894181 2.532213 9.736215 0.000000 25 C 2.086638 7.655320 5.203759 8.119986 0.000000 26 C 8.917826 3.019494 11.033497 1.398944 9.217073 27 C 8.128909 3.764300 9.686089 1.398645 8.017498 28 C 9.999017 4.399049 12.128604 2.417397 10.095525 29 C 9.299837 4.943487 10.911566 2.418024 9.009054 30 C 10.176404 5.202907 12.077868 2.792433 10.004481 31 C 11.431014 6.606299 13.342185 4.219262 11.116815 32 H 4.767954 4.222765 4.828234 5.677485 5.908642 33 H 3.238734 3.779546 6.088761 4.659397 3.879540 34 H 2.642692 4.404333 5.188538 5.934994 4.126397 35 H 6.315339 4.844278 5.703167 4.821120 6.493209 36 H 5.973382 5.788779 4.297644 6.341041 6.424667 37 H 6.864556 4.693575 5.909899 5.327380 7.510186 38 H 3.745438 5.587243 5.042892 5.594482 3.223133 39 H 4.671399 7.180705 3.363348 7.314878 4.218392 40 H 4.588029 8.503363 2.156254 9.958782 5.815371 41 H 5.638876 9.352682 2.136824 9.737667 5.279109 42 H 1.077118 6.820649 4.896683 8.236393 3.143083 43 H 7.507876 1.076281 9.768114 2.938267 8.438058 44 H 3.127428 8.502603 5.728905 8.730017 1.077025 45 H 9.013864 2.721624 11.279245 2.156332 9.531738 46 H 7.544246 4.025327 8.783111 2.139190 7.329826 47 H 10.835021 5.057704 13.115968 3.397031 10.989555 48 H 9.667581 5.881642 11.060477 3.397919 9.162973 26 27 28 29 30 26 C 0.000000 27 C 2.409044 0.000000 28 C 1.381174 2.782168 0.000000 29 C 2.782699 1.382027 2.421342 0.000000 30 C 2.404954 2.404438 1.398920 1.397708 0.000000 31 C 3.708896 3.709362 2.446980 2.447009 1.426830 32 H 6.799159 6.116929 8.059849 7.491114 8.366548 33 H 5.707656 5.003500 6.815166 6.235485 7.047169 34 H 6.929422 6.446431 8.165499 7.758859 8.536048 35 H 6.170466 4.572640 7.095510 5.753206 6.920800 36 H 7.648657 6.266463 8.688782 7.494811 8.625366 37 H 6.510225 5.461205 7.583813 6.700566 7.670448 38 H 6.893114 5.290951 7.757067 6.369128 7.532329 39 H 8.692913 6.917515 9.572947 7.987421 9.263164 40 H 11.124175 10.208036 12.353660 11.532201 12.545128 41 H 11.111409 9.381449 12.034391 10.450391 11.737653 42 H 9.194810 8.625963 10.355127 9.852124 10.658672 43 H 2.910688 4.307087 4.243513 5.305238 5.282535 44 H 9.830091 8.487596 10.607114 9.371111 10.399870 45 H 1.080681 3.393846 2.125678 3.863314 3.379025 46 H 3.382916 1.079640 3.861714 2.141369 3.387424 47 H 2.140417 3.862390 1.080235 3.399370 2.151767 48 H 3.863051 2.141732 3.399519 1.080365 2.150520 31 32 33 34 35 31 C 0.000000 32 H 9.763222 0.000000 33 H 8.365085 3.320171 0.000000 34 H 9.905800 2.562282 1.772821 0.000000 35 H 8.156151 3.051478 4.242825 4.684974 0.000000 36 H 9.894168 2.503356 4.719023 4.513855 1.770899 37 H 8.967733 2.479072 4.894363 4.822189 1.768290 38 H 8.704568 4.021746 2.542276 3.481408 3.451836 39 H 10.409038 4.275403 4.487783 4.652112 3.445227 40 H 13.897966 4.516750 6.118358 4.701994 6.459213 41 H 12.874833 5.763364 6.552207 6.205325 5.486005 42 H 11.959413 4.686021 3.630982 2.540880 6.707136 43 H 6.615660 5.156596 4.594223 5.163938 5.902610 44 H 11.424741 6.842960 4.766591 5.174347 7.102205 45 H 4.570572 6.834990 5.870516 6.902721 6.655344 46 H 4.585378 5.543733 4.557492 5.983332 3.686438 47 H 2.667136 8.937835 7.680336 8.981840 8.121942 48 H 2.667303 8.013425 6.750383 8.317832 5.950790 36 37 38 39 40 36 H 0.000000 37 H 1.767840 0.000000 38 H 3.933931 4.791312 0.000000 39 H 3.055484 4.604080 2.384690 0.000000 40 H 4.982366 6.185538 5.967538 4.938599 0.000000 41 H 4.432917 6.198222 4.709475 2.493978 4.285763 42 H 6.207863 6.989501 4.557503 5.339733 4.231339 43 H 6.831011 5.667397 6.561601 8.232030 9.341771 44 H 7.101858 8.264717 3.740262 4.574880 6.582894 45 H 7.983115 6.759200 7.386641 9.193054 11.162803 46 H 5.410464 4.810428 4.428025 5.912292 9.452608 47 H 9.683209 8.512687 8.767708 10.622936 13.254044 48 H 7.715776 7.079765 6.489795 7.968919 11.869898 41 42 43 44 45 41 H 0.000000 42 H 6.130518 0.000000 43 H 10.391553 7.466547 0.000000 44 H 5.474143 4.155717 9.288894 0.000000 45 H 11.551203 9.171318 2.248562 10.222076 0.000000 46 H 8.368518 8.101121 4.774457 7.772389 4.281612 47 H 13.080492 11.146217 4.692258 11.508933 2.449087 48 H 10.391428 10.305477 6.323119 9.416267 4.943644 46 47 48 46 H 0.000000 47 H 4.941947 0.000000 48 H 2.474505 4.290669 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898796 0.0620787 0.0603536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6842423700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6444234403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000038 -0.000276 0.000020 Rot= 1.000000 -0.000131 -0.000004 0.000014 Ang= -0.02 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3400 3103. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752391 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023138 0.000004555 -0.000049539 2 9 0.000004148 -0.000007504 -0.000008576 3 9 -0.000018334 -0.000003036 -0.000006044 4 8 -0.000008697 0.000013630 -0.000028729 5 7 -0.000002700 0.000013199 0.000037036 6 7 0.000030370 0.000025023 0.000009494 7 7 0.000001322 0.000029989 0.000003582 8 7 0.000012085 -0.000011305 -0.000015896 9 7 -0.000011893 -0.000027001 0.000013109 10 6 0.000001943 -0.000055468 0.000010454 11 6 -0.000008598 0.000038987 -0.000002670 12 6 -0.000006565 -0.000020153 0.000015634 13 6 0.000004104 0.000004123 -0.000044819 14 6 0.000004093 -0.000013375 0.000006640 15 6 0.000007903 -0.000012377 0.000032752 16 6 -0.000000065 -0.000002915 0.000021781 17 6 0.000023967 0.000001732 0.000029596 18 6 -0.000021111 0.000008630 -0.000015432 19 6 -0.000015959 -0.000004702 -0.000007953 20 6 -0.000023347 -0.000006904 0.000001603 21 6 0.000022439 -0.000028921 0.000000130 22 6 0.000009532 -0.000026301 0.000017933 23 6 0.000036460 0.000008485 0.000002340 24 6 0.000001806 -0.000000599 -0.000013444 25 6 -0.000018303 0.000002478 -0.000000193 26 6 0.000000872 0.000011295 -0.000013220 27 6 -0.000004334 -0.000004705 0.000013115 28 6 -0.000021616 -0.000005064 -0.000011151 29 6 0.000013178 -0.000001504 0.000014184 30 6 0.000006944 -0.000020368 0.000010765 31 6 0.000014340 0.000065579 -0.000026862 32 1 -0.000003091 -0.000000397 0.000013171 33 1 0.000005304 -0.000007607 -0.000009699 34 1 -0.000003864 -0.000003525 0.000005547 35 1 -0.000002336 0.000007696 -0.000001495 36 1 -0.000003984 0.000000095 -0.000008756 37 1 -0.000000349 -0.000002516 -0.000006364 38 1 0.000002746 0.000007378 -0.000003908 39 1 0.000001610 0.000002407 -0.000000210 40 1 0.000004395 -0.000002430 -0.000001112 41 1 -0.000001537 0.000003259 0.000003728 42 1 -0.000007136 0.000008835 0.000010843 43 1 0.000000987 -0.000001806 -0.000005166 44 1 -0.000002737 0.000003608 0.000004914 45 1 0.000000116 0.000000196 0.000005729 46 1 -0.000005856 0.000003287 -0.000000018 47 1 0.000003828 0.000000822 -0.000002157 48 1 0.000001059 0.000005192 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065579 RMS 0.000015788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045970 RMS 0.000009874 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= -3.78D-07 DEPred=-3.09D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.38D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00103 0.00317 0.00422 0.00588 0.00811 Eigenvalues --- 0.00898 0.01089 0.01325 0.01586 0.01733 Eigenvalues --- 0.01758 0.01820 0.01852 0.02000 0.02107 Eigenvalues --- 0.02114 0.02165 0.02184 0.02191 0.02216 Eigenvalues --- 0.02222 0.02226 0.02238 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02438 0.02523 0.02553 0.02589 Eigenvalues --- 0.02930 0.03187 0.03986 0.04931 0.05131 Eigenvalues --- 0.05525 0.05679 0.05752 0.05934 0.06006 Eigenvalues --- 0.06646 0.07702 0.07968 0.09255 0.12715 Eigenvalues --- 0.15311 0.15918 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16007 Eigenvalues --- 0.16014 0.16026 0.16051 0.16481 0.16795 Eigenvalues --- 0.18354 0.18980 0.19694 0.22012 0.22366 Eigenvalues --- 0.22510 0.22695 0.23364 0.23683 0.24051 Eigenvalues --- 0.24354 0.24575 0.24889 0.24922 0.24995 Eigenvalues --- 0.25029 0.25298 0.25468 0.25766 0.26786 Eigenvalues --- 0.28082 0.28388 0.29366 0.29837 0.30331 Eigenvalues --- 0.31901 0.32577 0.33380 0.34349 0.34939 Eigenvalues --- 0.34969 0.35020 0.35077 0.35273 0.35829 Eigenvalues --- 0.35900 0.35931 0.35945 0.36017 0.36062 Eigenvalues --- 0.36148 0.36233 0.36344 0.36461 0.36502 Eigenvalues --- 0.36756 0.40411 0.41431 0.42145 0.42891 Eigenvalues --- 0.43470 0.44849 0.45922 0.46410 0.46960 Eigenvalues --- 0.47350 0.47847 0.48014 0.48234 0.48712 Eigenvalues --- 0.48796 0.49421 0.50076 0.50539 0.52687 Eigenvalues --- 0.53286 0.54133 0.55714 0.57560 0.61182 Eigenvalues --- 0.65307 0.65970 1.28650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.95953543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11620 1.20183 -1.35539 0.13535 -0.61505 RFO-DIIS coefs: 0.28176 0.18311 -0.00403 -0.02412 0.08035 Iteration 1 RMS(Cart)= 0.00251137 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00004 0.00010 -0.00018 -0.00008 3.29521 R2 3.23267 0.00000 -0.00009 0.00005 -0.00003 3.23264 R3 2.55550 -0.00001 0.00007 -0.00005 0.00003 2.55553 R4 2.53200 0.00002 -0.00001 0.00003 0.00002 2.53202 R5 2.65695 0.00003 -0.00004 0.00007 0.00003 2.65698 R6 1.83605 0.00001 -0.00002 0.00002 0.00000 1.83605 R7 2.55130 0.00003 -0.00003 0.00005 0.00002 2.55133 R8 2.73054 0.00002 -0.00001 0.00004 0.00003 2.73058 R9 2.53054 -0.00002 0.00000 -0.00001 -0.00001 2.53053 R10 2.44703 0.00001 -0.00002 0.00002 -0.00000 2.44703 R11 2.59966 -0.00002 0.00008 -0.00006 0.00002 2.59968 R12 2.49510 -0.00000 -0.00001 0.00000 -0.00001 2.49509 R13 2.49585 0.00001 0.00001 -0.00002 -0.00001 2.49584 R14 2.55498 -0.00002 0.00005 -0.00007 -0.00001 2.55496 R15 2.19110 -0.00002 0.00001 -0.00003 -0.00001 2.19109 R16 2.93602 -0.00003 0.00003 -0.00011 -0.00009 2.93594 R17 2.91662 0.00002 -0.00003 0.00006 0.00003 2.91665 R18 2.88452 -0.00001 -0.00009 0.00003 -0.00006 2.88446 R19 2.88374 0.00001 -0.00006 0.00003 -0.00003 2.88371 R20 2.83470 -0.00000 -0.00005 0.00004 -0.00001 2.83470 R21 2.06074 0.00001 -0.00000 0.00003 0.00002 2.06077 R22 2.05703 0.00000 0.00000 0.00001 0.00001 2.05705 R23 2.05134 0.00001 0.00003 -0.00000 0.00002 2.05137 R24 2.62655 0.00001 -0.00010 0.00007 -0.00003 2.62652 R25 2.63093 -0.00003 0.00006 -0.00007 -0.00001 2.63092 R26 2.05406 -0.00000 0.00002 -0.00001 0.00001 2.05407 R27 2.05731 0.00001 0.00001 0.00002 0.00003 2.05734 R28 2.05690 0.00000 0.00002 -0.00001 0.00001 2.05691 R29 2.60839 0.00001 0.00005 -0.00002 0.00003 2.60842 R30 2.62310 0.00001 -0.00006 0.00006 -0.00000 2.62310 R31 2.04022 0.00000 0.00001 -0.00001 -0.00000 2.04022 R32 2.58609 0.00001 -0.00001 0.00003 0.00002 2.58611 R33 2.77129 0.00000 -0.00005 0.00005 0.00000 2.77129 R34 2.61410 -0.00001 -0.00007 0.00003 -0.00004 2.61406 R35 2.03879 -0.00000 -0.00001 0.00000 -0.00001 2.03878 R36 2.61186 -0.00001 0.00007 -0.00005 0.00001 2.61188 R37 2.04013 -0.00000 -0.00001 0.00000 -0.00001 2.04013 R38 2.03546 0.00000 -0.00000 0.00001 0.00001 2.03546 R39 2.03388 -0.00000 -0.00001 0.00001 -0.00001 2.03387 R40 2.64362 -0.00001 0.00001 -0.00001 0.00000 2.64362 R41 2.64306 -0.00002 -0.00007 0.00004 -0.00003 2.64303 R42 2.03528 0.00000 -0.00000 0.00000 0.00000 2.03528 R43 2.61004 -0.00000 0.00004 -0.00005 -0.00001 2.61003 R44 2.04219 0.00001 -0.00002 0.00003 0.00001 2.04220 R45 2.61165 0.00001 0.00004 -0.00001 0.00002 2.61168 R46 2.04022 0.00000 0.00002 -0.00002 -0.00000 2.04022 R47 2.64358 -0.00001 -0.00004 0.00002 -0.00002 2.64355 R48 2.04135 0.00000 -0.00002 0.00002 0.00000 2.04135 R49 2.64129 -0.00001 -0.00001 -0.00002 -0.00002 2.64126 R50 2.04159 0.00000 -0.00003 0.00002 -0.00000 2.04159 R51 2.69632 0.00002 0.00001 0.00002 0.00003 2.69635 A1 1.55995 0.00001 -0.00004 0.00004 0.00000 1.55995 A2 1.86489 0.00001 0.00005 -0.00001 0.00005 1.86493 A3 2.09291 0.00001 -0.00011 0.00009 -0.00002 2.09289 A4 1.91265 -0.00001 0.00001 -0.00002 -0.00001 1.91264 A5 2.26875 -0.00000 0.00016 -0.00013 0.00003 2.26878 A6 1.95385 -0.00000 0.00001 -0.00001 -0.00000 1.95385 A7 1.79020 0.00001 0.00002 -0.00002 -0.00000 1.79019 A8 1.79146 0.00002 -0.00002 0.00001 -0.00000 1.79145 A9 1.87177 0.00002 0.00011 0.00002 0.00013 1.87190 A10 1.89706 0.00001 -0.00011 0.00012 0.00000 1.89706 A11 1.92973 -0.00002 -0.00011 0.00008 -0.00003 1.92970 A12 1.92164 -0.00003 -0.00007 -0.00009 -0.00016 1.92148 A13 1.91172 0.00000 -0.00014 0.00006 -0.00008 1.91164 A14 1.93100 0.00002 0.00031 -0.00017 0.00014 1.93113 A15 1.93850 0.00000 0.00018 -0.00012 0.00005 1.93856 A16 1.94778 -0.00001 -0.00001 0.00008 0.00007 1.94785 A17 1.85407 0.00000 -0.00021 0.00010 -0.00011 1.85396 A18 1.92314 0.00001 -0.00004 0.00012 0.00009 1.92323 A19 1.91358 -0.00000 0.00011 -0.00008 0.00003 1.91361 A20 1.88459 -0.00001 -0.00003 -0.00011 -0.00014 1.88445 A21 1.92854 0.00003 -0.00001 0.00006 0.00005 1.92859 A22 1.90187 -0.00000 -0.00009 0.00011 0.00003 1.90190 A23 1.88107 -0.00001 0.00012 -0.00014 -0.00002 1.88105 A24 1.89070 -0.00002 -0.00030 0.00010 -0.00021 1.89049 A25 1.95411 -0.00000 0.00031 -0.00020 0.00012 1.95423 A26 1.90699 0.00001 -0.00004 0.00007 0.00003 1.90702 A27 2.13866 -0.00001 0.00007 -0.00014 -0.00007 2.13859 A28 2.11080 0.00000 -0.00003 0.00009 0.00007 2.11087 A29 2.03372 0.00001 -0.00004 0.00004 0.00000 2.03373 A30 1.91636 -0.00001 -0.00003 -0.00003 -0.00006 1.91630 A31 1.93007 0.00000 0.00008 -0.00004 0.00004 1.93011 A32 1.92181 0.00001 -0.00001 0.00005 0.00004 1.92185 A33 1.90190 -0.00000 -0.00002 -0.00002 -0.00004 1.90185 A34 1.89805 0.00000 -0.00001 0.00005 0.00004 1.89809 A35 1.89514 -0.00000 -0.00001 0.00000 -0.00001 1.89513 A36 1.98669 0.00001 0.00000 0.00002 0.00002 1.98671 A37 2.11778 -0.00004 -0.00006 -0.00012 -0.00018 2.11759 A38 2.17870 0.00003 0.00005 0.00011 0.00016 2.17886 A39 2.07530 -0.00000 -0.00006 0.00000 -0.00006 2.07523 A40 2.04803 0.00001 -0.00002 0.00005 0.00002 2.04805 A41 2.15983 -0.00000 0.00009 -0.00005 0.00004 2.15987 A42 2.12922 -0.00000 -0.00002 -0.00001 -0.00003 2.12919 A43 2.05935 0.00000 -0.00001 0.00001 0.00001 2.05936 A44 2.09459 0.00000 0.00003 -0.00000 0.00002 2.09462 A45 1.99996 0.00000 -0.00007 0.00003 -0.00004 1.99991 A46 2.07503 -0.00001 -0.00000 0.00001 0.00001 2.07503 A47 2.20820 0.00001 0.00007 -0.00004 0.00004 2.20824 A48 2.04411 -0.00001 -0.00005 0.00000 -0.00005 2.04407 A49 2.11366 -0.00000 -0.00000 -0.00001 -0.00001 2.11365 A50 2.12541 0.00001 0.00005 0.00001 0.00006 2.12547 A51 2.06707 0.00000 0.00004 -0.00002 0.00002 2.06709 A52 2.12248 0.00000 -0.00002 0.00003 0.00001 2.12249 A53 2.09364 -0.00000 -0.00002 -0.00001 -0.00003 2.09361 A54 1.92621 -0.00000 0.00001 0.00001 0.00001 1.92623 A55 2.14111 0.00002 -0.00015 0.00017 0.00002 2.14114 A56 2.21584 -0.00001 0.00015 -0.00018 -0.00004 2.21581 A57 1.92431 -0.00001 0.00010 -0.00008 0.00002 1.92433 A58 2.10771 0.00001 -0.00013 0.00009 -0.00004 2.10767 A59 2.25117 0.00000 0.00003 -0.00002 0.00002 2.25119 A60 2.06739 -0.00000 0.00005 -0.00003 0.00002 2.06741 A61 2.08340 -0.00000 -0.00003 -0.00001 -0.00004 2.08336 A62 2.13240 0.00001 -0.00002 0.00003 0.00002 2.13242 A63 2.12443 0.00001 0.00008 -0.00006 0.00002 2.12445 A64 2.08384 -0.00000 -0.00001 0.00006 0.00005 2.08388 A65 2.07491 -0.00000 -0.00007 0.00001 -0.00006 2.07485 A66 2.00403 -0.00001 -0.00001 0.00002 0.00001 2.00404 A67 2.12308 0.00001 0.00006 -0.00003 0.00003 2.12311 A68 2.15606 0.00001 -0.00005 0.00001 -0.00004 2.15602 A69 2.10848 0.00000 0.00003 -0.00001 0.00003 2.10850 A70 2.09938 -0.00000 0.00005 -0.00001 0.00005 2.09943 A71 2.07531 -0.00000 -0.00008 0.00001 -0.00007 2.07524 A72 2.10869 -0.00000 0.00006 -0.00003 0.00003 2.10872 A73 2.07322 -0.00000 -0.00000 0.00001 0.00000 2.07322 A74 2.10128 0.00000 -0.00006 0.00002 -0.00004 2.10124 A75 2.09053 0.00001 0.00001 0.00003 0.00004 2.09056 A76 2.10015 -0.00000 -0.00001 -0.00001 -0.00002 2.10013 A77 2.09251 -0.00001 -0.00000 -0.00002 -0.00002 2.09249 A78 2.09023 0.00001 -0.00000 0.00003 0.00003 2.09026 A79 2.10088 -0.00000 0.00000 -0.00002 -0.00002 2.10086 A80 2.09207 -0.00001 0.00000 -0.00001 -0.00001 2.09207 A81 2.09352 -0.00001 -0.00003 -0.00003 -0.00006 2.09347 A82 2.09407 0.00001 -0.00001 0.00004 0.00003 2.09410 A83 2.09559 -0.00000 0.00004 -0.00001 0.00002 2.09562 A84 3.14182 -0.00002 -0.00034 0.00009 -0.00025 3.14156 A85 3.14125 0.00005 0.00020 0.00096 0.00115 3.14240 D1 0.00579 -0.00001 -0.00021 0.00011 -0.00010 0.00569 D2 -3.12994 -0.00000 -0.00006 0.00007 0.00002 -3.12993 D3 -0.00523 0.00001 0.00021 -0.00008 0.00013 -0.00510 D4 3.13684 0.00000 0.00056 -0.00021 0.00035 3.13719 D5 -2.88714 0.00001 0.00010 0.00027 0.00037 -2.88677 D6 -0.81005 -0.00001 0.00002 0.00024 0.00026 -0.80979 D7 1.31271 0.00000 0.00026 0.00015 0.00041 1.31312 D8 3.02746 -0.00001 0.00011 -0.00016 -0.00005 3.02740 D9 0.01472 -0.00001 -0.00027 0.00031 0.00003 0.01475 D10 -1.01187 0.00000 -0.00052 0.00016 -0.00036 -1.01223 D11 1.06358 -0.00000 -0.00094 0.00038 -0.00056 1.06302 D12 3.13109 -0.00000 -0.00098 0.00046 -0.00052 3.13057 D13 1.97104 -0.00000 -0.00006 -0.00040 -0.00047 1.97058 D14 -2.23669 -0.00001 -0.00049 -0.00018 -0.00067 -2.23736 D15 -0.16919 -0.00001 -0.00052 -0.00011 -0.00063 -0.16982 D16 -0.02110 0.00001 0.00032 -0.00038 -0.00006 -0.02116 D17 3.12637 0.00001 -0.00010 0.00011 0.00001 3.12638 D18 -3.01680 0.00001 -0.00008 0.00012 0.00004 -3.01676 D19 0.13067 0.00001 -0.00050 0.00062 0.00012 0.13079 D20 -0.00458 0.00000 0.00014 -0.00010 0.00004 -0.00454 D21 3.13091 0.00000 -0.00002 -0.00007 -0.00008 3.13082 D22 0.00040 0.00000 0.00004 0.00003 0.00007 0.00047 D23 -3.13835 -0.00000 -0.00023 0.00006 -0.00017 -3.13853 D24 -0.00402 0.00001 0.00014 -0.00014 0.00001 -0.00402 D25 3.13233 0.00000 0.00008 -0.00010 -0.00002 3.13231 D26 0.01721 -0.00000 -0.00022 0.00028 0.00006 0.01726 D27 -3.13058 -0.00000 0.00022 -0.00024 -0.00002 -3.13060 D28 -0.00808 -0.00000 0.00004 -0.00008 -0.00004 -0.00812 D29 3.13887 0.00000 0.00011 -0.00012 -0.00001 3.13886 D30 -0.92324 0.00000 0.00067 0.00006 0.00073 -0.92252 D31 1.23024 0.00001 0.00074 0.00018 0.00093 1.23117 D32 -3.00301 0.00000 0.00057 0.00016 0.00072 -3.00228 D33 -2.98443 0.00000 0.00078 -0.00004 0.00074 -2.98369 D34 -0.83094 0.00001 0.00086 0.00008 0.00094 -0.83000 D35 1.21900 0.00000 0.00068 0.00005 0.00074 1.21973 D36 1.17161 -0.00000 0.00053 0.00020 0.00073 1.17234 D37 -2.95809 0.00001 0.00060 0.00032 0.00093 -2.95716 D38 -0.90815 -0.00001 0.00043 0.00030 0.00072 -0.90743 D39 1.28877 -0.00001 -0.00027 0.00014 -0.00013 1.28865 D40 -0.79345 -0.00001 0.00003 -0.00009 -0.00006 -0.79351 D41 -2.89747 -0.00000 0.00009 -0.00012 -0.00004 -2.89750 D42 -2.94889 -0.00000 -0.00024 0.00018 -0.00006 -2.94895 D43 1.25208 -0.00000 0.00005 -0.00005 0.00000 1.25208 D44 -0.85194 0.00000 0.00011 -0.00009 0.00003 -0.85191 D45 -0.83322 -0.00000 -0.00026 0.00007 -0.00018 -0.83340 D46 -2.91544 -0.00000 0.00004 -0.00016 -0.00012 -2.91556 D47 1.26373 0.00000 0.00010 -0.00019 -0.00009 1.26364 D48 -3.03860 -0.00000 -0.00034 0.00016 -0.00018 -3.03878 D49 0.10328 -0.00000 0.00011 -0.00019 -0.00009 0.10319 D50 1.18555 -0.00002 -0.00033 0.00006 -0.00027 1.18528 D51 -1.95576 -0.00002 0.00012 -0.00030 -0.00018 -1.95594 D52 -0.93598 0.00001 -0.00035 0.00025 -0.00010 -0.93608 D53 2.20590 0.00001 0.00010 -0.00011 -0.00001 2.20588 D54 1.12635 -0.00000 -0.00003 0.00014 0.00011 1.12646 D55 -0.97300 0.00000 -0.00003 0.00022 0.00018 -0.97282 D56 -3.06746 -0.00000 -0.00007 0.00021 0.00014 -3.06731 D57 -1.04120 -0.00000 -0.00012 0.00004 -0.00007 -1.04127 D58 -3.14054 0.00000 -0.00012 0.00012 -0.00000 -3.14055 D59 1.04819 -0.00000 -0.00015 0.00011 -0.00004 1.04814 D60 -3.11311 0.00000 -0.00012 0.00015 0.00003 -3.11308 D61 1.07073 0.00000 -0.00012 0.00022 0.00010 1.07083 D62 -1.02373 0.00000 -0.00016 0.00022 0.00006 -1.02367 D63 1.84383 0.00000 0.00172 0.00013 0.00184 1.84568 D64 -1.29123 0.00000 0.00188 0.00009 0.00197 -1.28925 D65 -2.27718 0.00001 0.00191 0.00011 0.00203 -2.27515 D66 0.87095 0.00001 0.00208 0.00007 0.00215 0.87311 D67 -0.18761 0.00001 0.00201 0.00002 0.00203 -0.18558 D68 2.96052 0.00001 0.00217 -0.00001 0.00216 2.96268 D69 0.00594 -0.00000 0.00022 -0.00024 -0.00002 0.00592 D70 3.13913 -0.00000 0.00035 -0.00028 0.00007 3.13920 D71 -3.13593 -0.00000 -0.00021 0.00010 -0.00011 -3.13603 D72 -0.00273 -0.00000 -0.00007 0.00006 -0.00001 -0.00275 D73 -3.14097 0.00000 -0.00033 0.00027 -0.00007 -3.14104 D74 0.00720 0.00000 -0.00037 0.00029 -0.00008 0.00712 D75 0.00089 0.00000 0.00009 -0.00007 0.00002 0.00091 D76 -3.13412 0.00000 0.00005 -0.00005 0.00000 -3.13412 D77 3.13593 0.00000 0.00017 -0.00009 0.00009 3.13602 D78 -0.00275 0.00000 0.00014 -0.00006 0.00009 -0.00266 D79 0.00262 -0.00000 0.00004 -0.00005 -0.00001 0.00261 D80 -3.13606 -0.00000 0.00001 -0.00002 -0.00001 -3.13607 D81 0.00090 -0.00000 -0.00007 0.00007 0.00000 0.00090 D82 -3.14068 -0.00000 0.00005 -0.00006 -0.00000 -3.14068 D83 3.13579 0.00000 -0.00003 0.00005 0.00001 3.13580 D84 -0.00579 -0.00000 0.00009 -0.00008 0.00001 -0.00578 D85 0.00394 -0.00001 -0.00019 0.00005 -0.00014 0.00380 D86 -3.13818 0.00000 -0.00057 0.00019 -0.00038 -3.13856 D87 -3.14074 -0.00000 0.00010 0.00002 0.00012 -3.14062 D88 0.00032 0.00000 -0.00028 0.00016 -0.00012 0.00021 D89 -3.05650 -0.00001 -0.00342 -0.00015 -0.00357 -3.06007 D90 0.08486 -0.00001 -0.00350 -0.00004 -0.00354 0.08132 D91 0.08831 -0.00001 -0.00372 -0.00012 -0.00385 0.08446 D92 -3.05353 -0.00001 -0.00380 -0.00001 -0.00381 -3.05734 D93 -3.14142 0.00000 -0.00003 0.00003 -0.00000 -3.14142 D94 -0.00064 0.00000 -0.00002 0.00005 0.00003 -0.00061 D95 -0.00276 0.00000 0.00000 -0.00001 -0.00000 -0.00276 D96 3.13802 0.00000 0.00001 0.00002 0.00003 3.13805 D97 3.13973 0.00000 0.00005 -0.00004 0.00001 3.13974 D98 -0.00104 -0.00000 0.00004 -0.00006 -0.00002 -0.00106 D99 -0.00188 0.00000 -0.00008 0.00009 0.00001 -0.00187 D100 3.14054 -0.00000 -0.00008 0.00006 -0.00002 3.14052 D101 -3.13892 -0.00000 -0.00021 0.00004 -0.00018 -3.13910 D102 0.00910 -0.00000 -0.00042 0.00001 -0.00040 0.00870 D103 0.00291 -0.00000 -0.00013 -0.00008 -0.00021 0.00270 D104 -3.13225 -0.00000 -0.00034 -0.00010 -0.00044 -3.13269 D105 3.13986 0.00000 0.00017 -0.00004 0.00013 3.13999 D106 0.00006 0.00000 0.00018 -0.00003 0.00015 0.00020 D107 -0.00197 0.00000 0.00009 0.00007 0.00017 -0.00180 D108 3.14142 0.00000 0.00010 0.00008 0.00018 -3.14159 D109 -0.00201 0.00000 0.00008 0.00005 0.00013 -0.00188 D110 -3.14020 -0.00000 -0.00003 0.00001 -0.00003 -3.14023 D111 3.13324 0.00000 0.00028 0.00007 0.00035 3.13359 D112 -0.00495 0.00000 0.00017 0.00003 0.00020 -0.00476 D113 0.00015 -0.00000 -0.00000 -0.00004 -0.00004 0.00011 D114 -3.14073 0.00000 -0.00007 0.00002 -0.00005 -3.14078 D115 3.13992 -0.00000 -0.00001 -0.00004 -0.00006 3.13986 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00014 -0.00000 0.00001 -0.00002 -0.00000 0.00014 D118 -3.13983 -0.00000 -0.00005 -0.00006 -0.00011 -3.13993 D119 3.13834 0.00000 0.00013 0.00003 0.00015 3.13850 D120 -0.00162 -0.00000 0.00007 -0.00002 0.00005 -0.00157 D121 0.00079 0.00000 -0.00005 0.00001 -0.00004 0.00074 D122 3.14075 0.00000 0.00001 0.00006 0.00006 3.14081 D123 -3.14152 -0.00000 0.00002 -0.00005 -0.00004 -3.14156 D124 -0.00156 0.00000 0.00007 -0.00001 0.00007 -0.00149 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.012558 0.000006 NO RMS Displacement 0.002512 0.000004 NO Predicted change in Energy=-1.990923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744836 -1.566287 2.602282 2 9 0 -3.557526 -0.948414 1.732085 3 9 0 -6.923094 -0.957884 -1.510735 4 8 0 -0.781931 0.318580 -1.211995 5 7 0 -2.186854 1.986214 0.812253 6 7 0 1.563888 -1.043326 0.236332 7 7 0 -1.978592 2.728210 -0.296281 8 7 0 -3.800897 3.457032 0.807435 9 7 0 8.661365 0.768441 -1.746609 10 6 0 -1.503139 -0.183166 -0.114275 11 6 0 -0.863726 -1.544972 0.273545 12 6 0 -1.378268 0.813987 1.057155 13 6 0 -2.968114 -0.395010 -0.486880 14 6 0 -0.773714 -2.472711 -0.934698 15 6 0 0.492157 -1.363176 0.888935 16 6 0 -3.929496 -0.769985 0.444221 17 6 0 -3.406463 -0.218403 -1.796441 18 6 0 2.656846 -0.933976 1.064591 19 6 0 -5.260606 -0.965671 0.135794 20 6 0 -4.733298 -0.404509 -2.159272 21 6 0 -3.282107 2.424004 1.446240 22 6 0 2.397306 -1.180822 2.385396 23 6 0 -5.637165 -0.775283 -1.181581 24 6 0 3.953612 -0.573037 0.482564 25 6 0 -2.971513 3.597334 -0.251062 26 6 0 5.121417 -0.539220 1.252069 27 6 0 4.030933 -0.253546 -0.876888 28 6 0 6.332489 -0.193758 0.684979 29 6 0 5.237384 0.092571 -1.455431 30 6 0 6.396899 0.124760 -0.675661 31 6 0 7.646102 0.480275 -1.266419 32 1 0 -1.518439 -1.985658 1.026113 33 1 0 -0.335413 1.114613 1.140831 34 1 0 -1.702022 0.378577 1.997362 35 1 0 -0.098939 -2.049491 -1.674329 36 1 0 -1.754615 -2.608326 -1.387137 37 1 0 -0.393999 -3.446645 -0.631328 38 1 0 -1.022470 1.255567 -1.302542 39 1 0 -2.677902 0.066105 -2.540665 40 1 0 -5.972230 -1.251997 0.894464 41 1 0 -5.066315 -0.266653 -3.176921 42 1 0 -3.650110 1.971109 2.351586 43 1 0 3.071924 -1.158313 3.223703 44 1 0 -3.092929 4.356319 -1.005505 45 1 0 5.089254 -0.789909 2.302786 46 1 0 3.128755 -0.280123 -1.469330 47 1 0 7.229698 -0.171374 1.286166 48 1 0 5.288622 0.338764 -2.506120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432756 0.000000 3 F 8.722627 4.673652 0.000000 4 O 4.520226 4.239906 6.279529 0.000000 5 N 4.941586 3.367027 6.041188 2.975297 0.000000 6 N 2.557744 5.336212 8.665357 3.074948 4.855704 7 N 5.853326 4.486075 6.285721 2.841979 1.350103 8 N 7.008487 4.508010 5.883325 4.800222 2.183680 9 N 9.329268 12.819914 15.681556 9.469109 11.212252 10 C 3.787624 2.866209 5.650328 1.406015 2.456040 11 C 2.830361 3.120861 6.343837 2.384605 3.809219 12 C 3.544107 2.882837 6.362286 2.397933 1.444959 13 C 4.969990 2.361666 4.123952 2.411306 2.822824 14 C 3.954469 4.145458 6.359355 2.805043 4.993077 15 C 1.743748 4.157265 7.804398 2.977501 4.289685 16 C 5.209673 1.352327 3.580334 3.719568 3.281597 17 C 6.196679 3.606415 3.604879 2.741914 3.626715 18 C 2.533790 6.250134 9.920087 4.310096 5.661503 19 C 6.519941 2.334293 2.339869 4.850192 4.314994 20 C 7.350651 4.101333 2.349900 4.127165 4.585836 21 C 5.785769 3.395698 5.782530 4.213064 1.339097 22 C 1.710638 5.995069 10.104425 5.029610 5.789596 23 C 7.461451 3.583898 1.339887 4.977023 4.848287 24 C 3.971900 7.623608 11.064542 5.108021 6.660615 25 C 6.972503 4.994007 6.160502 4.058065 2.083755 26 C 4.693869 8.701833 12.364409 6.454220 7.744810 27 C 4.962494 8.054458 10.994933 4.858322 6.821334 28 C 6.064796 9.973882 13.457917 7.380784 8.794753 29 C 6.276928 9.412457 12.205890 6.028474 7.990469 30 C 6.749101 10.297549 13.389985 7.201446 8.908407 31 C 8.172070 11.685609 14.642044 8.429760 10.162468 32 H 2.789730 2.394190 6.058235 3.295616 4.033396 33 H 3.238827 3.871391 7.397539 2.523655 2.072556 34 H 3.183636 2.296556 6.430588 3.339182 2.055248 35 H 4.385755 4.977736 6.912848 2.507586 5.179710 36 H 4.821676 3.966779 5.427008 3.089266 5.112137 37 H 3.910106 4.672770 7.042469 3.829436 5.900357 38 H 5.131655 4.526920 6.305559 0.971598 2.522299 39 H 6.389815 4.478770 4.486755 2.328908 3.894869 40 H 6.937895 2.573823 2.603004 5.817480 4.982152 41 H 8.298055 5.180693 2.588745 4.749671 5.411119 42 H 5.647262 2.985962 5.848842 4.863786 2.123886 43 H 2.442938 6.798425 11.061440 6.058781 6.584671 44 H 7.926022 5.987523 6.570097 4.656897 3.121316 45 H 4.423395 8.667042 12.604271 6.932045 7.929079 46 H 4.890328 7.443253 10.074757 3.964610 6.212697 47 H 6.762498 10.824363 14.447933 8.406371 9.672189 48 H 7.097251 9.893105 12.320637 6.206995 8.343167 6 7 8 9 10 6 N 0.000000 7 N 5.201665 0.000000 8 N 7.025688 2.251703 0.000000 9 N 7.588724 10.915714 13.002293 0.000000 10 C 3.204599 2.955553 4.402304 10.338627 0.000000 11 C 2.479182 4.452832 5.825122 10.008010 1.553630 12 C 3.574863 2.420006 3.594047 10.423886 1.543423 13 C 4.634909 3.281765 4.148132 11.755224 1.526389 14 C 2.979737 5.376699 6.881912 10.009244 2.539128 15 C 1.294914 4.924305 6.455335 8.844538 2.525878 16 C 5.504107 4.073296 4.244541 12.872306 2.558023 17 C 5.432960 3.601641 4.521567 12.108212 2.540387 18 C 1.375692 6.062249 7.813419 6.845094 4.388498 19 C 6.825676 4.960148 4.705545 14.155276 3.846220 20 C 6.767684 4.568705 4.958046 13.452252 3.829482 21 C 6.080290 2.197288 1.320742 12.473239 3.520976 22 C 2.309105 6.451388 7.900466 7.753162 4.738897 23 C 7.344215 5.142313 5.023998 14.392717 4.310443 24 C 2.447976 6.833438 8.745250 5.378821 5.503122 25 C 6.507161 1.320347 1.352028 12.064955 4.057957 26 C 3.733880 7.967660 9.786491 4.820091 6.773360 27 C 2.819455 6.733674 8.828527 4.820972 5.586813 28 C 4.864422 8.864244 10.771665 3.501730 7.876292 29 C 4.200821 7.769204 9.906093 3.502175 6.878181 30 C 5.055112 8.778994 10.830450 2.586322 7.925943 31 C 6.447709 9.931219 12.008153 1.159474 9.245334 32 H 3.318506 4.917420 5.905955 10.904195 2.133002 33 H 3.013663 2.714595 4.196148 9.455113 2.150141 34 H 3.973563 3.295158 3.911276 11.025838 2.194110 35 H 2.725433 5.315876 7.084168 9.202656 2.808686 36 H 4.012148 5.451490 6.766977 10.955565 2.750421 37 H 3.219021 6.383732 7.831842 10.050394 3.485374 38 H 3.787122 2.023711 4.125301 9.706242 1.926908 39 H 5.189926 3.551492 4.895843 11.388712 2.707318 40 H 7.567678 5.762731 5.186252 15.006649 4.704543 41 H 7.497540 5.177000 5.598411 13.840752 4.699255 42 H 6.383330 3.221549 2.148279 13.031271 3.915464 43 H 3.348400 7.280320 8.624118 7.723874 5.746669 44 H 7.237698 2.096541 2.143989 12.312007 4.891692 45 H 4.094223 8.311844 9.965307 5.620146 7.047692 46 H 2.437329 6.042441 8.195734 5.637920 4.827009 47 H 5.827852 9.782859 11.621899 3.482907 8.844423 48 H 4.827511 7.962740 10.164772 3.483801 7.219512 11 12 13 14 15 11 C 0.000000 12 C 2.538402 0.000000 13 C 2.515771 2.524544 0.000000 14 C 1.525993 3.890417 3.054959 0.000000 15 C 1.500058 2.875209 3.847555 2.481760 0.000000 16 C 3.166809 3.064868 1.389896 3.841830 4.483375 17 C 3.536967 3.649987 1.392225 3.571537 4.870420 18 C 3.659713 4.397451 5.859839 4.258356 2.213808 19 C 4.437017 4.369054 2.443133 4.852765 5.815454 20 C 4.710927 4.804826 2.431638 4.631992 6.125029 21 C 4.793386 2.523519 3.432548 5.994892 5.375722 22 C 3.902160 4.471963 6.136383 4.769420 2.429453 23 C 5.049310 5.067141 2.784072 5.157071 6.496249 24 C 4.918851 5.539218 6.991552 5.288195 3.573672 25 C 5.582230 3.463652 3.999304 6.491774 6.156563 26 C 6.147437 6.641918 8.275581 6.578214 4.716018 27 C 5.191239 5.842911 7.011332 5.292699 4.107597 28 C 7.333523 7.785232 9.376298 7.636432 5.959750 29 C 6.549385 7.113395 8.276836 6.556305 5.489302 30 C 7.510371 7.995681 9.381325 7.630966 6.287122 31 C 8.882020 9.324678 10.678735 8.928800 7.695635 32 H 1.090510 2.803324 2.630754 2.153280 2.109217 33 H 2.846874 1.088542 3.443765 4.167592 2.624454 34 H 2.715570 1.085536 2.893593 4.193873 3.012761 35 H 2.152592 4.158989 3.518453 1.086965 2.718593 36 H 2.163855 4.222372 2.679890 1.088696 3.432038 37 H 2.157730 4.687509 3.994923 1.088468 2.727144 38 H 3.217494 2.426882 2.678664 3.754631 3.735570 39 H 3.715720 3.897779 2.124826 3.556775 4.884084 40 H 5.154433 5.039766 3.415736 5.644515 6.465345 41 H 5.585837 5.718118 3.413978 5.321719 6.973533 42 H 4.944190 2.859327 3.757729 6.230639 5.514996 43 H 4.933790 5.328049 7.129734 5.814540 3.485442 44 H 6.436657 4.443281 4.781180 7.212450 7.011018 45 H 6.334502 6.778858 8.535769 6.905615 4.843646 46 H 4.536227 5.281426 6.176586 4.508052 3.699469 47 H 8.271378 8.667206 10.353215 8.618758 6.853660 48 H 7.009022 7.574311 8.531673 6.864814 6.117931 16 17 18 19 20 16 C 0.000000 17 C 2.366088 0.000000 18 C 6.617525 6.742497 0.000000 19 C 1.380317 2.780250 7.971807 0.000000 20 C 2.749154 1.388082 8.080090 2.420803 0.000000 21 C 3.409504 4.184825 6.833217 4.137829 4.806887 22 C 6.630638 7.217877 1.368510 7.984398 8.491300 23 C 2.357838 2.379958 8.594248 1.383301 1.382147 24 C 7.885661 7.712998 1.466504 9.229097 9.081305 25 C 4.524890 4.139713 7.344531 5.119631 4.770734 26 C 9.089823 9.062068 2.503016 10.450566 10.429324 27 C 8.085819 7.494109 2.473952 9.373652 8.858840 28 C 10.280969 10.050136 3.768604 11.631737 11.427415 29 C 9.401296 8.656159 3.750131 10.670504 10.007846 30 C 10.425408 9.873187 4.258802 11.736478 11.241108 31 C 11.767918 11.087302 5.685630 13.062927 12.443053 32 H 2.762182 3.828137 4.305870 3.979554 4.793957 33 H 4.117572 4.453745 3.627140 5.440148 5.704367 34 H 2.948402 4.201719 4.646782 4.235086 5.203793 35 H 4.560544 3.782527 4.042327 5.576201 4.941500 36 H 3.385775 2.933916 5.317462 4.160481 3.784911 37 H 4.563009 4.566615 4.300849 5.516119 5.515317 38 H 3.950297 2.846041 4.892318 4.996450 4.154526 39 H 3.342915 1.079637 6.515947 3.859839 2.142800 40 H 2.146583 3.859073 8.636609 1.078875 3.402719 41 H 3.828626 2.159436 8.836456 3.391232 1.079590 42 H 3.351074 4.696749 7.062122 4.015982 5.211977 43 H 7.542956 8.249532 2.210064 8.888383 9.511368 44 H 5.392638 4.653167 8.082848 5.858751 5.165992 45 H 9.208284 9.450264 2.733220 10.575743 10.795416 46 H 7.329430 6.543690 2.659131 8.569001 7.893248 47 H 11.206909 11.073960 4.641297 12.568292 12.451452 48 H 9.742049 8.741772 4.614768 10.952966 10.055428 21 22 23 24 25 21 C 0.000000 22 C 6.792093 0.000000 23 C 4.763106 8.800030 0.000000 24 C 7.890917 2.532244 9.736185 0.000000 25 C 2.086626 7.655450 5.204935 8.117116 0.000000 26 C 8.912779 3.019414 11.032927 1.398946 9.212275 27 C 8.126916 3.764449 9.686959 1.398629 8.015934 28 C 9.993631 4.399019 12.128266 2.417411 10.090243 29 C 9.297151 4.943634 10.912561 2.418042 9.006657 30 C 10.172126 5.203014 12.078276 2.792500 10.000310 31 C 11.426389 6.606425 13.342744 4.219347 11.112190 32 H 4.767825 4.222378 4.827300 5.677525 5.908672 33 H 3.238949 3.779645 6.088833 4.655880 3.879471 34 H 2.642759 4.403043 5.188682 5.931811 4.126429 35 H 6.315273 4.844295 5.704241 4.822372 6.493382 36 H 5.973743 5.788628 4.298430 6.342085 6.425086 37 H 6.864545 4.693183 5.910139 5.329175 7.510381 38 H 3.745265 5.588537 5.043253 5.593906 3.223081 39 H 4.671206 7.181827 3.363374 7.316105 4.218776 40 H 4.588485 8.501592 2.156268 9.957559 5.816575 41 H 5.638852 9.353113 2.136810 9.738829 5.280080 42 H 1.077121 6.819608 4.896359 8.233014 3.143068 43 H 7.507735 1.076278 9.767368 2.938327 8.438797 44 H 3.127408 8.502989 5.730400 8.727350 1.077025 45 H 9.007918 2.721437 11.278169 2.156368 9.526070 46 H 7.544005 4.025567 8.784608 2.139177 7.330220 47 H 10.828650 5.057599 13.115283 3.397035 10.983212 48 H 9.665753 5.881817 11.062022 3.397921 9.161517 26 27 28 29 30 26 C 0.000000 27 C 2.408988 0.000000 28 C 1.381169 2.782115 0.000000 29 C 2.782654 1.382039 2.421279 0.000000 30 C 2.404966 2.404455 1.398908 1.397696 0.000000 31 C 3.708933 3.709404 2.447009 2.447031 1.426848 32 H 6.799333 6.116957 8.060046 7.491211 8.366748 33 H 5.703028 5.000803 6.810327 6.232272 7.042974 34 H 6.925109 6.444196 8.161083 7.756219 8.532409 35 H 6.172263 4.573529 7.097418 5.754362 6.922472 36 H 7.650256 6.267209 8.690515 7.495836 8.626885 37 H 6.513073 5.462253 7.586803 6.702065 7.672887 38 H 6.891636 5.291076 7.755398 6.368807 7.531185 39 H 8.693712 6.919450 9.573894 7.989379 9.264648 40 H 11.122272 10.207735 12.351917 11.531926 12.544166 41 H 11.112161 9.383509 12.035461 10.452693 11.739455 42 H 9.189689 8.623837 10.349711 9.849357 10.654371 43 H 2.910505 4.307337 4.243438 5.305490 5.282686 44 H 9.825397 8.486272 10.601860 9.368890 10.395755 45 H 1.080688 3.393827 2.125636 3.863277 3.379009 46 H 3.382875 1.079639 3.861660 2.141357 3.387419 47 H 2.140403 3.862338 1.080237 3.399314 2.151746 48 H 3.863003 2.141730 3.399464 1.080363 2.150502 31 32 33 34 35 31 C 0.000000 32 H 9.763470 0.000000 33 H 8.360731 3.320300 0.000000 34 H 9.902022 2.562544 1.772855 0.000000 35 H 8.157926 3.051466 4.241769 4.684731 0.000000 36 H 9.895833 2.503451 4.718583 4.514331 1.770887 37 H 8.970355 2.479105 4.893777 4.822163 1.768319 38 H 8.703248 4.021711 2.542044 3.481418 3.451745 39 H 10.410586 4.275043 4.487765 4.652275 3.446351 40 H 13.897091 4.515732 6.118434 4.702109 6.459895 41 H 12.876858 5.762630 6.552275 6.205481 5.487360 42 H 11.954788 4.685820 3.631354 2.541000 6.707014 43 H 6.615835 5.156097 4.595051 5.162994 5.902482 44 H 11.420096 6.843038 4.766478 5.174385 7.102514 45 H 4.570565 6.835299 5.865522 6.897831 6.657427 46 H 4.585390 5.543690 4.556170 5.982328 3.686555 47 H 2.667157 8.938074 7.675011 8.976852 8.124086 48 H 2.667320 8.013469 6.747738 8.315770 5.951592 36 37 38 39 40 36 H 0.000000 37 H 1.767852 0.000000 38 H 3.933556 4.791274 0.000000 39 H 3.055432 4.604475 2.385000 0.000000 40 H 4.983333 6.185562 5.967817 4.938634 0.000000 41 H 4.433297 6.198624 4.709898 2.494007 4.285763 42 H 6.208235 6.989428 4.557318 5.339321 4.231295 43 H 6.830656 5.666600 6.563366 8.233325 9.339745 44 H 7.102324 8.265016 3.740280 4.575468 6.584335 45 H 7.985030 6.762643 7.384817 9.193502 11.160345 46 H 5.410599 4.810292 4.429315 5.914803 9.453041 47 H 9.685203 8.516158 8.765606 10.623632 13.251871 48 H 7.716518 7.080703 6.489916 7.971263 11.870184 41 42 43 44 45 41 H 0.000000 42 H 6.130058 0.000000 43 H 10.392015 7.465897 0.000000 44 H 5.475507 4.155687 9.289929 0.000000 45 H 11.551475 9.165265 2.247983 10.216485 0.000000 46 H 8.371094 8.100645 4.774831 7.773100 4.281624 47 H 13.081291 11.139820 4.692034 11.502538 2.449001 48 H 10.394288 10.303533 6.323437 9.415041 4.943605 46 47 48 46 H 0.000000 47 H 4.941894 0.000000 48 H 2.474466 4.290623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898513 0.0620977 0.0603570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7225636984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6827454401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000055 -0.000120 0.000162 Rot= 1.000000 -0.000126 -0.000002 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3575 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3319 2785. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752411 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020040 0.000002580 -0.000038700 2 9 -0.000009469 0.000000427 -0.000012248 3 9 -0.000010815 -0.000002163 -0.000000849 4 8 -0.000009725 0.000009806 -0.000017986 5 7 0.000010283 0.000001379 0.000020656 6 7 0.000033496 0.000013473 -0.000000461 7 7 0.000003146 0.000023738 0.000003455 8 7 0.000004671 -0.000014332 -0.000016726 9 7 -0.000010226 0.000019583 0.000007226 10 6 0.000007847 -0.000040801 0.000011819 11 6 -0.000008031 0.000028014 0.000012081 12 6 -0.000014807 -0.000005166 0.000009182 13 6 -0.000002214 0.000010102 -0.000045705 14 6 0.000006071 -0.000014834 -0.000007178 15 6 0.000002929 -0.000004894 0.000029555 16 6 -0.000011991 -0.000011332 0.000036984 17 6 0.000023206 0.000005460 0.000029950 18 6 -0.000031828 0.000001192 -0.000016785 19 6 0.000006133 -0.000001193 0.000005154 20 6 -0.000024666 -0.000006219 0.000002127 21 6 0.000021411 -0.000028334 0.000017412 22 6 0.000015137 -0.000015164 0.000019785 23 6 0.000023767 0.000009016 -0.000017613 24 6 0.000006581 0.000003203 -0.000005567 25 6 -0.000019473 0.000010734 -0.000003026 26 6 0.000006306 0.000000516 -0.000004493 27 6 -0.000003844 -0.000000402 -0.000005175 28 6 -0.000010740 -0.000000063 0.000003843 29 6 0.000002857 0.000003051 0.000011076 30 6 0.000000475 0.000018331 0.000001038 31 6 0.000012366 -0.000025850 -0.000013138 32 1 0.000009357 -0.000007339 -0.000000458 33 1 -0.000001814 -0.000000371 -0.000000223 34 1 -0.000003311 -0.000010355 -0.000004217 35 1 -0.000000686 0.000003737 -0.000003648 36 1 0.000000928 0.000002841 -0.000003361 37 1 -0.000001403 0.000000253 -0.000006698 38 1 0.000001388 0.000003754 -0.000000480 39 1 0.000001064 0.000002021 -0.000000653 40 1 0.000000360 -0.000003620 -0.000001387 41 1 -0.000001008 0.000003794 0.000001243 42 1 -0.000004117 0.000006149 0.000009126 43 1 0.000001104 -0.000000880 -0.000005382 44 1 0.000000759 0.000002221 0.000002738 45 1 0.000000630 -0.000001236 -0.000000267 46 1 -0.000003600 0.000001040 0.000000580 47 1 0.000002476 0.000001770 -0.000000755 48 1 -0.000000937 0.000006363 -0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045705 RMS 0.000012996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031749 RMS 0.000007205 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= -2.01D-07 DEPred=-1.99D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.52D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00082 0.00258 0.00425 0.00598 0.00790 Eigenvalues --- 0.00916 0.01089 0.01324 0.01594 0.01716 Eigenvalues --- 0.01764 0.01819 0.01855 0.02031 0.02108 Eigenvalues --- 0.02117 0.02179 0.02187 0.02205 0.02221 Eigenvalues --- 0.02226 0.02233 0.02240 0.02255 0.02260 Eigenvalues --- 0.02285 0.02290 0.02315 0.02319 0.02332 Eigenvalues --- 0.02440 0.02444 0.02528 0.02571 0.02699 Eigenvalues --- 0.03110 0.03944 0.03992 0.04915 0.05147 Eigenvalues --- 0.05527 0.05673 0.05749 0.05948 0.06040 Eigenvalues --- 0.06714 0.07851 0.08060 0.09232 0.12826 Eigenvalues --- 0.15307 0.15895 0.15967 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16012 0.16031 0.16053 0.16522 0.16803 Eigenvalues --- 0.18278 0.19045 0.19995 0.22023 0.22407 Eigenvalues --- 0.22536 0.22710 0.23317 0.23715 0.23975 Eigenvalues --- 0.24487 0.24588 0.24754 0.24956 0.24986 Eigenvalues --- 0.25041 0.25197 0.25342 0.25846 0.26852 Eigenvalues --- 0.27680 0.28342 0.29329 0.29716 0.30492 Eigenvalues --- 0.31444 0.32574 0.33372 0.34451 0.34939 Eigenvalues --- 0.34961 0.35007 0.35086 0.35270 0.35797 Eigenvalues --- 0.35913 0.35933 0.35944 0.36018 0.36055 Eigenvalues --- 0.36142 0.36249 0.36344 0.36463 0.36497 Eigenvalues --- 0.37084 0.40496 0.41395 0.42146 0.42894 Eigenvalues --- 0.43459 0.44924 0.45926 0.46438 0.46950 Eigenvalues --- 0.47346 0.47806 0.48040 0.48242 0.48470 Eigenvalues --- 0.48797 0.49525 0.49935 0.51161 0.52620 Eigenvalues --- 0.53284 0.54326 0.55675 0.57423 0.61095 Eigenvalues --- 0.65102 0.65967 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.67749455D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08199 0.19935 -0.30479 -0.01788 0.12220 RFO-DIIS coefs: -0.34244 0.26156 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115705 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29521 -0.00003 0.00000 -0.00009 -0.00008 3.29512 R2 3.23264 0.00001 -0.00003 0.00003 -0.00000 3.23264 R3 2.55553 -0.00001 0.00002 -0.00003 -0.00001 2.55552 R4 2.53202 0.00001 0.00000 0.00001 0.00001 2.53203 R5 2.65698 0.00002 -0.00001 0.00003 0.00002 2.65701 R6 1.83605 0.00000 -0.00000 0.00001 0.00000 1.83606 R7 2.55133 0.00002 -0.00001 0.00004 0.00003 2.55136 R8 2.73058 -0.00000 0.00001 -0.00001 -0.00000 2.73058 R9 2.53053 -0.00001 0.00000 -0.00001 -0.00001 2.53052 R10 2.44703 0.00001 -0.00000 0.00001 0.00001 2.44704 R11 2.59968 -0.00002 0.00002 -0.00005 -0.00002 2.59966 R12 2.49509 0.00000 -0.00000 0.00001 0.00000 2.49510 R13 2.49584 0.00001 -0.00001 0.00001 0.00001 2.49585 R14 2.55496 -0.00001 0.00001 -0.00002 -0.00001 2.55495 R15 2.19109 -0.00001 -0.00000 -0.00001 -0.00001 2.19108 R16 2.93594 -0.00001 -0.00002 -0.00004 -0.00006 2.93588 R17 2.91665 0.00001 0.00001 -0.00001 -0.00000 2.91665 R18 2.88446 0.00000 -0.00003 0.00001 -0.00002 2.88444 R19 2.88371 0.00001 -0.00003 0.00004 0.00002 2.88373 R20 2.83470 -0.00000 -0.00001 -0.00001 -0.00001 2.83468 R21 2.06077 -0.00000 0.00000 0.00000 0.00001 2.06077 R22 2.05705 -0.00000 0.00000 -0.00000 0.00000 2.05705 R23 2.05137 -0.00000 0.00001 0.00001 0.00002 2.05138 R24 2.62652 0.00003 -0.00002 0.00003 0.00001 2.62653 R25 2.63092 -0.00002 0.00001 -0.00004 -0.00003 2.63089 R26 2.05407 0.00000 0.00001 -0.00000 0.00000 2.05407 R27 2.05734 -0.00000 0.00001 -0.00000 0.00001 2.05735 R28 2.05691 -0.00000 0.00001 -0.00000 0.00000 2.05691 R29 2.60842 -0.00001 0.00002 -0.00001 0.00000 2.60842 R30 2.62310 0.00001 -0.00001 0.00003 0.00002 2.62311 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58611 0.00001 0.00000 0.00002 0.00002 2.58613 R33 2.77129 0.00000 -0.00001 0.00001 -0.00000 2.77129 R34 2.61406 0.00001 -0.00002 0.00002 -0.00000 2.61406 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61188 -0.00002 0.00002 -0.00003 -0.00001 2.61187 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03387 -0.00000 -0.00000 -0.00001 -0.00001 2.03386 R40 2.64362 0.00000 0.00000 0.00000 0.00001 2.64363 R41 2.64303 -0.00000 -0.00002 -0.00000 -0.00002 2.64300 R42 2.03528 0.00000 -0.00000 0.00001 0.00000 2.03529 R43 2.61003 -0.00001 0.00001 -0.00001 -0.00001 2.61003 R44 2.04220 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00001 -0.00001 0.00001 2.61168 R46 2.04022 0.00000 0.00000 0.00001 0.00001 2.04023 R47 2.64355 0.00000 -0.00002 0.00001 -0.00001 2.64354 R48 2.04135 0.00000 -0.00000 0.00001 0.00000 2.04135 R49 2.64126 -0.00000 -0.00001 -0.00000 -0.00001 2.64125 R50 2.04159 0.00000 -0.00001 0.00001 0.00000 2.04159 R51 2.69635 0.00000 0.00001 -0.00000 0.00001 2.69636 A1 1.55995 0.00000 -0.00001 0.00001 0.00000 1.55995 A2 1.86493 0.00001 0.00001 0.00003 0.00004 1.86497 A3 2.09289 0.00001 -0.00004 0.00006 0.00002 2.09291 A4 1.91264 -0.00000 0.00000 -0.00001 -0.00001 1.91263 A5 2.26878 -0.00001 0.00004 -0.00007 -0.00003 2.26875 A6 1.95385 -0.00001 0.00000 -0.00003 -0.00003 1.95382 A7 1.79019 0.00001 -0.00001 0.00003 0.00001 1.79021 A8 1.79145 0.00002 -0.00002 0.00005 0.00003 1.79148 A9 1.87190 0.00000 0.00003 0.00004 0.00008 1.87198 A10 1.89706 0.00001 -0.00004 0.00003 -0.00001 1.89706 A11 1.92970 -0.00001 -0.00004 0.00003 -0.00002 1.92969 A12 1.92148 -0.00002 -0.00004 -0.00006 -0.00010 1.92139 A13 1.91164 0.00002 -0.00004 0.00009 0.00005 1.91169 A14 1.93113 -0.00000 0.00012 -0.00013 -0.00001 1.93113 A15 1.93856 0.00000 0.00004 0.00002 0.00005 1.93861 A16 1.94785 -0.00001 0.00002 -0.00001 0.00000 1.94785 A17 1.85396 0.00001 -0.00006 0.00005 -0.00002 1.85394 A18 1.92323 0.00001 0.00001 0.00003 0.00004 1.92327 A19 1.91361 -0.00000 0.00003 -0.00002 0.00001 1.91362 A20 1.88445 -0.00000 -0.00004 -0.00006 -0.00009 1.88435 A21 1.92859 0.00001 0.00001 -0.00001 -0.00000 1.92859 A22 1.90190 -0.00001 -0.00002 0.00002 0.00001 1.90191 A23 1.88105 0.00000 0.00003 -0.00001 0.00002 1.88106 A24 1.89049 0.00000 -0.00011 0.00005 -0.00007 1.89043 A25 1.95423 -0.00001 0.00010 -0.00010 -0.00000 1.95422 A26 1.90702 0.00000 -0.00001 0.00005 0.00005 1.90706 A27 2.13859 0.00001 0.00001 -0.00004 -0.00003 2.13856 A28 2.11087 -0.00001 -0.00000 0.00002 0.00002 2.11089 A29 2.03373 0.00000 -0.00001 0.00002 0.00001 2.03374 A30 1.91630 -0.00000 -0.00002 -0.00000 -0.00002 1.91628 A31 1.93011 -0.00000 0.00002 -0.00003 -0.00001 1.93010 A32 1.92185 0.00000 0.00001 0.00003 0.00003 1.92188 A33 1.90185 -0.00000 -0.00001 -0.00001 -0.00003 1.90182 A34 1.89809 0.00000 0.00001 0.00002 0.00002 1.89811 A35 1.89513 -0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98671 0.00001 0.00001 0.00003 0.00003 1.98675 A37 2.11759 -0.00002 -0.00005 -0.00007 -0.00012 2.11747 A38 2.17886 0.00002 0.00005 0.00004 0.00008 2.17895 A39 2.07523 0.00001 -0.00002 -0.00000 -0.00002 2.07521 A40 2.04805 -0.00000 -0.00001 0.00003 0.00002 2.04807 A41 2.15987 -0.00001 0.00003 -0.00003 -0.00000 2.15987 A42 2.12919 0.00000 -0.00001 0.00000 -0.00001 2.12918 A43 2.05936 -0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09462 -0.00000 0.00001 -0.00000 0.00001 2.09463 A45 1.99991 0.00001 -0.00003 0.00003 0.00001 1.99992 A46 2.07503 -0.00001 0.00001 -0.00005 -0.00004 2.07499 A47 2.20824 0.00000 0.00002 0.00001 0.00003 2.20827 A48 2.04407 0.00000 -0.00002 0.00001 -0.00001 2.04405 A49 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11364 A50 2.12547 -0.00000 0.00002 -0.00001 0.00002 2.12548 A51 2.06709 -0.00000 0.00001 -0.00001 0.00000 2.06709 A52 2.12249 0.00000 -0.00000 0.00001 0.00001 2.12250 A53 2.09361 0.00000 -0.00001 0.00000 -0.00001 2.09359 A54 1.92623 -0.00001 0.00001 -0.00001 -0.00000 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3.13231 0.00000 -0.00002 0.00012 0.00010 3.13240 D26 0.01726 -0.00001 0.00005 -0.00031 -0.00026 0.01700 D27 -3.13060 -0.00000 0.00003 -0.00002 0.00001 -3.13059 D28 -0.00812 0.00000 -0.00001 0.00006 0.00005 -0.00807 D29 3.13886 0.00000 -0.00002 0.00015 0.00013 3.13899 D30 -0.92252 0.00000 0.00040 -0.00000 0.00040 -0.92212 D31 1.23117 0.00001 0.00045 0.00004 0.00049 1.23166 D32 -3.00228 0.00000 0.00038 -0.00001 0.00037 -3.00192 D33 -2.98369 -0.00000 0.00044 -0.00003 0.00041 -2.98327 D34 -0.83000 0.00000 0.00049 0.00001 0.00050 -0.82950 D35 1.21973 -0.00000 0.00042 -0.00004 0.00038 1.22011 D36 1.17234 -0.00000 0.00034 0.00011 0.00045 1.17279 D37 -2.95716 0.00000 0.00039 0.00015 0.00054 -2.95662 D38 -0.90743 -0.00000 0.00032 0.00010 0.00042 -0.90701 D39 1.28865 -0.00001 -0.00019 0.00000 -0.00019 1.28846 D40 -0.79351 -0.00001 -0.00010 -0.00005 -0.00015 -0.79367 D41 -2.89750 -0.00000 -0.00008 -0.00009 -0.00017 -2.89767 D42 -2.94895 -0.00001 -0.00019 0.00004 -0.00015 -2.94910 D43 1.25208 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0.00000 -0.00002 0.00019 0.00017 1.07099 D62 -1.02367 0.00000 -0.00004 0.00020 0.00016 -1.02351 D63 1.84568 0.00000 0.00080 -0.00006 0.00074 1.84642 D64 -1.28925 0.00000 0.00082 0.00007 0.00088 -1.28837 D65 -2.27515 0.00000 0.00087 -0.00003 0.00084 -2.27431 D66 0.87311 0.00000 0.00088 0.00010 0.00098 0.87409 D67 -0.18558 -0.00000 0.00089 -0.00008 0.00082 -0.18476 D68 2.96268 0.00000 0.00091 0.00005 0.00096 2.96364 D69 0.00592 0.00000 0.00004 -0.00011 -0.00007 0.00585 D70 3.13920 -0.00000 0.00009 -0.00012 -0.00004 3.13917 D71 -3.13603 0.00000 -0.00007 0.00005 -0.00002 -3.13605 D72 -0.00275 0.00000 -0.00002 0.00004 0.00002 -0.00273 D73 -3.14104 0.00000 -0.00008 0.00012 0.00004 -3.14100 D74 0.00712 0.00000 -0.00010 0.00015 0.00005 0.00717 D75 0.00091 -0.00000 0.00003 -0.00004 -0.00001 0.00090 D76 -3.13412 -0.00000 0.00001 -0.00001 0.00000 -3.13412 D77 3.13602 -0.00000 0.00005 -0.00003 0.00002 3.13604 D78 -0.00266 -0.00000 0.00005 -0.00002 0.00002 -0.00264 D79 0.00261 -0.00000 0.00001 -0.00002 -0.00001 0.00260 D80 -3.13607 0.00000 0.00000 -0.00001 -0.00001 -3.13608 D81 0.00090 0.00000 -0.00002 0.00003 0.00001 0.00091 D82 -3.14068 -0.00000 0.00001 -0.00001 -0.00000 -3.14069 D83 3.13580 0.00000 -0.00000 0.00000 -0.00000 3.13580 D84 -0.00578 -0.00000 0.00002 -0.00004 -0.00002 -0.00580 D85 0.00380 -0.00000 0.00000 -0.00021 -0.00021 0.00359 D86 -3.13856 0.00000 -0.00019 0.00002 -0.00016 -3.13872 D87 -3.14062 -0.00000 0.00009 -0.00010 -0.00002 -3.14064 D88 0.00021 0.00000 -0.00010 0.00013 0.00003 0.00024 D89 -3.06007 -0.00000 -0.00155 0.00007 -0.00147 -3.06154 D90 0.08132 -0.00000 -0.00154 0.00002 -0.00152 0.07980 D91 0.08446 -0.00000 -0.00164 -0.00003 -0.00167 0.08279 D92 -3.05734 -0.00000 -0.00163 -0.00009 -0.00172 -3.05906 D93 -3.14142 0.00000 -0.00001 0.00001 0.00000 -3.14142 D94 -0.00061 -0.00000 0.00000 0.00001 0.00001 -0.00060 D95 -0.00276 -0.00000 -0.00000 -0.00000 -0.00000 -0.00276 D96 3.13805 -0.00000 0.00001 -0.00000 0.00001 3.13806 D97 3.13974 -0.00000 0.00001 -0.00001 0.00000 3.13974 D98 -0.00106 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D99 -0.00187 0.00000 -0.00001 0.00003 0.00002 -0.00185 D100 3.14052 0.00000 -0.00002 0.00003 0.00000 3.14052 D101 -3.13910 -0.00000 -0.00008 -0.00003 -0.00010 -3.13920 D102 0.00870 -0.00000 -0.00017 -0.00002 -0.00019 0.00851 D103 0.00270 0.00000 -0.00008 0.00002 -0.00006 0.00264 D104 -3.13269 -0.00000 -0.00018 0.00003 -0.00015 -3.13283 D105 3.13999 0.00000 0.00006 0.00003 0.00009 3.14008 D106 0.00020 -0.00000 0.00007 0.00001 0.00007 0.00028 D107 -0.00180 -0.00000 0.00006 -0.00002 0.00004 -0.00176 D108 -3.14159 -0.00000 0.00007 -0.00004 0.00002 -3.14156 D109 -0.00188 -0.00000 0.00004 -0.00002 0.00002 -0.00186 D110 -3.14023 0.00000 -0.00001 0.00000 -0.00001 -3.14024 D111 3.13359 -0.00000 0.00014 -0.00003 0.00011 3.13370 D112 -0.00476 0.00000 0.00009 -0.00001 0.00008 -0.00468 D113 0.00011 0.00000 -0.00000 0.00001 0.00000 0.00011 D114 -3.14078 -0.00000 -0.00003 -0.00000 -0.00003 -3.14080 D115 3.13986 0.00000 -0.00001 0.00004 0.00002 3.13988 D116 -0.00102 0.00000 -0.00004 0.00002 -0.00001 -0.00103 D117 0.00014 0.00000 0.00001 0.00001 0.00003 0.00016 D118 -3.13993 0.00000 -0.00002 0.00005 0.00003 -3.13990 D119 3.13850 0.00000 0.00007 -0.00001 0.00006 3.13856 D120 -0.00157 0.00000 0.00004 0.00003 0.00007 -0.00151 D121 0.00074 -0.00000 -0.00003 -0.00001 -0.00004 0.00070 D122 3.14081 -0.00000 -0.00000 -0.00004 -0.00005 3.14077 D123 -3.14156 -0.00000 -0.00001 0.00001 -0.00001 -3.14156 D124 -0.00149 -0.00000 0.00002 -0.00003 -0.00001 -0.00150 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004973 0.000006 NO RMS Displacement 0.001157 0.000004 NO Predicted change in Energy=-6.971680D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744530 -1.568260 2.601537 2 9 0 -3.556815 -0.948246 1.732371 3 9 0 -6.923876 -0.956794 -1.508921 4 8 0 -0.782220 0.317911 -1.212944 5 7 0 -2.185675 1.986103 0.811703 6 7 0 1.563665 -1.043223 0.236084 7 7 0 -1.977379 2.728052 -0.296877 8 7 0 -3.799600 3.457043 0.806825 9 7 0 8.660968 0.770727 -1.745313 10 6 0 -1.503093 -0.183607 -0.114884 11 6 0 -0.863879 -1.545487 0.272879 12 6 0 -1.377472 0.813577 1.056439 13 6 0 -2.968271 -0.395066 -0.486869 14 6 0 -0.773978 -2.473266 -0.935353 15 6 0 0.491979 -1.363896 0.888366 16 6 0 -3.929346 -0.769724 0.444686 17 6 0 -3.407146 -0.218361 -1.796224 18 6 0 2.656554 -0.934452 1.064489 19 6 0 -5.260655 -0.965031 0.136868 20 6 0 -4.734208 -0.404091 -2.158451 21 6 0 -3.280720 2.424186 1.445836 22 6 0 2.397009 -1.182602 2.385061 23 6 0 -5.637740 -0.774561 -1.180343 24 6 0 3.953298 -0.572933 0.482776 25 6 0 -2.970311 3.597171 -0.251759 26 6 0 5.120814 -0.537930 1.252670 27 6 0 4.030901 -0.254137 -0.876811 28 6 0 6.331871 -0.192051 0.685810 29 6 0 5.237349 0.092403 -1.455117 30 6 0 6.396582 0.125726 -0.674984 31 6 0 7.645780 0.481631 -1.265531 32 1 0 -1.518640 -1.986075 1.025469 33 1 0 -0.334462 1.113785 1.139696 34 1 0 -1.701092 0.378346 1.996785 35 1 0 -0.099059 -2.050176 -1.674932 36 1 0 -1.754875 -2.608637 -1.387885 37 1 0 -0.394527 -3.447300 -0.631974 38 1 0 -1.022361 1.255019 -1.303318 39 1 0 -2.678831 0.065903 -2.540782 40 1 0 -5.972014 -1.251126 0.895871 41 1 0 -5.067659 -0.266161 -3.175946 42 1 0 -3.648686 1.971504 2.351306 43 1 0 3.071608 -1.160894 3.223398 44 1 0 -3.091756 4.356060 -1.006298 45 1 0 5.088448 -0.787929 2.303548 46 1 0 3.128941 -0.281606 -1.469551 47 1 0 7.228852 -0.168743 1.287304 48 1 0 5.288797 0.338029 -2.505929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722053 4.673665 0.000000 4 O 4.520937 4.239859 6.279523 0.000000 5 N 4.941973 3.367203 6.041232 2.975188 0.000000 6 N 2.557735 5.335467 8.665498 3.074987 4.854452 7 N 5.853878 4.486383 6.286094 2.841894 1.350121 8 N 7.008836 4.508010 5.882664 4.799813 2.183677 9 N 9.329306 12.818868 15.682078 9.469016 11.210046 10 C 3.787877 2.866147 5.650314 1.406027 2.456038 11 C 2.830220 3.120692 6.343889 2.384657 3.809147 12 C 3.544484 2.882784 6.362223 2.397938 1.444958 13 C 4.969862 2.361655 4.123947 2.411294 2.822890 14 C 3.954048 4.145675 6.360024 2.804958 4.993101 15 C 1.743703 4.156663 7.804333 2.977845 4.289312 16 C 5.209106 1.352324 3.580333 3.719555 3.281718 17 C 6.196688 3.606399 3.604887 2.741904 3.626697 18 C 2.533784 6.249177 9.920059 4.310485 5.660452 19 C 6.519258 2.334305 2.339870 4.850186 4.315101 20 C 7.350466 4.101323 2.349897 4.127163 4.585832 21 C 5.786009 3.395825 5.782232 4.212838 1.339091 22 C 1.710637 5.994076 10.104107 5.030375 5.789398 23 C 7.460961 3.583897 1.339895 4.977010 4.848326 24 C 3.971903 7.622608 11.064679 5.108248 6.659117 25 C 6.973021 4.994154 6.160335 4.057729 2.083782 26 C 4.693920 8.700559 12.364319 6.454265 7.742737 27 C 4.962464 8.053760 10.995473 4.858638 6.820232 28 C 6.064844 9.972624 13.457953 7.380760 8.792542 29 C 6.276915 9.411714 12.206518 6.028658 7.989108 30 C 6.749138 10.296547 13.390365 7.201495 8.906535 31 C 8.172118 11.684610 14.642513 8.429754 10.160504 32 H 2.789355 2.393942 6.057980 3.295627 4.033463 33 H 3.239532 3.871278 7.397489 2.523651 2.072560 34 H 3.183719 2.296403 6.430400 3.339212 2.055267 35 H 4.385438 4.977955 6.913839 2.507584 5.179659 36 H 4.821296 3.967352 5.427873 3.088907 5.112280 37 H 3.909454 4.672844 7.043015 3.829444 5.900362 38 H 5.132319 4.526946 6.305733 0.971601 2.522121 39 H 6.390096 4.478748 4.486764 2.328904 3.894807 40 H 6.936991 2.573840 2.603016 5.817468 4.982279 41 H 8.297970 5.180682 2.588723 4.749684 5.411088 42 H 5.647380 2.986044 5.848346 4.863627 2.123909 43 H 2.442939 6.797381 11.061022 6.059702 6.584746 44 H 7.926609 5.987674 6.569945 4.656534 3.121347 45 H 4.423498 8.665594 12.603942 6.932051 7.926772 46 H 4.890260 7.442852 10.075542 3.965154 6.212227 47 H 6.762565 10.822954 14.447824 8.406269 9.669689 48 H 7.097218 9.892550 12.321524 6.207211 8.342096 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024440 2.251683 0.000000 9 N 7.588680 10.913455 12.999826 0.000000 10 C 3.204235 2.955643 4.402025 10.338142 0.000000 11 C 2.479232 4.452824 5.824849 10.008029 1.553600 12 C 3.573650 2.420034 3.594013 10.422184 1.543423 13 C 4.634783 3.282047 4.147710 11.755082 1.526380 14 C 2.980245 5.376758 6.881725 10.009882 2.539156 15 C 1.294918 4.924080 6.454902 8.844504 2.525847 16 C 5.503771 4.073639 4.244236 12.871872 2.557999 17 C 5.433197 3.601892 4.520894 12.108685 2.540380 18 C 1.375679 6.061401 7.812397 6.845116 4.388319 19 C 6.825489 4.960534 4.705131 14.155106 3.846203 20 C 6.767975 4.569013 4.957288 13.452941 3.829476 21 C 6.079020 2.197290 1.320745 12.470816 3.520851 22 C 2.309110 6.451455 7.900323 7.753235 4.739041 23 C 7.344295 5.142670 5.023353 14.393059 4.310422 24 C 2.447933 6.832078 8.743749 5.378843 5.502815 25 C 6.506012 1.320348 1.352020 12.062592 4.057801 26 C 3.733910 7.965681 9.784293 4.820080 6.772879 27 C 2.819299 6.732696 8.827471 4.821012 5.586644 28 C 4.864415 8.862072 10.769273 3.501713 7.875775 29 C 4.200686 7.767912 9.904728 3.502214 6.877933 30 C 5.055054 8.777145 10.828461 2.586324 7.925544 31 C 6.447647 9.929244 12.006018 1.159471 9.244912 32 H 3.318539 4.917523 5.905770 10.904201 2.132965 33 H 3.011990 2.714549 4.196289 9.452974 2.150091 34 H 3.972350 3.295199 3.911281 11.024044 2.194115 35 H 2.725910 5.315880 7.083967 9.203288 2.808761 36 H 4.012543 5.451611 6.766841 10.956169 2.750400 37 H 3.219879 6.383783 7.831642 10.051530 3.485397 38 H 3.786714 2.023563 4.124884 9.705501 1.926947 39 H 5.190368 3.551645 4.895143 11.389495 2.707323 40 H 7.567364 5.763126 5.185959 15.006262 4.704517 41 H 7.498015 5.177275 5.597561 13.841858 4.699260 42 H 6.382111 3.221569 2.148260 13.028880 3.915376 43 H 3.348400 7.280694 8.624307 7.724000 5.746921 44 H 7.236623 2.096550 2.143989 12.309642 4.891528 45 H 4.094347 8.309647 9.962799 5.620105 7.047157 46 H 2.437076 6.042160 8.195369 5.637976 4.827055 47 H 5.827875 9.780375 11.619120 3.482861 8.843824 48 H 4.827329 7.961748 10.163737 3.483863 7.219347 11 12 13 14 15 11 C 0.000000 12 C 2.538292 0.000000 13 C 2.515780 2.524531 0.000000 14 C 1.526002 3.890344 3.055319 0.000000 15 C 1.500050 2.874802 3.847497 2.481794 0.000000 16 C 3.166767 3.064824 1.389902 3.842253 4.483080 17 C 3.537041 3.649953 1.392209 3.572011 4.870569 18 C 3.659707 4.396480 5.859719 4.258623 2.213781 19 C 4.437011 4.369001 2.443139 4.853318 5.815208 20 C 4.711008 4.804779 2.431625 4.632588 6.125141 21 C 4.793250 2.523498 3.432369 5.994902 5.375276 22 C 3.902100 4.471764 6.136320 4.769289 2.429424 23 C 5.049349 5.067076 2.784059 5.157692 6.496178 24 C 4.918853 5.537924 6.991421 5.288620 3.573633 25 C 5.582046 3.463656 3.999155 6.491639 6.156259 26 C 6.147497 6.640241 8.275247 6.578872 4.716042 27 C 5.191170 5.841914 7.011443 5.292903 4.107479 28 C 7.333561 7.783484 9.375982 7.637094 5.959747 29 C 6.549323 7.112233 8.276916 6.556589 5.489194 30 C 7.510372 7.994177 9.381209 7.631480 6.287080 31 C 8.882016 9.323133 10.678623 8.929320 7.695590 32 H 1.090514 2.803380 2.630571 2.153300 2.109145 33 H 2.846643 1.088543 3.443732 4.167245 2.623943 34 H 2.715494 1.085545 2.893518 4.193884 3.012235 35 H 2.152587 4.158823 3.518986 1.086967 2.718603 36 H 2.163862 4.222405 2.680309 1.088701 3.432062 37 H 2.157764 4.687429 3.995165 1.088469 2.727251 38 H 3.217507 2.426814 2.678794 3.754624 3.735695 39 H 3.715820 3.897762 2.124812 3.557140 4.884405 40 H 5.154397 5.039703 3.415740 5.645049 6.464981 41 H 5.585950 5.718076 3.413969 5.322336 6.973752 42 H 4.944111 2.859351 3.757506 6.230734 5.514544 43 H 4.933714 5.328092 7.129706 5.814298 3.485408 44 H 6.436457 4.443291 4.781030 7.212268 7.010763 45 H 6.334643 6.777036 8.535308 6.906438 4.843759 46 H 4.536085 5.280890 6.176935 4.507939 3.699282 47 H 8.271444 8.665279 10.352789 8.619532 6.853686 48 H 7.008911 7.573358 8.531894 6.864935 6.117781 16 17 18 19 20 16 C 0.000000 17 C 2.366088 0.000000 18 C 6.617052 6.742768 0.000000 19 C 1.380318 2.780261 7.971425 0.000000 20 C 2.749147 1.388091 8.080345 2.420803 0.000000 21 C 3.409410 4.184494 6.832063 4.137672 4.806523 22 C 6.630105 7.218110 1.368522 7.983829 8.491397 23 C 2.357828 2.379961 8.594192 1.383299 1.382140 24 C 7.885193 7.713346 1.466503 9.228777 9.081704 25 C 4.524882 4.139382 7.343686 5.119609 4.770420 26 C 9.089113 9.062229 2.503043 10.449992 10.429531 27 C 8.085649 7.494741 2.473925 9.373683 8.859584 28 C 10.280293 10.050355 3.768622 11.631229 11.427724 29 C 9.401107 8.656802 3.750113 10.670551 10.008653 30 C 10.424984 9.873634 4.258821 11.736269 11.241702 31 C 11.767510 11.087777 5.685654 13.062757 12.443710 32 H 2.761942 3.827952 4.305772 3.979299 4.793735 33 H 4.117504 4.453720 3.625894 5.440084 5.704339 34 H 2.948252 4.201618 4.645610 4.234907 5.203651 35 H 4.561079 3.783345 4.042606 5.576937 4.942468 36 H 3.386480 2.934307 5.317682 4.161347 3.785528 37 H 4.563284 4.566990 4.301335 5.516519 5.515803 38 H 3.950401 2.846227 4.892311 4.996588 4.154721 39 H 3.342915 1.079637 6.516519 3.859851 2.142813 40 H 2.146580 3.859083 8.636023 1.078873 3.402721 41 H 3.828617 2.159449 8.836932 3.391224 1.079588 42 H 3.350865 4.696366 7.060915 4.015646 5.211498 43 H 7.542388 8.249802 2.210075 8.887724 9.511457 44 H 5.392640 4.652825 8.082125 5.858750 5.165669 45 H 9.207405 9.450272 2.733285 10.574961 10.795431 46 H 7.329528 6.544551 2.659082 8.569304 7.894219 47 H 11.206096 11.074072 4.641322 12.567632 12.451644 48 H 9.742044 8.742578 4.614737 10.953231 10.056446 21 22 23 24 25 21 C 0.000000 22 C 6.791735 0.000000 23 C 4.762809 8.799761 0.000000 24 C 7.889310 2.532276 9.736253 0.000000 25 C 2.086643 7.655532 5.204757 8.115767 0.000000 26 C 8.910511 3.019441 11.032771 1.398948 9.210248 27 C 8.125755 3.764500 9.687393 1.398617 8.015000 28 C 9.991208 4.399066 12.128208 2.417416 10.088004 29 C 9.295710 4.943696 10.913051 2.418034 9.005395 30 C 10.170101 5.203093 12.078526 2.792520 9.998436 31 C 11.424247 6.606519 13.343057 4.219373 11.110162 32 H 4.767812 4.222128 4.827044 5.677464 5.908578 33 H 3.239028 3.779585 6.088775 4.654186 3.879569 34 H 2.642769 4.402471 5.188500 5.930370 4.126464 35 H 6.315225 4.844231 5.705155 4.822815 6.493230 36 H 5.973900 5.788509 4.299249 6.342453 6.424961 37 H 6.864528 4.692976 5.910628 5.329937 7.510246 38 H 3.744994 5.589116 5.043416 5.593632 3.222726 39 H 4.670856 7.182398 3.363378 7.316772 4.218346 40 H 4.588404 8.500761 2.156274 9.957029 5.816637 41 H 5.638439 9.353391 2.136795 9.739508 5.279685 42 H 1.077123 6.819087 4.895892 8.231386 3.143077 43 H 7.507636 1.076273 9.767033 2.938381 8.439235 44 H 3.127428 8.503213 5.730235 8.726116 1.077028 45 H 9.005349 2.721443 11.277800 2.156385 9.523775 46 H 7.543510 4.025612 8.785291 2.139163 7.329993 47 H 10.825872 5.057637 13.115086 3.397042 10.980608 48 H 9.664632 5.881882 11.062741 3.397906 9.160576 26 27 28 29 30 26 C 0.000000 27 C 2.408971 0.000000 28 C 1.381166 2.782104 0.000000 29 C 2.782627 1.382043 2.421252 0.000000 30 C 2.404968 2.404470 1.398904 1.397691 0.000000 31 C 3.708948 3.709422 2.447027 2.447035 1.426853 32 H 6.799346 6.116836 8.060050 7.491112 8.366719 33 H 5.700962 4.999390 6.808173 6.230678 7.041042 34 H 6.923271 6.443084 8.159198 7.754957 8.530797 35 H 6.172910 4.573765 7.098069 5.754669 6.922990 36 H 7.650847 6.267382 8.691120 7.496088 8.627353 37 H 6.514238 5.462659 7.587992 6.702617 7.673820 38 H 6.891033 5.291022 7.754700 6.368570 7.530658 39 H 8.694214 6.920385 9.574455 7.990324 9.265414 40 H 11.121457 10.207581 12.351168 11.531784 12.543742 41 H 11.112672 9.384559 12.036109 10.453851 11.740409 42 H 9.187404 8.622660 10.347288 9.847918 10.652358 43 H 2.910515 4.307454 4.243503 5.305628 5.282823 44 H 9.823461 8.485454 10.599684 9.367721 10.393943 45 H 1.080690 3.393821 2.125616 3.863252 3.378999 46 H 3.382861 1.079642 3.861653 2.141372 3.387438 47 H 2.140403 3.862328 1.080238 3.399288 2.151735 48 H 3.862977 2.141726 3.399440 1.080363 2.150493 31 32 33 34 35 31 C 0.000000 32 H 9.763445 0.000000 33 H 8.358768 3.320310 0.000000 34 H 9.900374 2.562661 1.772893 0.000000 35 H 8.158443 3.051472 4.241249 4.684627 0.000000 36 H 9.896315 2.503531 4.718333 4.514527 1.770876 37 H 8.971311 2.479098 4.893456 4.822142 1.768337 38 H 8.702656 4.021720 2.541941 3.481366 3.451797 39 H 10.411373 4.274904 4.487765 4.652215 3.447131 40 H 13.896706 4.515472 6.118353 4.701911 6.460581 41 H 12.877904 5.762423 6.552264 6.205345 5.488418 42 H 11.952665 4.685869 3.631495 2.541055 6.707037 43 H 6.615997 5.155792 4.595356 5.162607 5.902337 44 H 11.418103 6.842912 4.766582 5.174424 7.102335 45 H 4.570564 6.835397 5.863363 6.895807 6.658212 46 H 4.585411 5.543496 4.555265 5.981659 3.686462 47 H 2.667168 8.938114 7.672705 8.974775 8.124833 48 H 2.667317 8.013328 6.746364 8.314723 5.951728 36 37 38 39 40 36 H 0.000000 37 H 1.767853 0.000000 38 H 3.933392 4.791313 0.000000 39 H 3.055492 4.604801 2.385206 0.000000 40 H 4.984239 6.185940 5.967936 4.938644 0.000000 41 H 4.433835 6.199161 4.710113 2.494032 4.285756 42 H 6.208523 6.989488 4.557105 5.338956 4.231016 43 H 6.830434 5.666183 6.564173 8.233975 9.338771 44 H 7.102103 8.264840 3.739929 4.574996 6.584426 45 H 7.985782 6.764063 7.384111 9.193866 11.159298 46 H 5.410490 4.810195 4.429690 5.915954 9.453178 47 H 9.685922 8.517539 8.764756 10.624100 13.250949 48 H 7.716617 7.081002 6.489827 7.972350 11.870279 41 42 43 44 45 41 H 0.000000 42 H 6.129530 0.000000 43 H 10.392296 7.465575 0.000000 44 H 5.475079 4.155692 9.290542 0.000000 45 H 11.551779 9.162655 2.247859 10.214276 0.000000 46 H 8.372351 8.100103 4.774956 7.773006 4.281624 47 H 13.081830 11.137037 4.692068 11.499974 2.448974 48 H 10.395679 10.302406 6.323597 9.414199 4.943581 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.474471 4.290601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898687 0.0621072 0.0603584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7693070999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7294882104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 0.000002 0.000085 Rot= 1.000000 -0.000052 -0.000001 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2601 2149. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752415 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005019 -0.000018254 -0.000028647 2 9 -0.000013835 0.000000486 -0.000009537 3 9 -0.000006334 -0.000001355 0.000000672 4 8 -0.000007363 -0.000002720 -0.000011241 5 7 0.000030345 0.000031686 0.000034346 6 7 0.000021904 -0.000008281 -0.000003072 7 7 -0.000015158 -0.000010514 -0.000015384 8 7 0.000012250 0.000007917 0.000005193 9 7 -0.000000527 -0.000003275 -0.000004754 10 6 0.000005998 -0.000021651 0.000006121 11 6 -0.000006492 0.000019880 0.000009894 12 6 -0.000005574 0.000008315 0.000012192 13 6 -0.000002155 0.000005763 -0.000034820 14 6 0.000003376 -0.000006203 -0.000008572 15 6 -0.000005682 0.000010900 0.000023328 16 6 -0.000013345 -0.000014070 0.000030351 17 6 0.000016134 0.000003963 0.000019733 18 6 -0.000020585 -0.000006467 -0.000007880 19 6 0.000012739 0.000000062 0.000008986 20 6 -0.000018495 -0.000003563 0.000001145 21 6 -0.000014252 -0.000049573 -0.000012935 22 6 0.000010876 0.000006709 0.000012781 23 6 0.000014286 0.000006812 -0.000018840 24 6 0.000009948 -0.000001459 0.000001480 25 6 -0.000008723 0.000010513 0.000009324 26 6 0.000005062 0.000001454 -0.000000176 27 6 -0.000001260 0.000007035 -0.000014171 28 6 -0.000003413 -0.000002906 0.000006966 29 6 -0.000000957 0.000001462 0.000003339 30 6 0.000001633 -0.000002513 -0.000009947 31 6 -0.000003827 0.000019506 0.000010883 32 1 0.000009432 -0.000009418 -0.000007208 33 1 -0.000002492 -0.000000101 0.000005030 34 1 0.000000247 -0.000005527 -0.000008684 35 1 0.000000179 0.000002339 -0.000003162 36 1 0.000000491 0.000003351 -0.000002413 37 1 -0.000001134 0.000002024 -0.000005240 38 1 -0.000001734 0.000002628 0.000001232 39 1 0.000000586 0.000003146 -0.000000484 40 1 -0.000001243 -0.000003917 -0.000001414 41 1 -0.000000112 0.000003781 -0.000000283 42 1 -0.000001213 0.000002058 0.000006703 43 1 0.000001861 0.000000745 -0.000003321 44 1 0.000001832 0.000000831 0.000004110 45 1 -0.000000165 -0.000000569 -0.000000837 46 1 0.000001901 0.000002828 0.000001279 47 1 0.000001045 0.000000606 0.000000043 48 1 -0.000001038 0.000005535 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049573 RMS 0.000011315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029756 RMS 0.000005812 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= -4.04D-08 DEPred=-6.97D-08 R= 5.79D-01 Trust test= 5.79D-01 RLast= 4.43D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00075 0.00224 0.00426 0.00589 0.00753 Eigenvalues --- 0.00930 0.01089 0.01340 0.01595 0.01651 Eigenvalues --- 0.01781 0.01829 0.01858 0.02062 0.02109 Eigenvalues --- 0.02117 0.02180 0.02186 0.02196 0.02222 Eigenvalues --- 0.02225 0.02232 0.02241 0.02255 0.02260 Eigenvalues --- 0.02285 0.02291 0.02315 0.02319 0.02332 Eigenvalues --- 0.02439 0.02494 0.02532 0.02563 0.03106 Eigenvalues --- 0.03577 0.03964 0.04878 0.05155 0.05293 Eigenvalues --- 0.05543 0.05671 0.05748 0.05998 0.06168 Eigenvalues --- 0.06704 0.07878 0.08307 0.09206 0.12938 Eigenvalues --- 0.15287 0.15647 0.15970 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16033 0.16062 0.16539 0.16829 Eigenvalues --- 0.18142 0.19063 0.20155 0.22020 0.22437 Eigenvalues --- 0.22576 0.22716 0.23196 0.23603 0.23944 Eigenvalues --- 0.24291 0.24577 0.24700 0.24968 0.25010 Eigenvalues --- 0.25038 0.25130 0.25457 0.25915 0.26809 Eigenvalues --- 0.27613 0.28355 0.29342 0.29647 0.30430 Eigenvalues --- 0.31372 0.32595 0.33331 0.34443 0.34941 Eigenvalues --- 0.34963 0.35020 0.35122 0.35270 0.35802 Eigenvalues --- 0.35922 0.35934 0.35941 0.36022 0.36058 Eigenvalues --- 0.36141 0.36262 0.36345 0.36476 0.36498 Eigenvalues --- 0.37676 0.40545 0.41431 0.42157 0.42895 Eigenvalues --- 0.43450 0.45003 0.45939 0.46461 0.47008 Eigenvalues --- 0.47357 0.47644 0.48013 0.48095 0.48308 Eigenvalues --- 0.48807 0.49447 0.49866 0.52215 0.52733 Eigenvalues --- 0.53308 0.54356 0.55682 0.57275 0.60996 Eigenvalues --- 0.64491 0.65792 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.82024950D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74592 0.41281 0.01041 -0.32261 0.06520 RFO-DIIS coefs: 0.07100 0.01726 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030802 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29512 -0.00002 -0.00004 -0.00003 -0.00007 3.29505 R2 3.23264 0.00001 0.00000 0.00001 0.00001 3.23265 R3 2.55552 -0.00001 0.00000 -0.00002 -0.00002 2.55550 R4 2.53203 0.00001 0.00001 0.00000 0.00001 2.53205 R5 2.65701 0.00000 0.00001 0.00001 0.00001 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55136 0.00001 0.00001 0.00001 0.00002 2.55138 R8 2.73058 -0.00000 0.00002 -0.00002 0.00000 2.73058 R9 2.53052 -0.00001 -0.00001 -0.00000 -0.00001 2.53051 R10 2.44704 0.00001 0.00000 0.00001 0.00002 2.44706 R11 2.59966 -0.00001 -0.00000 -0.00002 -0.00002 2.59963 R12 2.49510 0.00000 -0.00000 0.00001 0.00000 2.49510 R13 2.49585 0.00001 -0.00001 0.00001 0.00001 2.49585 R14 2.55495 -0.00000 -0.00001 -0.00000 -0.00001 2.55493 R15 2.19108 -0.00000 -0.00001 0.00000 -0.00000 2.19108 R16 2.93588 -0.00000 -0.00003 0.00000 -0.00003 2.93585 R17 2.91665 0.00001 0.00002 0.00001 0.00003 2.91667 R18 2.88444 0.00001 -0.00002 0.00003 0.00002 2.88446 R19 2.88373 0.00001 -0.00001 0.00003 0.00002 2.88374 R20 2.83468 0.00001 0.00000 0.00000 0.00001 2.83469 R21 2.06077 -0.00001 0.00001 -0.00001 -0.00000 2.06077 R22 2.05705 -0.00000 0.00001 -0.00001 -0.00000 2.05705 R23 2.05138 -0.00001 0.00001 -0.00001 -0.00000 2.05138 R24 2.62653 0.00003 0.00000 0.00004 0.00004 2.62658 R25 2.63089 -0.00001 -0.00001 -0.00002 -0.00003 2.63086 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00001 -0.00001 0.00000 2.05735 R28 2.05691 -0.00000 0.00000 -0.00001 -0.00000 2.05691 R29 2.60842 -0.00001 0.00001 -0.00002 -0.00001 2.60842 R30 2.62311 0.00001 0.00001 0.00001 0.00002 2.62313 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58613 0.00000 0.00000 0.00001 0.00001 2.58614 R33 2.77129 0.00001 0.00000 0.00001 0.00001 2.77130 R34 2.61406 0.00001 -0.00001 0.00002 0.00001 2.61407 R35 2.03878 0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61187 -0.00001 -0.00000 -0.00002 -0.00002 2.61184 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 -0.00001 0.00001 0.00000 2.64363 R41 2.64300 0.00001 -0.00001 0.00001 0.00000 2.64300 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61003 -0.00001 -0.00000 -0.00001 -0.00001 2.61002 R44 2.04221 0.00000 0.00001 -0.00001 0.00000 2.04221 R45 2.61168 -0.00000 0.00001 -0.00001 -0.00000 2.61168 R46 2.04023 -0.00000 0.00000 -0.00000 0.00000 2.04023 R47 2.64354 0.00001 -0.00001 0.00001 0.00000 2.64355 R48 2.04135 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00001 0.00001 -0.00000 2.64125 R50 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R51 2.69636 -0.00000 0.00002 -0.00002 0.00000 2.69636 A1 1.55995 0.00001 0.00001 0.00001 0.00002 1.55997 A2 1.86497 -0.00000 0.00001 0.00000 0.00001 1.86498 A3 2.09291 0.00001 -0.00001 0.00002 0.00002 2.09292 A4 1.91263 0.00000 0.00000 -0.00001 -0.00001 1.91262 A5 2.26875 -0.00001 -0.00001 -0.00005 -0.00005 2.26870 A6 1.95382 -0.00000 0.00001 -0.00002 -0.00001 1.95381 A7 1.79021 0.00000 -0.00001 0.00001 0.00000 1.79021 A8 1.79148 0.00001 -0.00000 0.00001 0.00001 1.79149 A9 1.87198 -0.00000 0.00000 -0.00001 -0.00001 1.87197 A10 1.89706 0.00001 -0.00002 0.00002 0.00001 1.89706 A11 1.92969 -0.00001 -0.00001 -0.00005 -0.00006 1.92962 A12 1.92139 -0.00000 -0.00000 0.00000 0.00000 1.92139 A13 1.91169 0.00001 -0.00000 0.00007 0.00007 1.91176 A14 1.93113 -0.00000 0.00003 -0.00004 -0.00001 1.93112 A15 1.93861 -0.00001 -0.00001 -0.00000 -0.00002 1.93859 A16 1.94785 0.00001 0.00002 0.00001 0.00003 1.94788 A17 1.85394 0.00001 0.00000 0.00004 0.00004 1.85398 A18 1.92327 0.00000 0.00003 -0.00002 0.00001 1.92328 A19 1.91362 -0.00000 -0.00000 -0.00003 -0.00003 1.91360 A20 1.88435 -0.00000 -0.00004 -0.00000 -0.00004 1.88431 A21 1.92859 0.00000 0.00001 -0.00001 0.00000 1.92859 A22 1.90191 -0.00000 0.00002 -0.00001 0.00001 1.90191 A23 1.88106 0.00000 -0.00003 0.00003 -0.00000 1.88106 A24 1.89043 0.00000 -0.00005 0.00006 0.00001 1.89044 A25 1.95422 -0.00001 0.00004 -0.00008 -0.00005 1.95418 A26 1.90706 0.00000 0.00001 0.00001 0.00002 1.90709 A27 2.13856 0.00002 -0.00002 0.00005 0.00003 2.13859 A28 2.11089 -0.00002 0.00002 -0.00005 -0.00003 2.11085 A29 2.03374 0.00000 0.00000 0.00000 0.00001 2.03374 A30 1.91628 0.00000 -0.00002 0.00002 -0.00000 1.91628 A31 1.93010 -0.00000 0.00001 -0.00003 -0.00002 1.93008 A32 1.92188 0.00000 0.00001 0.00001 0.00002 1.92190 A33 1.90182 0.00000 -0.00001 -0.00000 -0.00001 1.90181 A34 1.89811 0.00000 0.00001 0.00001 0.00002 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 0.00000 1.89513 A36 1.98675 -0.00000 -0.00000 0.00001 0.00001 1.98676 A37 2.11747 -0.00001 -0.00003 -0.00002 -0.00005 2.11742 A38 2.17895 0.00001 0.00003 0.00001 0.00004 2.17899 A39 2.07521 0.00002 -0.00001 0.00004 0.00003 2.07524 A40 2.04807 -0.00001 0.00001 -0.00001 -0.00001 2.04807 A41 2.15987 -0.00001 0.00000 -0.00003 -0.00002 2.15985 A42 2.12918 0.00001 -0.00001 0.00002 0.00001 2.12919 A43 2.05936 -0.00000 0.00001 -0.00001 -0.00000 2.05936 A44 2.09463 -0.00000 -0.00000 -0.00000 -0.00001 2.09462 A45 1.99992 0.00000 -0.00001 0.00003 0.00002 1.99994 A46 2.07499 0.00000 -0.00000 -0.00001 -0.00001 2.07498 A47 2.20827 -0.00001 0.00001 -0.00002 -0.00000 2.20827 A48 2.04405 0.00000 -0.00001 0.00002 0.00001 2.04406 A49 2.11364 -0.00000 -0.00000 0.00000 -0.00000 2.11364 A50 2.12548 -0.00000 0.00001 -0.00002 -0.00001 2.12548 A51 2.06709 -0.00000 0.00000 -0.00002 -0.00001 2.06708 A52 2.12250 0.00000 0.00000 0.00001 0.00001 2.12251 A53 2.09359 0.00000 -0.00000 0.00001 0.00000 2.09360 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14118 0.00001 0.00003 0.00001 0.00004 2.14123 A56 2.21576 -0.00000 -0.00003 -0.00001 -0.00004 2.21572 A57 1.92431 -0.00001 -0.00001 -0.00002 -0.00003 1.92428 A58 2.10768 0.00001 0.00000 0.00003 0.00003 2.10771 A59 2.25120 0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06740 -0.00001 0.00000 -0.00002 -0.00001 2.06739 A61 2.08335 0.00000 -0.00001 0.00001 0.00000 2.08335 A62 2.13243 0.00000 0.00001 0.00000 0.00001 2.13244 A63 2.12448 -0.00000 0.00001 -0.00000 0.00000 2.12449 A64 2.08386 0.00000 0.00001 -0.00002 -0.00001 2.08385 A65 2.07484 0.00000 -0.00001 0.00002 0.00000 2.07484 A66 2.00402 -0.00001 0.00001 -0.00002 -0.00001 2.00401 A67 2.12312 -0.00000 0.00001 -0.00001 -0.00001 2.12312 A68 2.15603 0.00001 -0.00001 0.00003 0.00002 2.15604 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10872 -0.00000 0.00001 -0.00002 -0.00001 2.10871 A73 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07320 A74 2.10125 0.00000 -0.00000 0.00002 0.00001 2.10127 A75 2.09058 -0.00000 0.00002 -0.00001 0.00000 2.09058 A76 2.10013 0.00000 -0.00000 0.00001 0.00000 2.10014 A77 2.09247 0.00000 -0.00001 0.00001 -0.00001 2.09247 A78 2.09028 0.00000 0.00001 -0.00000 0.00001 2.09029 A79 2.10085 -0.00000 0.00000 -0.00001 -0.00001 2.10084 A80 2.09206 0.00000 -0.00001 0.00001 -0.00000 2.09205 A81 2.09344 0.00000 -0.00002 0.00002 -0.00000 2.09343 A82 2.09413 -0.00000 0.00002 -0.00000 0.00001 2.09414 A83 2.09562 -0.00000 0.00001 -0.00001 -0.00001 2.09561 A84 3.14147 0.00001 -0.00008 0.00005 -0.00003 3.14144 A85 3.14170 0.00002 0.00018 0.00007 0.00025 3.14196 D1 0.00541 0.00001 0.00009 0.00013 0.00023 0.00564 D2 -3.13007 0.00001 0.00007 0.00001 0.00008 -3.13000 D3 -0.00483 -0.00001 -0.00008 -0.00013 -0.00021 -0.00504 D4 3.13741 -0.00000 -0.00004 -0.00007 -0.00011 3.13730 D5 -2.88643 0.00000 0.00008 0.00004 0.00012 -2.88632 D6 -0.80954 0.00000 0.00007 0.00005 0.00012 -0.80942 D7 1.31336 -0.00000 0.00008 -0.00001 0.00007 1.31343 D8 3.02695 0.00000 0.00008 -0.00018 -0.00010 3.02684 D9 0.01442 0.00001 0.00016 0.00007 0.00024 0.01466 D10 -1.01235 0.00000 0.00007 0.00004 0.00011 -1.01225 D11 1.06281 0.00001 0.00003 0.00010 0.00013 1.06294 D12 3.13043 0.00001 0.00003 0.00013 0.00016 3.13059 D13 1.97030 -0.00001 -0.00003 -0.00027 -0.00031 1.96999 D14 -2.23772 -0.00000 -0.00007 -0.00021 -0.00028 -2.23800 D15 -0.17010 -0.00000 -0.00007 -0.00018 -0.00025 -0.17035 D16 -0.02077 -0.00001 -0.00019 -0.00008 -0.00027 -0.02104 D17 3.12652 -0.00000 -0.00000 -0.00002 -0.00003 3.12649 D18 -3.01623 -0.00001 -0.00010 0.00020 0.00010 -3.01613 D19 0.13105 0.00001 0.00009 0.00026 0.00035 0.13141 D20 -0.00434 -0.00001 -0.00008 -0.00010 -0.00018 -0.00452 D21 3.13090 -0.00000 -0.00006 0.00003 -0.00002 3.13088 D22 0.00047 0.00000 0.00002 -0.00000 0.00001 0.00049 D23 -3.13870 0.00000 0.00001 0.00002 0.00003 -3.13867 D24 -0.00384 -0.00001 -0.00008 -0.00004 -0.00013 -0.00397 D25 3.13240 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0.00000 -0.00001 0.00015 0.00014 1.07114 D62 -1.02351 0.00000 -0.00002 0.00016 0.00014 -1.02337 D63 1.84642 0.00001 0.00032 -0.00000 0.00031 1.84673 D64 -1.28837 0.00000 0.00029 -0.00015 0.00014 -1.28822 D65 -2.27431 0.00000 0.00034 -0.00001 0.00032 -2.27399 D66 0.87409 -0.00000 0.00031 -0.00016 0.00015 0.87424 D67 -0.18476 -0.00000 0.00032 -0.00006 0.00027 -0.18449 D68 2.96364 -0.00001 0.00030 -0.00020 0.00010 2.96374 D69 0.00585 0.00000 -0.00005 -0.00000 -0.00005 0.00580 D70 3.13917 -0.00000 -0.00002 -0.00007 -0.00008 3.13909 D71 -3.13605 0.00000 -0.00004 0.00009 0.00005 -3.13600 D72 -0.00273 0.00000 -0.00001 0.00003 0.00002 -0.00271 D73 -3.14100 0.00000 0.00002 0.00006 0.00008 -3.14092 D74 0.00717 0.00000 0.00003 0.00005 0.00008 0.00725 D75 0.00090 -0.00000 0.00001 -0.00003 -0.00002 0.00088 D76 -3.13412 -0.00000 0.00002 -0.00004 -0.00002 -3.13414 D77 3.13604 -0.00000 0.00002 -0.00007 -0.00004 3.13599 D78 -0.00264 -0.00000 0.00003 -0.00006 -0.00003 -0.00267 D79 0.00260 -0.00000 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-0.00001 -0.00001 -0.00001 3.13973 D98 -0.00108 0.00000 -0.00002 0.00001 -0.00001 -0.00108 D99 -0.00185 0.00000 0.00000 0.00001 0.00002 -0.00183 D100 3.14052 0.00000 -0.00001 0.00003 0.00002 3.14054 D101 -3.13920 0.00000 -0.00001 -0.00001 -0.00001 -3.13922 D102 0.00851 -0.00000 -0.00001 -0.00002 -0.00003 0.00848 D103 0.00264 -0.00000 -0.00004 0.00002 -0.00002 0.00263 D104 -3.13283 -0.00000 -0.00004 0.00001 -0.00003 -3.13286 D105 3.14008 -0.00000 -0.00000 0.00001 0.00001 3.14009 D106 0.00028 -0.00000 0.00001 -0.00001 0.00000 0.00028 D107 -0.00176 0.00000 0.00003 -0.00002 0.00001 -0.00175 D108 -3.14156 0.00000 0.00003 -0.00003 0.00000 -3.14156 D109 -0.00186 0.00000 0.00002 -0.00001 0.00001 -0.00185 D110 -3.14024 -0.00000 0.00001 -0.00001 -0.00000 -3.14024 D111 3.13370 0.00000 0.00003 -0.00000 0.00003 3.13373 D112 -0.00468 0.00000 0.00001 0.00000 0.00001 -0.00467 D113 0.00011 -0.00000 -0.00001 0.00000 -0.00000 0.00011 D114 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D115 3.13988 -0.00000 -0.00001 0.00002 0.00001 3.13989 D116 -0.00103 0.00000 -0.00000 0.00002 0.00001 -0.00102 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 -3.13990 -0.00000 -0.00002 0.00001 -0.00001 -3.13991 D119 3.13856 0.00000 0.00002 -0.00000 0.00001 3.13857 D120 -0.00151 -0.00000 -0.00001 0.00001 0.00001 -0.00150 D121 0.00070 0.00000 -0.00001 0.00001 -0.00000 0.00070 D122 3.14077 0.00000 0.00001 -0.00001 0.00001 3.14077 D123 -3.14156 -0.00000 -0.00001 0.00001 -0.00000 -3.14157 D124 -0.00150 0.00000 0.00001 -0.00001 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001384 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-3.137906D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744575 -1.568992 2.601333 2 9 0 -3.556820 -0.948363 1.732506 3 9 0 -6.924132 -0.956250 -1.508503 4 8 0 -0.782377 0.317619 -1.213138 5 7 0 -2.185330 1.986069 0.811533 6 7 0 1.563679 -1.043307 0.236034 7 7 0 -1.977042 2.727865 -0.297166 8 7 0 -3.799216 3.457047 0.806466 9 7 0 8.660898 0.771166 -1.745092 10 6 0 -1.503111 -0.183819 -0.114942 11 6 0 -0.863881 -1.545680 0.272796 12 6 0 -1.377304 0.813433 1.056322 13 6 0 -2.968351 -0.395165 -0.486781 14 6 0 -0.774030 -2.473450 -0.935459 15 6 0 0.491995 -1.364124 0.888264 16 6 0 -3.929404 -0.769746 0.444861 17 6 0 -3.407318 -0.218302 -1.796067 18 6 0 2.656536 -0.934606 1.064471 19 6 0 -5.260760 -0.964841 0.137132 20 6 0 -4.734445 -0.403823 -2.158199 21 6 0 -3.280463 2.424142 1.445511 22 6 0 2.396997 -1.182970 2.385010 23 6 0 -5.637929 -0.774226 -1.180040 24 6 0 3.953265 -0.572900 0.482823 25 6 0 -2.969900 3.597075 -0.252102 26 6 0 5.120732 -0.537689 1.252784 27 6 0 4.030890 -0.254135 -0.876770 28 6 0 6.331767 -0.191657 0.685980 29 6 0 5.237322 0.092562 -1.455015 30 6 0 6.396508 0.126084 -0.674824 31 6 0 7.645679 0.482162 -1.265327 32 1 0 -1.518589 -1.986316 1.025400 33 1 0 -0.334247 1.113477 1.139557 34 1 0 -1.701007 0.378281 1.996675 35 1 0 -0.099074 -2.050390 -1.675022 36 1 0 -1.754937 -2.608713 -1.388005 37 1 0 -0.394676 -3.447529 -0.632107 38 1 0 -1.022417 1.254760 -1.303470 39 1 0 -2.679030 0.065918 -2.540670 40 1 0 -5.972103 -1.250880 0.896172 41 1 0 -5.067972 -0.265759 -3.175651 42 1 0 -3.648495 1.971591 2.351020 43 1 0 3.071580 -1.161312 3.223359 44 1 0 -3.091271 4.355927 -1.006691 45 1 0 5.088341 -0.787634 2.303675 46 1 0 3.128962 -0.281766 -1.469553 47 1 0 7.228713 -0.168183 1.287523 48 1 0 5.288790 0.338164 -2.505834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431934 0.000000 3 F 8.722114 4.673648 0.000000 4 O 4.521180 4.239937 6.279422 0.000000 5 N 4.942286 3.367502 6.041196 2.975113 0.000000 6 N 2.557717 5.335537 8.665674 3.075093 4.854213 7 N 5.854185 4.486638 6.285995 2.841745 1.350132 8 N 7.009184 4.508208 5.882293 4.799597 2.183673 9 N 9.329304 12.818858 15.682254 9.469114 11.209504 10 C 3.788000 2.866237 5.650321 1.406034 2.456052 11 C 2.830151 3.120812 6.344060 2.384644 3.809163 12 C 3.544768 2.882957 6.362185 2.397961 1.444958 13 C 4.969924 2.361685 4.123946 2.411253 2.822945 14 C 3.953872 4.145823 6.360348 2.804860 4.993101 15 C 1.743666 4.156742 7.804473 2.977948 4.289260 16 C 5.209150 1.352314 3.580336 3.719557 3.281884 17 C 6.196749 3.606406 3.604891 2.741776 3.626580 18 C 2.533769 6.249180 9.920174 4.310648 5.660211 19 C 6.519305 2.334288 2.339870 4.850139 4.315201 20 C 7.350540 4.101331 2.349895 4.127041 4.585726 21 C 5.786361 3.395957 5.781830 4.212634 1.339086 22 C 1.710645 5.994058 10.104171 5.030591 5.789331 23 C 7.461018 3.583889 1.339902 4.976908 4.848302 24 C 3.971898 7.622602 11.064813 5.108386 6.658733 25 C 6.973354 4.994411 6.160134 4.057546 2.083796 26 C 4.693924 8.700500 12.364410 6.454379 7.742261 27 C 4.962450 8.053795 10.995660 4.858763 6.819843 28 C 6.064844 9.972561 13.458053 7.380857 8.791996 29 C 6.276901 9.411734 12.206712 6.028758 7.988640 30 C 6.749135 10.296524 13.390515 7.201587 8.905995 31 C 8.172118 11.684579 14.642661 8.429823 10.159912 32 H 2.789199 2.394104 6.058184 3.295630 4.033624 33 H 3.239797 3.871402 7.397471 2.523764 2.072565 34 H 3.184079 2.296478 6.430262 3.339230 2.055265 35 H 4.385282 4.978124 6.914209 2.507530 5.179616 36 H 4.821141 3.967510 5.428234 3.088668 5.112263 37 H 3.909210 4.672941 7.043319 3.829392 5.900383 38 H 5.132575 4.527041 6.305619 0.971603 2.521986 39 H 6.390165 4.478763 4.486767 2.328732 3.894610 40 H 6.937040 2.573822 2.603003 5.817442 4.982434 41 H 8.298052 5.180689 2.588724 4.749538 5.410914 42 H 5.647783 2.986150 5.847903 4.863484 2.123931 43 H 2.442963 6.797329 11.061049 6.059927 6.584681 44 H 7.926930 5.987940 6.569769 4.656345 3.121361 45 H 4.423508 8.665499 12.603992 6.932162 7.926298 46 H 4.890231 7.442931 10.075770 3.965297 6.211934 47 H 6.762574 10.822865 14.447900 8.406358 9.669104 48 H 7.097202 9.892598 12.321754 6.207298 8.341641 6 7 8 9 10 6 N 0.000000 7 N 5.200264 0.000000 8 N 7.024188 2.251672 0.000000 9 N 7.588655 10.912880 12.999187 0.000000 10 C 3.204232 2.955625 4.401931 10.338107 0.000000 11 C 2.479269 4.452772 5.824799 10.008050 1.553584 12 C 3.573476 2.420055 3.593993 10.421862 1.543436 13 C 4.634851 3.282067 4.147573 11.755131 1.526388 14 C 2.980367 5.376647 6.881631 10.010040 2.539137 15 C 1.294926 4.923999 6.454833 8.844490 2.525864 16 C 5.503854 4.073770 4.244230 12.871908 2.558044 17 C 5.433311 3.601707 4.520503 12.108818 2.540349 18 C 1.375667 6.061171 7.812164 6.845120 4.388320 19 C 6.825606 4.960594 4.705020 14.155177 3.846227 20 C 6.768136 4.568828 4.956835 13.453122 3.829468 21 C 6.078794 2.197288 1.320749 12.470300 3.520717 22 C 2.309117 6.451427 7.900292 7.753248 4.739082 23 C 7.344442 5.142587 5.023022 14.393192 4.310422 24 C 2.447919 6.831689 8.743350 5.378841 5.502794 25 C 6.505748 1.320350 1.352012 12.061934 4.057763 26 C 3.733906 7.965211 9.783792 4.820077 6.772827 27 C 2.819265 6.732274 8.827044 4.821017 5.586635 28 C 4.864403 8.861517 10.768675 3.501713 7.875712 29 C 4.200654 7.767399 9.904194 3.502217 6.877907 30 C 5.055034 8.776573 10.827849 2.586323 7.925496 31 C 6.447624 9.928609 12.005327 1.159469 9.244850 32 H 3.318545 4.917607 5.905878 10.904187 2.132983 33 H 3.011676 2.714627 4.196342 9.452566 2.150113 34 H 3.972272 3.295215 3.911250 11.023804 2.194093 35 H 2.726004 5.315729 7.083833 9.203434 2.808782 36 H 4.012631 5.451452 6.766700 10.956309 2.750313 37 H 3.220109 6.383695 7.831574 10.051842 3.485382 38 H 3.786697 2.023362 4.124622 9.705436 1.926960 39 H 5.190477 3.551347 4.894680 11.389657 2.707270 40 H 7.567488 5.763243 5.185948 15.006320 4.704557 41 H 7.498197 5.176998 5.596989 13.842094 4.699243 42 H 6.381969 3.221583 2.148242 13.028442 3.915282 43 H 3.348403 7.280686 8.624294 7.724018 5.746959 44 H 7.236343 2.096549 2.143994 12.308909 4.891499 45 H 4.094356 8.309196 9.962310 5.620101 7.047094 46 H 2.437023 6.041825 8.195037 5.637988 4.827076 47 H 5.827871 9.779789 11.618474 3.482856 8.843749 48 H 4.827293 7.961231 10.163199 3.483867 7.219331 11 12 13 14 15 11 C 0.000000 12 C 2.538293 0.000000 13 C 2.515838 2.524541 0.000000 14 C 1.526011 3.890338 3.055426 0.000000 15 C 1.500054 2.874765 3.847548 2.481812 0.000000 16 C 3.166878 3.064891 1.389924 3.842431 4.483153 17 C 3.537117 3.649870 1.392193 3.572190 4.870645 18 C 3.659712 4.396313 5.859755 4.258702 2.213768 19 C 4.437153 4.369027 2.443140 4.853565 5.815309 20 C 4.711141 4.804712 2.431626 4.632854 6.125259 21 C 4.793184 2.523463 3.432150 5.994800 5.375213 22 C 3.902093 4.471731 6.136349 4.769304 2.429423 23 C 5.049496 5.067041 2.784051 5.157974 6.496294 24 C 4.918872 5.537669 6.991459 5.288755 3.573627 25 C 5.582004 3.463668 3.999132 6.491540 6.156188 26 C 6.147521 6.639925 8.275244 6.579042 4.716044 27 C 5.191182 5.841669 7.011516 5.293020 4.107456 28 C 7.333583 7.783131 9.375979 7.637276 5.959742 29 C 6.549339 7.111943 8.276982 6.556730 5.489172 30 C 7.510394 7.993839 9.381239 7.631653 6.287069 31 C 8.882036 9.322768 10.678645 8.929499 7.695577 32 H 1.090512 2.803482 2.630640 2.153285 2.109118 33 H 2.846560 1.088542 3.443760 4.167151 2.623800 34 H 2.715542 1.085543 2.893429 4.193932 3.012276 35 H 2.152592 4.158796 3.519153 1.086968 2.718595 36 H 2.163858 4.222372 2.680368 1.088702 3.432071 37 H 2.157783 4.687445 3.995228 1.088468 2.727323 38 H 3.217486 2.426794 2.678786 3.754554 3.735732 39 H 3.715859 3.897643 2.124798 3.557263 4.884467 40 H 5.154555 5.039763 3.415747 5.645308 6.465094 41 H 5.586087 5.717979 3.413968 5.322621 6.973883 42 H 4.944117 2.859350 3.757292 6.230721 5.514554 43 H 4.933701 5.328061 7.129718 5.814309 3.485406 44 H 6.436406 4.443306 4.781035 7.212148 7.010680 45 H 6.334670 6.776715 8.535277 6.906617 4.843771 46 H 4.536083 5.280713 6.177049 4.508002 3.699242 47 H 8.271471 8.664903 10.352767 8.619733 6.853689 48 H 7.008923 7.573087 8.531983 6.865059 6.117755 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.617076 6.742854 0.000000 19 C 1.380314 2.780256 7.971477 0.000000 20 C 2.749166 1.388102 8.080466 2.420804 0.000000 21 C 3.409303 4.184068 6.831861 4.137467 4.806056 22 C 6.630104 7.218175 1.368528 7.983844 8.491483 23 C 2.357834 2.379952 8.594283 1.383305 1.382128 24 C 7.885218 7.713446 1.466510 9.228834 9.081844 25 C 4.524990 4.139114 7.343451 5.119631 4.770117 26 C 9.089090 9.062292 2.503052 10.450001 10.429633 27 C 8.085718 7.494886 2.473925 9.373785 8.859772 28 C 10.280270 10.050424 3.768627 11.631239 11.427835 29 C 9.401168 8.656948 3.750112 10.670649 10.008846 30 C 10.425002 9.873742 4.258826 11.736323 11.241856 31 C 11.767521 11.087879 5.685660 13.062804 12.443860 32 H 2.762082 3.828034 4.305727 3.979482 4.793884 33 H 4.117559 4.453683 3.625611 5.440110 5.704310 34 H 2.948194 4.201463 4.645520 4.234822 5.203500 35 H 4.561291 3.783606 4.042670 5.577214 4.942804 36 H 3.386665 2.934440 5.317741 4.161628 3.785790 37 H 4.563407 4.567135 4.301517 5.516724 5.516041 38 H 3.950425 2.846105 4.892357 4.996550 4.154590 39 H 3.342927 1.079638 6.516622 3.859846 2.142819 40 H 2.146576 3.859078 8.636073 1.078873 3.402717 41 H 3.828635 2.159462 8.837081 3.391226 1.079588 42 H 3.350714 4.695969 7.060779 4.015387 5.211041 43 H 7.542357 8.249849 2.210080 8.887704 9.511519 44 H 5.392773 4.652588 8.081877 5.858804 5.165387 45 H 9.207347 9.450303 2.733295 10.574932 10.795497 46 H 7.329641 6.544737 2.659072 8.569449 7.894448 47 H 11.206049 11.074122 4.641332 12.567617 12.451734 48 H 9.742134 8.742752 4.614735 10.953360 10.056672 21 22 23 24 25 21 C 0.000000 22 C 6.791720 0.000000 23 C 4.762428 8.799812 0.000000 24 C 7.888970 2.532286 9.736357 0.000000 25 C 2.086650 7.655505 5.204587 8.115357 0.000000 26 C 8.910088 3.019447 11.032832 1.398949 9.209739 27 C 8.125394 3.764512 9.687545 1.398617 8.014554 28 C 9.990708 4.399070 12.128274 2.417414 10.087393 29 C 9.295265 4.943705 10.913204 2.418027 9.004837 30 C 10.169594 5.203104 12.078637 2.792519 9.997803 31 C 11.423681 6.606533 13.343164 4.219372 11.109447 32 H 4.767895 4.222051 4.827224 5.677439 5.908686 33 H 3.239080 3.779485 6.088761 4.653807 3.879645 34 H 2.642727 4.402493 5.188366 5.930201 4.126465 35 H 6.315092 4.844238 5.705481 4.822937 6.493089 36 H 5.973748 5.788518 4.299560 6.342563 6.424813 37 H 6.864457 4.693043 5.910879 5.330211 7.510168 38 H 3.744745 5.589258 5.043310 5.593621 3.222500 39 H 4.670394 7.182485 3.363367 7.316894 4.217965 40 H 4.588298 8.500769 2.156275 9.957080 5.816736 41 H 5.637898 9.353501 2.136787 9.739686 5.279255 42 H 1.077125 6.819118 4.895482 8.231120 3.143077 43 H 7.507641 1.076271 9.767052 2.938390 8.439227 44 H 3.127440 8.503182 5.730096 8.725679 1.077030 45 H 9.004933 2.721441 11.277824 2.156388 9.523283 46 H 7.543226 4.025618 8.785483 2.139160 7.329646 47 H 10.825335 5.057643 13.115130 3.397042 10.979951 48 H 9.664188 5.881893 11.062926 3.397901 9.160009 26 27 28 29 30 26 C 0.000000 27 C 2.408975 0.000000 28 C 1.381163 2.782108 0.000000 29 C 2.782622 1.382043 2.421249 0.000000 30 C 2.404968 2.404475 1.398906 1.397689 0.000000 31 C 3.708953 3.709421 2.447038 2.447029 1.426854 32 H 6.799324 6.116814 8.060030 7.491096 8.366705 33 H 5.700523 4.999035 6.807704 6.230284 7.040595 34 H 6.923041 6.442924 8.158934 7.754753 8.530548 35 H 6.173061 4.573876 7.098234 5.754804 6.923151 36 H 7.650995 6.267471 8.691280 7.496203 8.627502 37 H 6.514576 5.462898 7.588351 6.702896 7.674158 38 H 6.890979 5.291006 7.754615 6.368516 7.530574 39 H 8.694304 6.920551 9.574554 7.990494 9.265549 40 H 11.121456 10.207677 12.351167 11.531873 12.543787 41 H 11.112815 9.384789 12.036267 10.454093 11.740612 42 H 9.187053 8.622379 10.346865 9.847557 10.651934 43 H 2.910515 4.307471 4.243506 5.305640 5.282837 44 H 9.822917 8.484970 10.599023 9.367109 10.393251 45 H 1.080691 3.393826 2.125614 3.863248 3.378999 46 H 3.382863 1.079643 3.861658 2.141381 3.387446 47 H 2.140403 3.862334 1.080239 3.399285 2.151734 48 H 3.862974 2.141724 3.399439 1.080366 2.150491 31 32 33 34 35 31 C 0.000000 32 H 9.763432 0.000000 33 H 8.358303 3.320303 0.000000 34 H 9.900100 2.562805 1.772906 0.000000 35 H 8.158607 3.051460 4.241134 4.684654 0.000000 36 H 9.896471 2.503551 4.718223 4.514543 1.770871 37 H 8.971662 2.479043 4.893385 4.822221 1.768346 38 H 8.702542 4.021740 2.542031 3.481329 3.451757 39 H 10.411502 4.274944 4.487702 4.652053 3.447358 40 H 13.896743 4.515678 6.118402 4.701865 6.460860 41 H 12.878106 5.762575 6.552211 6.205175 5.488783 42 H 11.952184 4.686021 3.631562 2.541044 6.706991 43 H 6.616017 5.155705 4.595275 5.162624 5.902342 44 H 11.417313 6.843009 4.766660 5.174428 7.102169 45 H 4.570572 6.835374 5.862921 6.895567 6.658367 46 H 4.585414 5.543466 4.554994 5.981554 3.686525 47 H 2.667180 8.938098 7.672216 8.974487 8.125013 48 H 2.667305 8.013316 6.746001 8.314533 5.951850 36 37 38 39 40 36 H 0.000000 37 H 1.767853 0.000000 38 H 3.933212 4.791274 0.000000 39 H 3.055525 4.604910 2.385032 0.000000 40 H 4.984542 6.186161 5.967918 4.938640 0.000000 41 H 4.434107 6.199433 4.709942 2.494043 4.285750 42 H 6.208467 6.989509 4.556910 5.338547 4.230846 43 H 6.830440 5.666244 6.564327 8.234054 9.338737 44 H 7.101930 8.264736 3.739716 4.574628 6.584555 45 H 7.985943 6.764416 7.384052 9.193927 11.159259 46 H 5.410527 4.810342 4.429722 5.916160 9.453317 47 H 9.686104 8.517930 8.764654 10.624182 13.250921 48 H 7.716717 7.081250 6.489774 7.972546 11.870400 41 42 43 44 45 41 H 0.000000 42 H 6.129009 0.000000 43 H 10.392384 7.465618 0.000000 44 H 5.474644 4.155693 9.290532 0.000000 45 H 11.551885 9.162306 2.247839 10.213755 0.000000 46 H 8.372619 8.099896 4.774968 7.772627 4.281625 47 H 13.081968 11.136575 4.692070 11.499263 2.448975 48 H 10.395956 10.302047 6.323614 9.413569 4.943579 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.474479 4.290599 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898750 0.0621093 0.0603575 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7714402095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7316212406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000008 -0.000033 0.000009 Rot= 1.000000 -0.000015 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2390 759. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752418 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002789 0.000002535 -0.000010618 2 9 -0.000005055 -0.000000063 -0.000007378 3 9 -0.000002094 -0.000000842 0.000001145 4 8 0.000001605 -0.000004751 -0.000004411 5 7 0.000011374 0.000008967 0.000012542 6 7 0.000007705 0.000000216 -0.000003175 7 7 -0.000000323 0.000003059 0.000001931 8 7 -0.000000696 0.000000008 0.000002760 9 7 0.000000691 0.000006962 -0.000005474 10 6 0.000005838 -0.000007804 -0.000000193 11 6 -0.000003452 0.000008293 0.000004287 12 6 -0.000007614 0.000001527 0.000003144 13 6 -0.000003467 0.000000896 -0.000010669 14 6 0.000000900 -0.000001903 -0.000008742 15 6 -0.000003235 -0.000006189 0.000009369 16 6 -0.000008202 -0.000009460 0.000015792 17 6 0.000005756 0.000002163 0.000006438 18 6 -0.000011158 0.000000647 -0.000002181 19 6 0.000011629 -0.000000108 0.000006602 20 6 -0.000009661 -0.000000500 0.000000612 21 6 -0.000004114 -0.000017421 0.000003142 22 6 0.000008377 -0.000006757 0.000002110 23 6 0.000004414 0.000003139 -0.000013362 24 6 0.000006416 -0.000000018 0.000002979 25 6 -0.000006878 0.000001392 0.000005172 26 6 0.000002132 -0.000000336 0.000001100 27 6 0.000000469 0.000005255 -0.000011380 28 6 0.000001695 -0.000000070 0.000005271 29 6 -0.000002577 0.000003132 -0.000000938 30 6 -0.000001418 0.000004779 -0.000008433 31 6 -0.000002922 0.000000380 0.000012244 32 1 0.000003639 -0.000006253 -0.000005801 33 1 -0.000002437 -0.000000121 0.000005097 34 1 0.000001633 -0.000004832 -0.000005036 35 1 0.000000435 0.000001511 -0.000002559 36 1 0.000000815 0.000002547 -0.000002666 37 1 -0.000000213 0.000002122 -0.000004090 38 1 -0.000001353 0.000002288 0.000001536 39 1 -0.000000993 0.000002631 0.000000324 40 1 -0.000001336 -0.000003709 -0.000001413 41 1 0.000000532 0.000003315 -0.000000661 42 1 0.000001239 -0.000002169 0.000004867 43 1 0.000001837 -0.000002893 -0.000002275 44 1 0.000000710 -0.000000181 0.000005026 45 1 0.000000060 -0.000000903 -0.000001892 46 1 0.000003012 0.000003586 0.000000853 47 1 -0.000000045 0.000000573 -0.000000108 48 1 -0.000000883 0.000005359 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017421 RMS 0.000005226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011773 RMS 0.000003001 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.00D-08 DEPred=-3.14D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.44D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00090 0.00252 0.00429 0.00593 0.00719 Eigenvalues --- 0.00941 0.01105 0.01349 0.01451 0.01599 Eigenvalues --- 0.01774 0.01848 0.01864 0.02105 0.02117 Eigenvalues --- 0.02133 0.02179 0.02187 0.02195 0.02223 Eigenvalues --- 0.02226 0.02233 0.02240 0.02255 0.02260 Eigenvalues --- 0.02285 0.02290 0.02315 0.02319 0.02332 Eigenvalues --- 0.02438 0.02488 0.02529 0.02565 0.03115 Eigenvalues --- 0.03938 0.03995 0.04946 0.05157 0.05548 Eigenvalues --- 0.05669 0.05742 0.05951 0.05968 0.06206 Eigenvalues --- 0.07099 0.07887 0.08393 0.09223 0.12823 Eigenvalues --- 0.15277 0.15490 0.15972 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16023 0.16035 0.16068 0.16525 0.16873 Eigenvalues --- 0.17980 0.19017 0.19976 0.22012 0.22305 Eigenvalues --- 0.22675 0.22774 0.23140 0.23459 0.23930 Eigenvalues --- 0.24124 0.24576 0.24687 0.24963 0.25010 Eigenvalues --- 0.25023 0.25188 0.25671 0.26092 0.27044 Eigenvalues --- 0.27865 0.28389 0.29580 0.29714 0.30188 Eigenvalues --- 0.31435 0.32599 0.33290 0.34392 0.34946 Eigenvalues --- 0.34963 0.35020 0.35113 0.35270 0.35809 Eigenvalues --- 0.35925 0.35934 0.35947 0.36024 0.36059 Eigenvalues --- 0.36141 0.36287 0.36345 0.36479 0.36528 Eigenvalues --- 0.37377 0.40588 0.41454 0.42161 0.42898 Eigenvalues --- 0.43465 0.45003 0.45957 0.46135 0.47043 Eigenvalues --- 0.47322 0.47387 0.47910 0.48056 0.48338 Eigenvalues --- 0.48816 0.49446 0.49950 0.51752 0.52422 Eigenvalues --- 0.53295 0.53542 0.55734 0.57340 0.61052 Eigenvalues --- 0.64102 0.65632 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.10879260D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48875 -0.34369 -0.23281 0.12415 -0.03640 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021679 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29505 -0.00001 -0.00004 -0.00002 -0.00005 3.29500 R2 3.23265 0.00000 0.00001 0.00000 0.00001 3.23266 R3 2.55550 -0.00001 -0.00001 -0.00001 -0.00002 2.55548 R4 2.53205 0.00000 0.00001 0.00000 0.00001 2.53206 R5 2.65702 0.00000 0.00001 0.00001 0.00001 2.65703 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83607 R7 2.55138 0.00000 0.00001 0.00000 0.00001 2.55139 R8 2.73058 -0.00000 -0.00000 0.00000 -0.00000 2.73058 R9 2.53051 -0.00000 -0.00001 0.00000 -0.00000 2.53050 R10 2.44706 0.00001 0.00001 0.00001 0.00002 2.44708 R11 2.59963 0.00000 -0.00001 0.00000 -0.00001 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49585 0.00000 0.00000 0.00001 0.00001 2.49586 R14 2.55493 0.00000 -0.00001 0.00000 -0.00001 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93585 -0.00000 -0.00002 -0.00002 -0.00003 2.93582 R17 2.91667 0.00001 0.00001 0.00003 0.00004 2.91671 R18 2.88446 0.00001 0.00001 0.00002 0.00003 2.88449 R19 2.88374 0.00000 0.00001 0.00001 0.00002 2.88376 R20 2.83469 0.00001 0.00000 0.00001 0.00001 2.83471 R21 2.06077 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05705 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05138 -0.00000 0.00000 -0.00001 -0.00001 2.05137 R24 2.62658 0.00001 0.00002 0.00001 0.00003 2.62661 R25 2.63086 -0.00000 -0.00002 -0.00000 -0.00002 2.63084 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60842 -0.00001 -0.00000 -0.00001 -0.00002 2.60840 R30 2.62313 0.00000 0.00001 0.00001 0.00002 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58614 0.00000 0.00001 -0.00000 0.00001 2.58615 R33 2.77130 0.00001 0.00001 0.00002 0.00002 2.77133 R34 2.61407 0.00001 0.00001 0.00001 0.00002 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61184 -0.00001 -0.00001 -0.00001 -0.00002 2.61182 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64300 0.00001 -0.00000 0.00002 0.00001 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04023 -0.00000 0.00000 -0.00001 -0.00001 2.04022 R47 2.64355 0.00000 0.00000 0.00001 0.00001 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04159 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69636 -0.00000 -0.00000 -0.00001 -0.00001 2.69635 A1 1.55997 0.00000 0.00001 0.00001 0.00002 1.55999 A2 1.86498 -0.00000 0.00001 -0.00000 0.00000 1.86498 A3 2.09292 0.00001 0.00001 0.00001 0.00002 2.09294 A4 1.91262 0.00000 -0.00000 0.00000 0.00000 1.91262 A5 2.26870 -0.00001 -0.00003 -0.00003 -0.00006 2.26864 A6 1.95381 -0.00000 -0.00001 0.00000 -0.00001 1.95381 A7 1.79021 0.00000 0.00000 -0.00001 -0.00000 1.79021 A8 1.79149 0.00000 0.00001 -0.00001 0.00000 1.79149 A9 1.87197 -0.00000 -0.00000 -0.00002 -0.00003 1.87195 A10 1.89706 0.00001 -0.00000 0.00005 0.00005 1.89711 A11 1.92962 -0.00000 -0.00003 0.00003 -0.00001 1.92962 A12 1.92139 -0.00000 0.00000 -0.00002 -0.00001 1.92138 A13 1.91176 0.00000 0.00005 -0.00002 0.00003 1.91179 A14 1.93112 -0.00000 -0.00001 -0.00002 -0.00003 1.93109 A15 1.93859 -0.00000 -0.00000 -0.00002 -0.00002 1.93857 A16 1.94788 0.00000 0.00001 0.00001 0.00003 1.94791 A17 1.85398 0.00000 0.00003 0.00001 0.00003 1.85402 A18 1.92328 0.00000 0.00000 0.00001 0.00001 1.92329 A19 1.91360 -0.00000 -0.00001 -0.00002 -0.00004 1.91356 A20 1.88431 -0.00000 -0.00002 0.00001 -0.00001 1.88430 A21 1.92859 0.00001 -0.00000 0.00005 0.00005 1.92864 A22 1.90191 -0.00000 0.00000 -0.00000 0.00000 1.90192 A23 1.88106 -0.00000 0.00000 -0.00001 -0.00001 1.88105 A24 1.89044 0.00000 0.00001 0.00004 0.00005 1.89049 A25 1.95418 -0.00001 -0.00003 -0.00006 -0.00008 1.95409 A26 1.90709 0.00000 0.00002 -0.00002 -0.00000 1.90709 A27 2.13859 0.00001 0.00001 -0.00001 0.00001 2.13859 A28 2.11085 -0.00001 -0.00002 0.00001 -0.00001 2.11084 A29 2.03374 -0.00000 0.00000 0.00000 0.00001 2.03375 A30 1.91628 0.00000 -0.00000 0.00001 0.00001 1.91628 A31 1.93008 -0.00000 -0.00001 -0.00001 -0.00002 1.93006 A32 1.92190 -0.00000 0.00001 -0.00001 -0.00000 1.92190 A33 1.90181 0.00000 -0.00001 0.00000 -0.00000 1.90181 A34 1.89813 0.00000 0.00001 0.00000 0.00001 1.89814 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00001 -0.00001 -0.00000 1.98676 A37 2.11742 -0.00000 -0.00003 0.00001 -0.00002 2.11740 A38 2.17899 0.00000 0.00002 0.00000 0.00002 2.17901 A39 2.07524 0.00001 0.00002 0.00000 0.00002 2.07526 A40 2.04807 -0.00000 -0.00000 0.00001 0.00001 2.04807 A41 2.15985 -0.00000 -0.00001 -0.00001 -0.00002 2.15983 A42 2.12919 0.00000 0.00000 0.00001 0.00001 2.12920 A43 2.05936 -0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09462 -0.00000 -0.00000 -0.00001 -0.00001 2.09460 A45 1.99994 0.00000 0.00001 0.00000 0.00001 1.99995 A46 2.07498 0.00001 -0.00001 0.00003 0.00002 2.07499 A47 2.20827 -0.00001 0.00000 -0.00003 -0.00003 2.20824 A48 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 A49 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11365 A50 2.12548 -0.00000 -0.00000 -0.00001 -0.00002 2.12546 A51 2.06708 -0.00000 -0.00001 -0.00001 -0.00002 2.06707 A52 2.12251 0.00000 0.00000 -0.00000 -0.00000 2.12251 A53 2.09360 0.00000 0.00000 0.00001 0.00002 2.09361 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00003 -0.00000 0.00002 2.14125 A56 2.21572 0.00000 -0.00002 0.00000 -0.00002 2.21570 A57 1.92428 -0.00000 -0.00002 -0.00001 -0.00002 1.92426 A58 2.10771 0.00000 0.00001 0.00001 0.00002 2.10773 A59 2.25120 0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06739 -0.00000 -0.00001 -0.00001 -0.00002 2.06737 A61 2.08335 0.00000 0.00000 0.00001 0.00001 2.08337 A62 2.13244 0.00000 0.00001 0.00000 0.00001 2.13245 A63 2.12449 -0.00001 0.00001 -0.00002 -0.00001 2.12447 A64 2.08385 0.00000 -0.00001 0.00002 0.00001 2.08386 A65 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00401 -0.00000 -0.00001 0.00001 0.00000 2.00401 A67 2.12312 -0.00000 -0.00000 -0.00002 -0.00002 2.12309 A68 2.15604 0.00000 0.00001 0.00001 0.00002 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10871 -0.00000 -0.00001 0.00000 -0.00000 2.10871 A73 2.07320 0.00000 -0.00000 0.00001 0.00000 2.07321 A74 2.10127 -0.00000 0.00001 -0.00001 0.00000 2.10127 A75 2.09058 -0.00000 0.00000 -0.00001 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 0.00000 2.10014 A77 2.09247 0.00000 -0.00000 0.00001 0.00000 2.09247 A78 2.09029 -0.00000 0.00001 -0.00001 -0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09205 0.00000 -0.00000 0.00001 0.00000 2.09206 A81 2.09343 0.00000 -0.00000 0.00001 0.00001 2.09344 A82 2.09414 -0.00000 0.00001 -0.00000 0.00000 2.09414 A83 2.09561 -0.00000 -0.00000 -0.00001 -0.00001 2.09560 A84 3.14144 0.00001 -0.00002 0.00011 0.00009 3.14153 A85 3.14196 -0.00000 -0.00011 0.00016 0.00005 3.14201 D1 0.00564 -0.00000 0.00009 -0.00019 -0.00010 0.00553 D2 -3.13000 -0.00000 0.00002 -0.00009 -0.00006 -3.13006 D3 -0.00504 0.00000 -0.00008 0.00020 0.00012 -0.00492 D4 3.13730 0.00000 -0.00003 0.00006 0.00003 3.13734 D5 -2.88632 0.00000 0.00008 -0.00003 0.00005 -2.88627 D6 -0.80942 -0.00000 0.00008 -0.00003 0.00005 -0.80937 D7 1.31343 -0.00000 0.00004 -0.00001 0.00004 1.31347 D8 3.02684 -0.00000 -0.00009 -0.00011 -0.00021 3.02664 D9 0.01466 0.00000 0.00007 -0.00000 0.00007 0.01472 D10 -1.01225 -0.00000 0.00007 -0.00007 -0.00001 -1.01226 D11 1.06294 0.00000 0.00008 0.00000 0.00008 1.06302 D12 3.13059 0.00000 0.00010 -0.00003 0.00007 3.13066 D13 1.96999 -0.00001 -0.00013 -0.00021 -0.00034 1.96965 D14 -2.23800 0.00000 -0.00012 -0.00013 -0.00025 -2.23825 D15 -0.17035 -0.00000 -0.00010 -0.00016 -0.00026 -0.17061 D16 -0.02104 -0.00000 -0.00008 -0.00002 -0.00010 -0.02114 D17 3.12649 0.00000 0.00000 0.00003 0.00004 3.12653 D18 -3.01613 0.00000 0.00010 0.00010 0.00021 -3.01592 D19 0.13141 0.00000 0.00018 0.00016 0.00034 0.13175 D20 -0.00452 0.00000 -0.00007 0.00012 0.00006 -0.00446 D21 3.13088 0.00000 0.00000 0.00001 0.00002 3.13089 D22 0.00049 0.00000 0.00000 0.00004 0.00004 0.00052 D23 -3.13867 0.00000 -0.00001 -0.00002 -0.00003 -3.13870 D24 -0.00397 0.00000 -0.00004 0.00002 -0.00002 -0.00399 D25 3.13230 -0.00000 -0.00003 -0.00001 -0.00004 3.13226 D26 0.01718 0.00000 0.00005 0.00003 0.00008 0.01726 D27 -3.13067 -0.00000 -0.00004 -0.00003 -0.00006 -3.13073 D28 -0.00809 -0.00000 -0.00000 -0.00003 -0.00004 -0.00813 D29 3.13893 0.00000 -0.00001 -0.00000 -0.00001 3.13892 D30 -0.92200 0.00000 0.00005 0.00001 0.00006 -0.92193 D31 1.23180 0.00000 0.00006 0.00002 0.00008 1.23188 D32 -3.00178 0.00000 0.00005 0.00005 0.00010 -3.00168 D33 -2.98316 -0.00000 0.00005 -0.00002 0.00002 -2.98313 D34 -0.82936 -0.00000 0.00006 -0.00002 0.00004 -0.82932 D35 1.22024 -0.00000 0.00005 0.00001 0.00006 1.22031 D36 1.17287 -0.00000 0.00003 0.00002 0.00005 1.17292 D37 -2.95652 0.00000 0.00004 0.00003 0.00007 -2.95645 D38 -0.90691 0.00000 0.00004 0.00005 0.00009 -0.90682 D39 1.28829 0.00000 -0.00010 0.00004 -0.00006 1.28823 D40 -0.79386 -0.00000 -0.00010 -0.00002 -0.00012 -0.79398 D41 -2.89787 0.00000 -0.00011 0.00002 -0.00010 -2.89797 D42 -2.94927 -0.00000 -0.00010 0.00003 -0.00007 -2.94934 D43 1.25177 -0.00000 -0.00011 -0.00002 -0.00013 1.25163 D44 -0.85225 -0.00000 -0.00012 0.00001 -0.00011 -0.85236 D45 -0.83365 0.00000 -0.00005 -0.00002 -0.00007 -0.83371 D46 -2.91579 -0.00000 -0.00006 -0.00007 -0.00013 -2.91592 D47 1.26338 0.00000 -0.00007 -0.00004 -0.00010 1.26327 D48 -3.03876 -0.00000 -0.00000 -0.00008 -0.00008 -3.03884 D49 0.10304 -0.00000 -0.00006 -0.00008 -0.00014 0.10290 D50 1.18518 0.00000 -0.00001 -0.00006 -0.00006 1.18512 D51 -1.95620 0.00000 -0.00007 -0.00006 -0.00012 -1.95632 D52 -0.93614 0.00000 -0.00003 -0.00001 -0.00004 -0.93618 D53 2.20567 0.00000 -0.00009 -0.00001 -0.00011 2.20557 D54 1.12665 0.00000 0.00004 0.00009 0.00014 1.12679 D55 -0.97255 0.00000 0.00006 0.00009 0.00015 -0.97240 D56 -3.06706 0.00000 0.00006 0.00009 0.00015 -3.06690 D57 -1.04118 -0.00000 0.00003 0.00008 0.00011 -1.04107 D58 -3.14038 -0.00000 0.00004 0.00008 0.00012 -3.14026 D59 1.04830 0.00000 0.00005 0.00008 0.00013 1.04842 D60 -3.11285 0.00000 0.00006 0.00008 0.00014 -3.11271 D61 1.07114 0.00000 0.00008 0.00007 0.00015 1.07129 D62 -1.02337 0.00000 0.00008 0.00008 0.00016 -1.02321 D63 1.84673 0.00000 0.00011 -0.00020 -0.00009 1.84664 D64 -1.28822 0.00000 0.00004 -0.00009 -0.00005 -1.28828 D65 -2.27399 -0.00000 0.00012 -0.00021 -0.00009 -2.27409 D66 0.87424 -0.00000 0.00004 -0.00009 -0.00005 0.87419 D67 -0.18449 -0.00000 0.00009 -0.00023 -0.00014 -0.18464 D68 2.96374 -0.00000 0.00001 -0.00011 -0.00010 2.96364 D69 0.00580 0.00000 -0.00003 0.00003 -0.00001 0.00579 D70 3.13909 -0.00000 -0.00005 -0.00001 -0.00006 3.13903 D71 -3.13600 0.00000 0.00003 0.00003 0.00005 -3.13595 D72 -0.00271 0.00000 0.00001 -0.00001 0.00000 -0.00271 D73 -3.14092 0.00000 0.00005 0.00001 0.00005 -3.14087 D74 0.00725 0.00000 0.00005 0.00000 0.00006 0.00731 D75 0.00088 -0.00000 -0.00001 0.00001 -0.00000 0.00087 D76 -3.13414 -0.00000 -0.00001 0.00000 -0.00000 -3.13414 D77 3.13599 -0.00000 -0.00002 -0.00003 -0.00005 3.13594 D78 -0.00267 -0.00000 -0.00002 -0.00003 -0.00004 -0.00271 D79 0.00259 0.00000 -0.00001 0.00001 -0.00000 0.00259 D80 -3.13608 0.00000 -0.00000 0.00001 0.00000 -3.13607 D81 0.00093 0.00000 0.00001 -0.00001 0.00000 0.00093 D82 -3.14070 -0.00000 -0.00001 -0.00001 -0.00001 -3.14071 D83 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D84 -0.00582 0.00000 -0.00001 -0.00000 -0.00001 -0.00583 D85 0.00375 -0.00000 0.00006 -0.00018 -0.00011 0.00363 D86 -3.13867 -0.00000 0.00000 -0.00003 -0.00002 -3.13870 D87 -3.14050 -0.00000 0.00007 -0.00011 -0.00004 -3.14054 D88 0.00026 0.00000 0.00002 0.00004 0.00005 0.00032 D89 -3.06177 0.00000 -0.00024 0.00001 -0.00023 -3.06200 D90 0.07957 0.00000 -0.00026 0.00003 -0.00022 0.07935 D91 0.08259 -0.00000 -0.00026 -0.00005 -0.00031 0.08227 D92 -3.05926 -0.00000 -0.00027 -0.00003 -0.00030 -3.05956 D93 -3.14141 0.00000 0.00001 -0.00000 0.00000 -3.14140 D94 -0.00059 -0.00000 0.00000 -0.00001 -0.00000 -0.00060 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00001 3.13804 D97 3.13973 -0.00000 -0.00001 0.00000 -0.00001 3.13972 D98 -0.00108 0.00000 -0.00000 0.00001 0.00000 -0.00108 D99 -0.00183 -0.00000 0.00001 -0.00000 0.00001 -0.00183 D100 3.14054 0.00000 0.00001 0.00000 0.00001 3.14055 D101 -3.13922 0.00000 -0.00002 0.00001 -0.00001 -3.13923 D102 0.00848 -0.00000 -0.00004 -0.00000 -0.00004 0.00844 D103 0.00263 -0.00000 -0.00001 -0.00001 -0.00002 0.00261 D104 -3.13286 -0.00000 -0.00002 -0.00002 -0.00005 -3.13291 D105 3.14009 -0.00000 0.00002 -0.00001 0.00001 3.14010 D106 0.00028 -0.00000 0.00001 0.00000 0.00001 0.00028 D107 -0.00175 0.00000 0.00001 0.00001 0.00002 -0.00173 D108 -3.14156 0.00000 -0.00000 0.00002 0.00002 -3.14154 D109 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D110 -3.14024 -0.00000 -0.00000 -0.00000 -0.00001 -3.14025 D111 3.13373 0.00000 0.00002 0.00001 0.00003 3.13376 D112 -0.00467 0.00000 0.00001 0.00000 0.00002 -0.00465 D113 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00010 D114 -3.14080 0.00000 -0.00001 0.00000 -0.00000 -3.14081 D115 3.13989 -0.00000 0.00001 -0.00002 -0.00000 3.13989 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D118 -3.13991 -0.00000 0.00001 -0.00001 -0.00000 -3.13991 D119 3.13857 0.00000 0.00001 0.00001 0.00002 3.13859 D120 -0.00150 0.00000 0.00002 -0.00000 0.00001 -0.00149 D121 0.00070 -0.00000 -0.00001 0.00000 -0.00001 0.00070 D122 3.14077 0.00000 -0.00001 0.00001 0.00000 3.14077 D123 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D124 -0.00150 -0.00000 -0.00001 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001014 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-8.302132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744566 -1.568849 2.601210 2 9 0 -3.556755 -0.948547 1.732537 3 9 0 -6.924289 -0.956112 -1.508220 4 8 0 -0.782483 0.317610 -1.213273 5 7 0 -2.185307 1.986111 0.811563 6 7 0 1.563746 -1.043237 0.235940 7 7 0 -1.977033 2.727979 -0.297098 8 7 0 -3.799420 3.456839 0.806394 9 7 0 8.661105 0.770940 -1.744996 10 6 0 -1.503141 -0.183816 -0.115014 11 6 0 -0.863841 -1.545637 0.272683 12 6 0 -1.377317 0.813433 1.056276 13 6 0 -2.968419 -0.395183 -0.486760 14 6 0 -0.773983 -2.473367 -0.935615 15 6 0 0.492040 -1.364059 0.888153 16 6 0 -3.929409 -0.769851 0.444937 17 6 0 -3.407484 -0.218180 -1.795984 18 6 0 2.656579 -0.934546 1.064401 19 6 0 -5.260779 -0.964892 0.137273 20 6 0 -4.734649 -0.403646 -2.158048 21 6 0 -3.280605 2.423944 1.445416 22 6 0 2.397031 -1.182964 2.384932 23 6 0 -5.638048 -0.774137 -1.179861 24 6 0 3.953353 -0.572877 0.482800 25 6 0 -2.970025 3.597042 -0.252084 26 6 0 5.120731 -0.537424 1.252887 27 6 0 4.031107 -0.254390 -0.876859 28 6 0 6.331809 -0.191450 0.686146 29 6 0 5.237585 0.092245 -1.455041 30 6 0 6.396681 0.125994 -0.674725 31 6 0 7.645889 0.482014 -1.265173 32 1 0 -1.518508 -1.986363 1.025267 33 1 0 -0.334259 1.113445 1.139592 34 1 0 -1.701076 0.378212 1.996572 35 1 0 -0.098963 -2.050324 -1.675128 36 1 0 -1.754882 -2.608529 -1.388211 37 1 0 -0.394724 -3.447486 -0.632281 38 1 0 -1.022511 1.254758 -1.303587 39 1 0 -2.679255 0.066107 -2.540617 40 1 0 -5.972084 -1.250994 0.896325 41 1 0 -5.068244 -0.265460 -3.175461 42 1 0 -3.648656 1.971335 2.350888 43 1 0 3.071608 -1.161340 3.223285 44 1 0 -3.091404 4.355921 -1.006646 45 1 0 5.088229 -0.787109 2.303836 46 1 0 3.129249 -0.282192 -1.469732 47 1 0 7.228685 -0.167780 1.287787 48 1 0 5.289156 0.337627 -2.505908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431786 0.000000 3 F 8.722052 4.673634 0.000000 4 O 4.521160 4.239993 6.279423 0.000000 5 N 4.942138 3.367681 6.041193 2.975192 0.000000 6 N 2.557700 5.335569 8.665819 3.075209 4.854244 7 N 5.854060 4.486846 6.286071 2.841867 1.350139 8 N 7.009045 4.508220 5.881868 4.799554 2.183674 9 N 9.329293 12.818969 15.682579 9.469403 11.209696 10 C 3.787925 2.866285 5.650337 1.406040 2.456110 11 C 2.830115 3.120813 6.344146 2.384612 3.809187 12 C 3.544640 2.883028 6.362140 2.398024 1.444958 13 C 4.969840 2.361701 4.123946 2.411267 2.823024 14 C 3.953894 4.145832 6.360519 2.804767 4.993136 15 C 1.743638 4.156726 7.804548 2.977988 4.289253 16 C 5.209026 1.352301 3.580338 3.719594 3.282016 17 C 6.196703 3.606408 3.604896 2.741761 3.626556 18 C 2.533755 6.249169 9.920276 4.310781 5.660213 19 C 6.519196 2.334274 2.339869 4.850147 4.315277 20 C 7.350512 4.101342 2.349898 4.127036 4.585703 21 C 5.786212 3.395937 5.781451 4.212586 1.339084 22 C 1.710651 5.994008 10.104212 5.030717 5.789330 23 C 7.460953 3.583889 1.339907 4.976901 4.848315 24 C 3.971893 7.622643 11.064995 5.108597 6.658802 25 C 6.973227 4.994532 6.159975 4.057573 2.083801 26 C 4.693893 8.700451 12.364527 6.454530 7.742169 27 C 4.962471 8.053971 10.995987 4.859116 6.820148 28 C 6.064815 9.972553 13.458235 7.381062 8.791971 29 C 6.276912 9.411924 12.207091 6.029134 7.988964 30 C 6.749122 10.296622 13.390814 7.201885 8.906155 31 C 8.172100 11.684691 14.642997 8.430135 10.160096 32 H 2.789161 2.394106 6.058254 3.295616 4.033712 33 H 3.239582 3.871417 7.397464 2.523931 2.072565 34 H 3.183990 2.296420 6.430081 3.339250 2.055253 35 H 4.385252 4.978194 6.914494 2.507513 5.179698 36 H 4.821167 3.967538 5.428412 3.088439 5.112239 37 H 3.909312 4.672847 7.043397 3.829341 5.900410 38 H 5.132519 4.527140 6.305617 0.971605 2.522069 39 H 6.390150 4.478770 4.486769 2.328699 3.894549 40 H 6.936933 2.573818 2.602977 5.817464 4.982541 41 H 8.298043 5.180701 2.588745 4.749516 5.410846 42 H 5.647651 2.986053 5.847429 4.863435 2.123943 43 H 2.442983 6.797264 11.061068 6.060063 6.584680 44 H 7.926802 5.988076 6.569648 4.656369 3.121361 45 H 4.423456 8.665344 12.604005 6.932223 7.926030 46 H 4.890273 7.443198 10.076173 3.965750 6.212407 47 H 6.762535 10.822805 14.448038 8.406528 9.668985 48 H 7.097225 9.892866 12.322232 6.207746 8.342105 6 7 8 9 10 6 N 0.000000 7 N 5.200319 0.000000 8 N 7.024219 2.251672 0.000000 9 N 7.588666 10.913129 12.999551 0.000000 10 C 3.204304 2.955720 4.401847 10.338293 0.000000 11 C 2.479301 4.452825 5.824709 10.008104 1.553567 12 C 3.573517 2.420075 3.593970 10.422036 1.543456 13 C 4.634952 3.282219 4.147394 11.755374 1.526404 14 C 2.980401 5.376712 6.881511 10.010071 2.539114 15 C 1.294937 4.924014 6.454794 8.844507 2.525879 16 C 5.503923 4.073967 4.244108 12.872097 2.558077 17 C 5.433466 3.601764 4.520148 12.109161 2.540347 18 C 1.375662 6.061198 7.812218 6.845124 4.388380 19 C 6.825687 4.960743 4.704784 14.155384 3.846241 20 C 6.768310 4.568880 4.956401 13.453493 3.829485 21 C 6.078808 2.197292 1.320754 12.470589 3.520615 22 C 2.309125 6.451449 7.900352 7.753236 4.739132 23 C 7.344572 5.142677 5.022640 14.393485 4.310433 24 C 2.447938 6.831791 8.743501 5.378833 5.502915 25 C 6.505800 1.320352 1.352009 12.062289 4.057761 26 C 3.733922 7.965147 9.783792 4.820100 6.772878 27 C 2.819303 6.732636 8.827441 4.820980 5.586885 28 C 4.864427 8.861528 10.768764 3.501752 7.875808 29 C 4.200694 7.767795 9.904648 3.502169 6.878173 30 C 5.055064 8.776788 10.828145 2.586320 7.925683 31 C 6.447651 9.928855 12.005669 1.159470 9.245050 32 H 3.318556 4.917714 5.905837 10.904201 2.132991 33 H 3.011692 2.714683 4.196410 9.452763 2.150164 34 H 3.972330 3.295221 3.911204 11.023990 2.194048 35 H 2.725987 5.315854 7.083797 9.203435 2.808830 36 H 4.012641 5.451440 6.766470 10.956317 2.750207 37 H 3.220220 6.383762 7.831439 10.051929 3.485354 38 H 3.786773 2.023490 4.124609 9.705737 1.926968 39 H 5.190661 3.551346 4.894314 11.390064 2.707260 40 H 7.567562 5.763413 5.185773 15.006499 4.704586 41 H 7.498392 5.176992 5.596480 13.842520 4.699251 42 H 6.381989 3.221594 2.148235 13.028716 3.915174 43 H 3.348407 7.280706 8.624383 7.723988 5.747010 44 H 7.236390 2.096539 2.144003 12.309294 4.891503 45 H 4.094360 8.308949 9.962116 5.620142 7.047053 46 H 2.437069 6.042376 8.195581 5.637933 4.827419 47 H 5.827893 9.779699 11.618464 3.482929 8.843805 48 H 4.827338 7.961792 10.163811 3.483789 7.219666 11 12 13 14 15 11 C 0.000000 12 C 2.538285 0.000000 13 C 2.515859 2.524543 0.000000 14 C 1.526021 3.890333 3.055465 0.000000 15 C 1.500062 2.874758 3.847581 2.481836 0.000000 16 C 3.166895 3.064914 1.389942 3.842473 4.483161 17 C 3.537180 3.649820 1.392183 3.572314 4.870720 18 C 3.659727 4.396340 5.859830 4.258731 2.213769 19 C 4.437191 4.369014 2.443134 4.853650 5.815332 20 C 4.711237 4.804668 2.431634 4.633029 6.125358 21 C 4.793081 2.523426 3.431944 5.994673 5.375161 22 C 3.902104 4.471759 6.136389 4.769329 2.429431 23 C 5.049570 5.067003 2.784047 5.158116 6.496358 24 C 4.918919 5.537759 6.991605 5.288806 3.573649 25 C 5.581984 3.463669 3.999117 6.491508 6.156180 26 C 6.147552 6.639887 8.275321 6.579139 4.716051 27 C 5.191269 5.841944 7.011801 5.293033 4.107508 28 C 7.333631 7.783149 9.376110 7.637377 5.959758 29 C 6.549434 7.112225 8.277297 6.556761 5.489223 30 C 7.510467 7.993996 9.381473 7.631721 6.287100 31 C 8.882110 9.322940 10.678901 8.929565 7.695606 32 H 1.090509 2.803525 2.630650 2.153264 2.109115 33 H 2.846525 1.088539 3.443802 4.167140 2.623741 34 H 2.715502 1.085539 2.893309 4.193891 3.012284 35 H 2.152607 4.158830 3.519302 1.086967 2.718576 36 H 2.163854 4.222309 2.680333 1.088703 3.432083 37 H 2.157790 4.687445 3.995201 1.088465 2.727404 38 H 3.217455 2.426851 2.678818 3.754476 3.735745 39 H 3.715926 3.897586 2.124790 3.557390 4.884562 40 H 5.154599 5.039775 3.415750 5.645392 6.465118 41 H 5.586194 5.717915 3.413972 5.322823 6.973997 42 H 4.944009 2.859325 3.757044 6.230587 5.514509 43 H 4.933710 5.328095 7.129751 5.814330 3.485413 44 H 6.436390 4.443305 4.781045 7.212119 7.010671 45 H 6.334673 6.776535 8.535257 6.906739 4.843757 46 H 4.536195 5.281121 6.177422 4.507965 3.699314 47 H 8.271511 8.664851 10.352857 8.619857 6.853697 48 H 7.009039 7.573467 8.532380 6.865069 6.117819 16 17 18 19 20 16 C 0.000000 17 C 2.366109 0.000000 18 C 6.617106 6.742984 0.000000 19 C 1.380306 2.780245 7.971514 0.000000 20 C 2.749191 1.388112 8.080611 2.420807 0.000000 21 C 3.409139 4.183728 6.831894 4.137213 4.805670 22 C 6.630090 7.218258 1.368532 7.983833 8.491576 23 C 2.357845 2.379940 8.594374 1.383315 1.382116 24 C 7.885313 7.713662 1.466522 9.228938 9.082075 25 C 4.525043 4.138951 7.343506 5.119609 4.769917 26 C 9.089105 9.062449 2.503054 10.450027 10.429807 27 C 8.085954 7.495247 2.473950 9.374029 8.860146 28 C 10.280337 10.050647 3.768632 11.631318 11.428077 29 C 9.401431 8.657356 3.750130 10.670925 10.009274 30 C 10.425177 9.874073 4.258834 11.736513 11.242209 31 C 11.767717 11.088241 5.685664 13.063019 12.444249 32 H 2.762088 3.828075 4.305717 3.979514 4.793960 33 H 4.117578 4.453710 3.625607 5.440103 5.704334 34 H 2.948065 4.201308 4.645581 4.234667 5.203339 35 H 4.561425 3.783869 4.042647 5.577392 4.943110 36 H 3.386700 2.934475 5.317754 4.161725 3.785917 37 H 4.563346 4.567203 4.301632 5.516700 5.516147 38 H 3.950498 2.846066 4.892455 4.996583 4.154561 39 H 3.342940 1.079637 6.516792 3.859834 2.142819 40 H 2.146572 3.859068 8.636099 1.078875 3.402711 41 H 3.828660 2.159472 8.837250 3.391236 1.079588 42 H 3.350458 4.695602 7.060820 4.015029 5.210607 43 H 7.542329 8.249924 2.210083 8.887673 9.511598 44 H 5.392855 4.652457 8.081929 5.858822 5.165217 45 H 9.207258 9.450362 2.733288 10.574856 10.795573 46 H 7.329967 6.545182 2.659100 8.569778 7.894898 47 H 11.206067 11.074306 4.641334 12.567648 12.451938 48 H 9.742481 8.743252 4.614758 10.953725 10.057194 21 22 23 24 25 21 C 0.000000 22 C 6.791761 0.000000 23 C 4.762072 8.799851 0.000000 24 C 7.889088 2.532282 9.736525 0.000000 25 C 2.086654 7.655560 5.204453 8.115506 0.000000 26 C 8.910062 3.019402 11.032934 1.398951 9.209727 27 C 8.125735 3.764536 9.687854 1.398624 8.014968 28 C 9.990759 4.399028 12.128437 2.417414 10.087470 29 C 9.295646 4.943712 10.913557 2.418029 9.005308 30 C 10.169829 5.203083 12.078911 2.792514 9.998098 31 C 11.423951 6.606506 13.343470 4.219363 11.109787 32 H 4.767841 4.222036 4.827286 5.677453 5.908717 33 H 3.239119 3.779459 6.088760 4.653888 3.879726 34 H 2.642670 4.402564 5.188196 5.930315 4.126445 35 H 6.315039 4.844212 5.705734 4.822942 6.493134 36 H 5.973529 5.788543 4.299696 6.342594 6.424676 37 H 6.864315 4.693136 5.910930 5.330342 7.510133 38 H 3.744729 5.589358 5.043303 5.593804 3.222540 39 H 4.670061 7.182610 3.363351 7.317160 4.217752 40 H 4.588107 8.500745 2.156275 9.957165 5.816757 41 H 5.637468 9.353615 2.136785 9.739948 5.278976 42 H 1.077125 6.819171 4.895047 8.231240 3.143076 43 H 7.507709 1.076270 9.767074 2.938371 8.439296 44 H 3.127449 8.503233 5.730000 8.725829 1.077030 45 H 9.004729 2.721365 11.277825 2.156389 9.523075 46 H 7.543705 4.025663 8.785871 2.139165 7.330229 47 H 10.825297 5.057588 13.115249 3.397044 10.979925 48 H 9.664703 5.881913 11.063373 3.397905 9.160654 26 27 28 29 30 26 C 0.000000 27 C 2.408985 0.000000 28 C 1.381160 2.782117 0.000000 29 C 2.782627 1.382042 2.421258 0.000000 30 C 2.404966 2.404473 1.398910 1.397689 0.000000 31 C 3.708949 3.709411 2.447040 2.447019 1.426849 32 H 6.799318 6.116865 8.060036 7.491150 8.366734 33 H 5.700449 4.999347 6.807703 6.230603 7.040764 34 H 6.923041 6.443191 8.158981 7.755026 8.530715 35 H 6.173115 4.573849 7.098300 5.754806 6.923190 36 H 7.651073 6.267465 8.691363 7.496214 8.627552 37 H 6.514795 5.462934 7.588561 6.702949 7.674291 38 H 6.891074 5.291378 7.754778 6.368923 7.530869 39 H 8.694521 6.920965 9.574842 7.990964 9.265945 40 H 11.121459 10.207900 12.351218 11.532124 12.543948 41 H 11.113030 9.385195 12.036556 10.454564 11.741014 42 H 9.187036 8.622701 10.346917 9.847912 10.652156 43 H 2.910437 4.307479 4.243427 5.305626 5.282786 44 H 9.822906 8.485398 10.599107 9.367607 10.393566 45 H 1.080690 3.393835 2.125610 3.863253 3.378998 46 H 3.382869 1.079639 3.861662 2.141378 3.387442 47 H 2.140403 3.862343 1.080240 3.399293 2.151740 48 H 3.862981 2.141722 3.399449 1.080367 2.150495 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358490 3.320289 0.000000 34 H 9.900278 2.562806 1.772899 0.000000 35 H 8.158648 3.051448 4.241161 4.684649 0.000000 36 H 9.896519 2.503566 4.718161 4.514451 1.770869 37 H 8.971788 2.478959 4.893391 4.822176 1.768351 38 H 8.702860 4.021746 2.542200 3.481355 3.451747 39 H 10.411932 4.274985 4.487745 4.651917 3.447645 40 H 13.896927 4.515720 6.118400 4.701741 6.461025 41 H 12.878552 5.762660 6.552226 6.205003 5.489124 42 H 11.952436 4.685955 3.631590 2.540994 6.706927 43 H 6.615959 5.155687 4.595254 5.162708 5.902310 44 H 11.417682 6.843043 4.766743 5.174408 7.102222 45 H 4.570571 6.835344 5.862675 6.895437 6.658441 46 H 4.585401 5.543542 4.555465 5.981925 3.686439 47 H 2.667188 8.938095 7.672133 8.974470 8.125101 48 H 2.667295 8.013390 6.746433 8.314885 5.951835 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.933003 4.791228 0.000000 39 H 3.055517 4.605015 2.384939 0.000000 40 H 4.984657 6.186126 5.967971 4.938629 0.000000 41 H 4.434253 6.199584 4.709876 2.494040 4.285750 42 H 6.208252 6.989348 4.556897 5.338207 4.230540 43 H 6.830465 5.666331 6.564443 8.234174 9.338691 44 H 7.101792 8.264708 3.739747 4.574433 6.584612 45 H 7.986047 6.764699 7.384028 9.194048 11.159158 46 H 5.410473 4.810279 4.430229 5.916656 9.453627 47 H 9.686211 8.518185 8.764763 10.624436 13.250920 48 H 7.716706 7.081246 6.490289 7.973111 11.870739 41 42 43 44 45 41 H 0.000000 42 H 6.128541 0.000000 43 H 10.392485 7.465700 0.000000 44 H 5.474379 4.155697 9.290598 0.000000 45 H 11.552003 9.162118 2.247710 10.213543 0.000000 46 H 8.373092 8.100341 4.775001 7.773227 4.281631 47 H 13.082224 11.136541 4.691972 11.499240 2.448974 48 H 10.396526 10.302522 6.323612 9.414259 4.943585 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474477 4.290609 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898959 0.0621071 0.0603556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7627240264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7229049830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000004 -0.000000 0.000011 Rot= 1.000000 0.000002 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1649 1495. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004351 -0.000008709 0.000000798 2 9 -0.000000933 -0.000002909 -0.000000908 3 9 0.000001910 -0.000000131 0.000000690 4 8 -0.000002778 0.000004091 0.000003646 5 7 0.000003678 -0.000005408 0.000000305 6 7 -0.000000194 -0.000002789 -0.000004154 7 7 0.000002577 -0.000000350 0.000005123 8 7 -0.000005206 -0.000005581 0.000003798 9 7 0.000000045 0.000007754 -0.000001199 10 6 0.000001021 0.000003715 -0.000000397 11 6 0.000000591 -0.000001204 -0.000000497 12 6 -0.000005440 -0.000001536 -0.000003696 13 6 -0.000000011 0.000000464 0.000001979 14 6 0.000001114 0.000001670 -0.000005667 15 6 -0.000001001 0.000002324 -0.000000251 16 6 -0.000002453 -0.000001998 0.000000370 17 6 -0.000000562 0.000001302 -0.000000572 18 6 -0.000000176 -0.000004866 -0.000002251 19 6 0.000004865 -0.000001359 0.000001352 20 6 -0.000000724 0.000001694 0.000000062 21 6 -0.000003403 0.000001518 0.000006903 22 6 -0.000001040 0.000003817 -0.000002452 23 6 -0.000002855 -0.000000471 -0.000003667 24 6 0.000000967 0.000000189 0.000000232 25 6 -0.000000144 -0.000000281 0.000005067 26 6 -0.000000418 -0.000000627 -0.000000104 27 6 0.000000672 0.000002668 -0.000001855 28 6 0.000001805 0.000001480 0.000000135 29 6 -0.000002069 0.000004107 -0.000001694 30 6 -0.000001086 0.000004904 -0.000001238 31 6 -0.000000488 -0.000000930 0.000003732 32 1 0.000001927 -0.000003861 -0.000003396 33 1 -0.000001077 -0.000000728 0.000001850 34 1 0.000002679 -0.000003411 -0.000000062 35 1 0.000000637 0.000001464 -0.000002217 36 1 0.000001127 0.000001748 -0.000002716 37 1 0.000000855 0.000000979 -0.000003974 38 1 0.000000385 -0.000000240 0.000002650 39 1 -0.000000484 0.000002838 0.000000211 40 1 -0.000000540 -0.000003309 -0.000001508 41 1 0.000000603 0.000002824 -0.000000248 42 1 0.000001414 -0.000005205 0.000003313 43 1 0.000000367 -0.000003135 -0.000001090 44 1 -0.000001317 0.000000153 0.000006152 45 1 0.000000488 -0.000001314 -0.000001760 46 1 0.000000911 0.000003168 -0.000000525 47 1 -0.000000188 0.000000442 -0.000000530 48 1 -0.000000402 0.000005040 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008709 RMS 0.000002688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006483 RMS 0.000001430 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= -8.42D-09 DEPred=-8.30D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.16D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00249 0.00406 0.00606 0.00710 Eigenvalues --- 0.00947 0.01021 0.01319 0.01355 0.01602 Eigenvalues --- 0.01784 0.01846 0.01909 0.02106 0.02117 Eigenvalues --- 0.02179 0.02187 0.02191 0.02222 0.02225 Eigenvalues --- 0.02230 0.02238 0.02255 0.02260 0.02285 Eigenvalues --- 0.02286 0.02315 0.02319 0.02332 0.02351 Eigenvalues --- 0.02440 0.02526 0.02547 0.02731 0.03125 Eigenvalues --- 0.03963 0.04226 0.04945 0.05163 0.05554 Eigenvalues --- 0.05671 0.05751 0.05911 0.06003 0.06296 Eigenvalues --- 0.07226 0.07872 0.08174 0.09224 0.12565 Eigenvalues --- 0.15274 0.15708 0.15960 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16017 0.16034 0.16061 0.16588 0.16863 Eigenvalues --- 0.18170 0.19092 0.19750 0.22013 0.22234 Eigenvalues --- 0.22651 0.23118 0.23400 0.23606 0.23944 Eigenvalues --- 0.24069 0.24592 0.24905 0.24945 0.25011 Eigenvalues --- 0.25033 0.25387 0.25605 0.25874 0.27592 Eigenvalues --- 0.27984 0.28999 0.29501 0.29666 0.30152 Eigenvalues --- 0.31735 0.32623 0.33362 0.34446 0.34941 Eigenvalues --- 0.34962 0.35004 0.35102 0.35265 0.35802 Eigenvalues --- 0.35919 0.35934 0.35953 0.36022 0.36061 Eigenvalues --- 0.36145 0.36257 0.36346 0.36484 0.36534 Eigenvalues --- 0.36956 0.40837 0.41388 0.42158 0.42892 Eigenvalues --- 0.43466 0.45021 0.45952 0.46447 0.47055 Eigenvalues --- 0.47200 0.47440 0.47836 0.48101 0.48332 Eigenvalues --- 0.48731 0.49441 0.49886 0.50733 0.52500 Eigenvalues --- 0.53267 0.53670 0.55744 0.57379 0.61188 Eigenvalues --- 0.64811 0.65601 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.51473674D-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: 1.35545 -0.35545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021101 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 3.29500 0.00000 -0.00002 0.00001 -0.00001 3.29499 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00001 0.00000 -0.00001 2.55547 R4 2.53206 -0.00000 0.00000 -0.00000 -0.00000 2.53206 R5 2.65703 -0.00000 0.00000 -0.00001 -0.00000 2.65703 R6 1.83607 -0.00000 0.00000 -0.00000 -0.00000 1.83607 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73058 -0.00000 -0.00000 -0.00001 -0.00001 2.73056 R9 2.53050 0.00000 -0.00000 0.00000 0.00000 2.53050 R10 2.44708 0.00000 0.00001 -0.00000 0.00001 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49511 R13 2.49586 -0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93582 0.00001 -0.00001 0.00002 0.00000 2.93582 R17 2.91671 -0.00001 0.00001 -0.00002 -0.00001 2.91670 R18 2.88449 0.00000 0.00001 0.00000 0.00001 2.88450 R19 2.88376 0.00000 0.00001 0.00000 0.00001 2.88377 R20 2.83471 0.00000 0.00001 -0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00001 2.05137 R24 2.62661 0.00000 0.00001 -0.00000 0.00001 2.62662 R25 2.63084 0.00000 -0.00001 0.00000 -0.00000 2.63084 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60840 -0.00000 -0.00001 -0.00000 -0.00001 2.60839 R30 2.62315 -0.00000 0.00001 -0.00000 0.00001 2.62316 R31 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00001 -0.00000 0.00001 2.77133 R34 2.61409 0.00000 0.00001 0.00000 0.00001 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00001 0.00000 -0.00001 2.61181 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00001 -0.00001 0.00000 1.55999 A2 1.86498 -0.00000 0.00000 0.00000 0.00000 1.86498 A3 2.09294 -0.00000 0.00001 -0.00001 -0.00000 2.09294 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26864 -0.00000 -0.00002 0.00000 -0.00002 2.26862 A6 1.95381 -0.00000 -0.00000 -0.00000 -0.00001 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79150 A9 1.87195 -0.00000 -0.00001 0.00001 0.00000 1.87195 A10 1.89711 -0.00000 0.00002 -0.00002 -0.00001 1.89711 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92961 A12 1.92138 0.00000 -0.00000 0.00002 0.00002 1.92140 A13 1.91179 -0.00000 0.00001 -0.00000 0.00001 1.91179 A14 1.93109 -0.00000 -0.00001 -0.00001 -0.00002 1.93107 A15 1.93857 -0.00000 -0.00001 -0.00000 -0.00001 1.93856 A16 1.94791 0.00000 0.00001 0.00001 0.00002 1.94792 A17 1.85402 0.00000 0.00001 0.00001 0.00002 1.85404 A18 1.92329 -0.00000 0.00000 -0.00001 -0.00001 1.92328 A19 1.91356 0.00000 -0.00001 -0.00000 -0.00002 1.91354 A20 1.88430 -0.00000 -0.00000 0.00000 -0.00000 1.88430 A21 1.92864 -0.00001 0.00002 -0.00003 -0.00001 1.92863 A22 1.90192 0.00000 0.00000 -0.00001 -0.00000 1.90191 A23 1.88105 0.00000 -0.00000 0.00002 0.00002 1.88107 A24 1.89049 0.00000 0.00002 0.00001 0.00002 1.89051 A25 1.95409 0.00000 -0.00003 0.00001 -0.00002 1.95407 A26 1.90709 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.13859 0.00000 0.00000 0.00001 0.00001 2.13861 A28 2.11084 -0.00000 -0.00000 -0.00001 -0.00001 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 0.00000 2.03375 A30 1.91628 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00001 -0.00000 -0.00001 1.93006 A32 1.92190 -0.00000 -0.00000 -0.00001 -0.00001 1.92189 A33 1.90181 0.00000 -0.00000 0.00001 0.00000 1.90182 A34 1.89814 -0.00000 0.00000 -0.00000 0.00000 1.89814 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 -0.00000 0.00000 0.00000 1.98676 A37 2.11740 0.00000 -0.00001 0.00001 0.00000 2.11741 A38 2.17901 -0.00000 0.00001 -0.00002 -0.00001 2.17900 A39 2.07526 0.00000 0.00001 0.00000 0.00001 2.07527 A40 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15983 -0.00000 -0.00001 -0.00000 -0.00001 2.15982 A42 2.12920 0.00000 0.00000 0.00000 0.00001 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00001 -0.00000 -0.00001 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07499 0.00000 0.00001 0.00001 0.00001 2.07501 A47 2.20824 -0.00000 -0.00001 -0.00001 -0.00002 2.20822 A48 2.04407 0.00000 0.00000 0.00000 0.00001 2.04408 A49 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A50 2.12546 -0.00000 -0.00001 -0.00001 -0.00001 2.12545 A51 2.06707 -0.00000 -0.00001 -0.00000 -0.00001 2.06706 A52 2.12251 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09361 0.00000 0.00001 0.00000 0.00001 2.09362 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14125 -0.00000 0.00001 -0.00001 -0.00000 2.14125 A56 2.21570 0.00000 -0.00001 0.00001 0.00000 2.21570 A57 1.92426 0.00000 -0.00001 0.00001 -0.00000 1.92425 A58 2.10773 -0.00000 0.00001 -0.00001 0.00000 2.10773 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06737 -0.00000 -0.00001 -0.00000 -0.00001 2.06736 A61 2.08337 0.00000 0.00000 0.00000 0.00001 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12447 -0.00000 -0.00001 -0.00000 -0.00001 2.12446 A64 2.08386 0.00000 0.00000 0.00000 0.00001 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 0.00000 2.07485 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 -0.00001 -0.00000 -0.00001 2.12309 A68 2.15606 -0.00000 0.00001 -0.00000 0.00001 2.15607 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A73 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0.00000 -0.00000 0.00001 0.00001 3.13973 D98 -0.00108 0.00000 0.00000 0.00001 0.00001 -0.00107 D99 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14055 0.00000 0.00000 0.00000 0.00001 3.14056 D101 -3.13923 0.00000 -0.00000 0.00001 0.00000 -3.13922 D102 0.00844 0.00000 -0.00001 0.00000 -0.00001 0.00843 D103 0.00261 0.00000 -0.00001 -0.00000 -0.00001 0.00260 D104 -3.13291 -0.00000 -0.00002 -0.00001 -0.00002 -3.13293 D105 3.14010 -0.00000 0.00000 -0.00001 -0.00001 3.14009 D106 0.00028 -0.00000 0.00000 -0.00001 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00001 -0.00000 0.00001 -0.00172 D108 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D109 -0.00184 -0.00000 0.00000 0.00000 0.00001 -0.00183 D110 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00001 0.00001 0.00002 3.13378 D112 -0.00465 0.00000 0.00001 0.00001 0.00001 -0.00464 D113 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13989 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001187 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-3.087364D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744602 -1.568731 2.601172 2 9 0 -3.556764 -0.948635 1.732545 3 9 0 -6.924290 -0.956079 -1.508209 4 8 0 -0.782521 0.317777 -1.213222 5 7 0 -2.185416 1.986105 0.811673 6 7 0 1.563814 -1.043275 0.235877 7 7 0 -1.977175 2.728027 -0.296959 8 7 0 -3.799789 3.456547 0.806388 9 7 0 8.661262 0.770651 -1.745017 10 6 0 -1.503147 -0.183737 -0.114983 11 6 0 -0.863796 -1.545559 0.272635 12 6 0 -1.377363 0.813469 1.056344 13 6 0 -2.968430 -0.395120 -0.486724 14 6 0 -0.773910 -2.473204 -0.935731 15 6 0 0.492086 -1.363991 0.888110 16 6 0 -3.929413 -0.769871 0.444957 17 6 0 -3.407504 -0.218035 -1.795931 18 6 0 2.656630 -0.934519 1.064348 19 6 0 -5.260772 -0.964922 0.137271 20 6 0 -4.734666 -0.403505 -2.158014 21 6 0 -3.280816 2.423768 1.445470 22 6 0 2.397049 -1.182762 2.384907 23 6 0 -5.638051 -0.774089 -1.179853 24 6 0 3.953432 -0.572922 0.482755 25 6 0 -2.970328 3.596911 -0.252018 26 6 0 5.120747 -0.537241 1.252929 27 6 0 4.031277 -0.254724 -0.876968 28 6 0 6.331854 -0.191337 0.686209 29 6 0 5.237784 0.091841 -1.455130 30 6 0 6.396817 0.125812 -0.674728 31 6 0 7.646053 0.481761 -1.265155 32 1 0 -1.518440 -1.986378 1.025183 33 1 0 -0.334326 1.113542 1.139683 34 1 0 -1.701095 0.378174 1.996613 35 1 0 -0.098852 -2.050128 -1.675188 36 1 0 -1.754796 -2.608308 -1.388369 37 1 0 -0.394687 -3.447352 -0.632447 38 1 0 -1.022572 1.254924 -1.303473 39 1 0 -2.679283 0.066320 -2.540547 40 1 0 -5.972079 -1.251095 0.896297 41 1 0 -5.068258 -0.265253 -3.175419 42 1 0 -3.648846 1.971097 2.350921 43 1 0 3.071607 -1.161044 3.223272 44 1 0 -3.091780 4.355767 -1.006591 45 1 0 5.088172 -0.786681 2.303933 46 1 0 3.129468 -0.282692 -1.469905 47 1 0 7.228680 -0.167488 1.287915 48 1 0 5.289427 0.336999 -2.506046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431792 0.000000 3 F 8.722055 4.673625 0.000000 4 O 4.521130 4.240020 6.279414 0.000000 5 N 4.942081 3.367685 6.041128 2.975169 0.000000 6 N 2.557701 5.335663 8.665873 3.075328 4.854422 7 N 5.854004 4.486851 6.285993 2.841838 1.350140 8 N 7.009005 4.508043 5.881422 4.799438 2.183673 9 N 9.329285 12.819108 15.682700 9.469580 11.210013 10 C 3.787886 2.866317 5.650343 1.406039 2.456093 11 C 2.830117 3.120855 6.344169 2.384617 3.809185 12 C 3.544588 2.883062 6.362124 2.398015 1.444952 13 C 4.969816 2.361710 4.123946 2.411268 2.822973 14 C 3.953939 4.145876 6.360548 2.804755 4.993116 15 C 1.743635 4.156775 7.804574 2.978013 4.289289 16 C 5.209016 1.352297 3.580338 3.719604 3.281982 17 C 6.196682 3.606411 3.604896 2.741747 3.626476 18 C 2.533753 6.249236 9.920310 4.310839 5.660326 19 C 6.519195 2.334268 2.339867 4.850142 4.315228 20 C 7.350508 4.101350 2.349901 4.127024 4.585625 21 C 5.786162 3.395830 5.781218 4.212519 1.339085 22 C 1.710651 5.994021 10.104212 5.030687 5.789280 23 C 7.460955 3.583892 1.339906 4.976891 4.848250 24 C 3.971891 7.622741 11.065062 5.108712 6.658999 25 C 6.973181 4.994435 6.159671 4.057479 2.083800 26 C 4.693866 8.700487 12.364555 6.454575 7.742222 27 C 4.962490 8.054157 10.996127 4.859371 6.820564 28 C 6.064791 9.972617 13.458293 7.381150 8.792092 29 C 6.276923 9.412116 12.207251 6.029398 7.989401 30 C 6.749114 10.296756 13.390932 7.202064 8.906447 31 C 8.172089 11.684834 14.643133 8.430330 10.160415 32 H 2.789181 2.394167 6.058284 3.295628 4.033741 33 H 3.239541 3.871455 7.397451 2.523942 2.072556 34 H 3.183922 2.296446 6.430068 3.339231 2.055259 35 H 4.385249 4.978262 6.914581 2.507546 5.179711 36 H 4.821218 3.967583 5.428433 3.088360 5.112167 37 H 3.909410 4.672848 7.043374 3.829348 5.900394 38 H 5.132463 4.527164 6.305611 0.971604 2.522038 39 H 6.390122 4.478775 4.486769 2.328675 3.894465 40 H 6.936951 2.573818 2.602958 5.817468 4.982513 41 H 8.298035 5.180708 2.588760 4.749492 5.410757 42 H 5.647600 2.985917 5.847202 4.863373 2.123944 43 H 2.442984 6.797256 11.061052 6.060008 6.584576 44 H 7.926756 5.987968 6.569281 4.656259 3.121359 45 H 4.423410 8.665312 12.603981 6.932189 7.925923 46 H 4.890312 7.443445 10.076357 3.966120 6.212972 47 H 6.762500 10.822832 14.448071 8.406576 9.669021 48 H 7.097247 9.893109 12.322443 6.208085 8.342667 6 7 8 9 10 6 N 0.000000 7 N 5.200504 0.000000 8 N 7.024395 2.251675 0.000000 9 N 7.588677 10.913502 13.000057 0.000000 10 C 3.204397 2.955704 4.401721 10.338427 0.000000 11 C 2.479301 4.452818 5.824604 10.008120 1.553570 12 C 3.573681 2.420069 3.593951 10.422257 1.543453 13 C 4.635029 3.282171 4.147124 11.755511 1.526410 14 C 2.980322 5.376680 6.881342 10.009995 2.539110 15 C 1.294940 4.924048 6.454801 8.844517 2.525896 16 C 5.503999 4.073937 4.243824 12.872229 2.558095 17 C 5.433532 3.601672 4.519790 12.109302 2.540342 18 C 1.375660 6.061316 7.812385 6.845125 4.388422 19 C 6.825748 4.960689 4.704420 14.155502 3.846248 20 C 6.768373 4.568783 4.955974 13.453628 3.829489 21 C 6.078976 2.197297 1.320754 12.470975 3.520539 22 C 2.309127 6.451396 7.900362 7.753222 4.739096 23 C 7.344632 5.142599 5.022214 14.393609 4.310440 24 C 2.447949 6.832007 8.743787 5.378830 5.503001 25 C 6.505983 1.320353 1.352010 12.062780 4.057671 26 C 3.733930 7.965213 9.783952 4.820114 6.772896 27 C 2.819328 6.733105 8.827957 4.820960 5.587085 28 C 4.864442 8.861674 10.769015 3.501773 7.875862 29 C 4.200719 7.768299 9.905223 3.502145 6.878378 30 C 5.055084 8.777127 10.828586 2.586319 7.925816 31 C 6.447671 9.929231 12.006163 1.159471 9.245196 32 H 3.318545 4.917735 5.905748 10.904199 2.133010 33 H 3.011921 2.714674 4.196450 9.453024 2.150177 34 H 3.972448 3.295224 3.911206 11.024167 2.194029 35 H 2.725872 5.315861 7.083687 9.203328 2.808861 36 H 4.012565 5.451339 6.766197 10.956223 2.750161 37 H 3.220140 6.383739 7.831270 10.051844 3.485347 38 H 3.786913 2.023455 4.124512 9.705983 1.926968 39 H 5.190724 3.551243 4.893991 11.390211 2.707247 40 H 7.567630 5.763378 5.185442 15.006620 4.704603 41 H 7.498443 5.176876 5.596033 13.842646 4.699248 42 H 6.382137 3.221598 2.148238 13.029065 3.915100 43 H 3.348409 7.280597 8.624358 7.723961 5.746952 44 H 7.236570 2.096536 2.144007 12.309847 4.891402 45 H 4.094361 8.308846 9.962102 5.620164 7.046998 46 H 2.437099 6.043015 8.196220 5.637904 4.827705 47 H 5.827906 9.779755 11.618633 3.482969 8.843823 48 H 4.827368 7.962448 10.164529 3.483746 7.219932 11 12 13 14 15 11 C 0.000000 12 C 2.538300 0.000000 13 C 2.515874 2.524528 0.000000 14 C 1.526025 3.890339 3.055480 0.000000 15 C 1.500064 2.874800 3.847603 2.481834 0.000000 16 C 3.166922 3.064917 1.389948 3.842505 4.483193 17 C 3.537193 3.649787 1.392181 3.572331 4.870739 18 C 3.659724 4.396434 5.859870 4.258694 2.213765 19 C 4.437213 4.369008 2.443129 4.853677 5.815358 20 C 4.711261 4.804644 2.431639 4.633057 6.125385 21 C 4.793025 2.523413 3.431776 5.994584 5.375179 22 C 3.902105 4.471712 6.136368 4.769366 2.429429 23 C 5.049594 5.066988 2.784048 5.158145 6.496386 24 C 4.918929 5.537912 6.991686 5.288756 3.573656 25 C 5.581912 3.463653 3.998925 6.491380 6.156196 26 C 6.147555 6.639917 8.275347 6.579146 4.716048 27 C 5.191298 5.842270 7.011982 5.292913 4.107535 28 C 7.333644 7.783230 9.376170 7.637374 5.959762 29 C 6.549467 7.112554 8.277492 6.556653 5.489250 30 C 7.510491 7.994208 9.381607 7.631666 6.287115 31 C 8.882137 9.323166 10.679051 8.929508 7.695622 32 H 1.090509 2.803573 2.630672 2.153255 2.109117 33 H 2.846565 1.088538 3.443801 4.167173 2.623817 34 H 2.715497 1.085536 2.893283 4.193885 3.012301 35 H 2.152613 4.158852 3.519371 1.086966 2.718546 36 H 2.163851 4.222279 2.680312 1.088702 3.432079 37 H 2.157789 4.687458 3.995186 1.088464 2.727427 38 H 3.217457 2.426828 2.678822 3.754465 3.735765 39 H 3.715931 3.897545 2.124788 3.557396 4.884575 40 H 5.154631 5.039786 3.415750 5.645426 6.465156 41 H 5.586212 5.717881 3.413975 5.322845 6.974018 42 H 4.943951 2.859312 3.756884 6.230502 5.514521 43 H 4.933711 5.328003 7.129709 5.814385 3.485412 44 H 6.436303 4.443287 4.780838 7.211962 7.010679 45 H 6.334665 6.776437 8.535216 6.906792 4.843742 46 H 4.536236 5.281575 6.177673 4.507776 3.699355 47 H 8.271520 8.664865 10.352884 8.619883 6.853697 48 H 7.009083 7.573886 8.532635 6.864925 6.117854 16 17 18 19 20 16 C 0.000000 17 C 2.366113 0.000000 18 C 6.617153 6.743016 0.000000 19 C 1.380301 2.780236 7.971552 0.000000 20 C 2.749202 1.388115 8.080647 2.420808 0.000000 21 C 3.408963 4.183522 6.832028 4.137007 4.805440 22 C 6.630083 7.218236 1.368532 7.983830 8.491568 23 C 2.357852 2.379935 8.594411 1.383319 1.382112 24 C 7.885396 7.713737 1.466526 9.229008 9.082149 25 C 4.524865 4.138672 7.343659 5.119375 4.769596 26 C 9.089132 9.062478 2.503051 10.450050 10.429841 27 C 8.086127 7.495419 2.473961 9.374179 8.860304 28 C 10.280394 10.050712 3.768631 11.631368 11.428144 29 C 9.401615 8.657550 3.750139 10.671090 10.009454 30 C 10.425304 9.874210 4.258836 11.736627 11.242341 31 C 11.767858 11.088397 5.685664 13.063147 12.444401 32 H 2.762126 3.828091 4.305712 3.979548 4.793990 33 H 4.117588 4.453689 3.625748 5.440102 5.704317 34 H 2.948058 4.201272 4.645648 4.234662 5.203316 35 H 4.561499 3.783956 4.042564 5.577464 4.943204 36 H 3.386723 2.934443 5.317713 4.161750 3.785912 37 H 4.563331 4.567193 4.301625 5.516676 5.516138 38 H 3.950509 2.846054 4.892521 4.996579 4.154549 39 H 3.342944 1.079637 6.516819 3.859826 2.142818 40 H 2.146571 3.859061 8.636149 1.078875 3.402706 41 H 3.828672 2.159473 8.837276 3.391241 1.079588 42 H 3.350272 4.695415 7.060942 4.014817 5.210396 43 H 7.542303 8.249881 2.210084 8.887654 9.511572 44 H 5.392660 4.652140 8.082088 5.858556 5.164836 45 H 9.207220 9.450330 2.733280 10.574820 10.795552 46 H 7.330200 6.545416 2.659115 8.569981 7.895106 47 H 11.206091 11.074343 4.641332 12.567669 12.451979 48 H 9.742720 8.743508 4.614769 10.953941 10.057431 21 22 23 24 25 21 C 0.000000 22 C 6.791741 0.000000 23 C 4.761844 8.799850 0.000000 24 C 7.889317 2.532274 9.736595 0.000000 25 C 2.086656 7.655546 5.204158 8.115778 0.000000 26 C 8.910158 3.019371 11.032962 1.398951 9.209863 27 C 8.126176 3.764542 9.688002 1.398627 8.015493 28 C 9.990929 4.398998 12.128495 2.417414 10.087699 29 C 9.296123 4.943710 10.913725 2.418030 9.005892 30 C 10.170173 5.203064 12.079032 2.792512 9.998530 31 C 11.424331 6.606484 13.343607 4.219360 11.110272 32 H 4.767808 4.222050 4.827320 5.677454 5.908666 33 H 3.239135 3.779419 6.088751 4.654094 3.879749 34 H 2.642675 4.402508 5.188185 5.930432 4.126446 35 H 6.314994 4.844194 5.705818 4.822848 6.493061 36 H 5.973372 5.788576 4.299710 6.342537 6.424450 37 H 6.864221 4.693248 5.910910 5.330306 7.510013 38 H 3.744670 5.589299 5.043295 5.593948 3.222455 39 H 4.669876 7.182580 3.363344 7.317234 4.217481 40 H 4.587930 8.500761 2.156271 9.957244 5.816553 41 H 5.637233 9.353601 2.136788 9.740010 5.278626 42 H 1.077125 6.819152 4.894828 8.231447 3.143079 43 H 7.507645 1.076270 9.767056 2.938356 8.439239 44 H 3.127453 8.503224 5.729654 8.726119 1.077030 45 H 9.004659 2.721319 11.277800 2.156389 9.523034 46 H 7.544274 4.025685 8.786068 2.139167 7.330899 47 H 10.825384 5.057552 13.115282 3.397044 10.980067 48 H 9.665307 5.881916 11.063593 3.397907 9.161399 26 27 28 29 30 26 C 0.000000 27 C 2.408987 0.000000 28 C 1.381159 2.782120 0.000000 29 C 2.782629 1.382041 2.421262 0.000000 30 C 2.404965 2.404472 1.398911 1.397690 0.000000 31 C 3.708946 3.709408 2.447039 2.447016 1.426848 32 H 6.799315 6.116876 8.060037 7.491162 8.366740 33 H 5.700503 4.999753 6.807812 6.230998 7.041022 34 H 6.923047 6.443455 8.159029 7.755292 8.530880 35 H 6.173079 4.573685 7.098258 5.754662 6.923102 36 H 7.651070 6.267339 8.691348 7.496095 8.627484 37 H 6.514860 5.462767 7.588599 6.702792 7.674230 38 H 6.891111 5.291723 7.754874 6.369287 7.531105 39 H 8.694551 6.921141 9.574912 7.991166 9.266089 40 H 11.121491 10.208053 12.351274 11.532290 12.544065 41 H 11.113058 9.385336 12.036618 10.454732 11.741138 42 H 9.187117 8.623099 10.347065 9.848341 10.652463 43 H 2.910388 4.307476 4.243375 5.305609 5.282748 44 H 9.823063 8.485952 10.599368 9.368239 10.394043 45 H 1.080690 3.393837 2.125609 3.863255 3.378997 46 H 3.382870 1.079637 3.861663 2.141375 3.387440 47 H 2.140403 3.862346 1.080240 3.399296 2.151742 48 H 3.862983 2.141722 3.399453 1.080367 2.150496 31 32 33 34 35 31 C 0.000000 32 H 9.763468 0.000000 33 H 8.358759 3.320353 0.000000 34 H 9.900456 2.562840 1.772893 0.000000 35 H 8.158562 3.051442 4.241197 4.684651 0.000000 36 H 9.896448 2.503576 4.718151 4.514428 1.770870 37 H 8.971719 2.478912 4.893449 4.822169 1.768350 38 H 8.703120 4.021761 2.542181 3.481329 3.451782 39 H 10.412098 4.274992 4.487716 4.651874 3.447728 40 H 13.897056 4.515766 6.118414 4.701757 6.461098 41 H 12.878698 5.762685 6.552197 6.204974 5.489214 42 H 11.952777 4.685917 3.631602 2.540998 6.706881 43 H 6.615916 5.155706 4.595157 5.162612 5.902304 44 H 11.418224 6.842976 4.766767 5.174407 7.102122 45 H 4.570568 6.835335 5.862577 6.895322 6.658447 46 H 4.585395 5.543561 4.556017 5.982293 3.686193 47 H 2.667188 8.938093 7.672163 8.974457 8.125087 48 H 2.667293 8.013409 6.746923 8.315229 5.951659 36 37 38 39 40 36 H 0.000000 37 H 1.767855 0.000000 38 H 3.932928 4.791233 0.000000 39 H 3.055458 4.605011 2.384916 0.000000 40 H 4.984697 6.186106 5.967976 4.938622 0.000000 41 H 4.434240 6.199575 4.709851 2.494033 4.285749 42 H 6.208113 6.989251 4.556843 5.338041 4.230350 43 H 6.830518 5.666478 6.564345 8.234123 9.338692 44 H 7.101523 8.264561 3.739652 4.574116 6.584376 45 H 7.986090 6.764853 7.383949 9.194017 11.159133 46 H 5.410284 4.809998 4.430733 5.916898 9.453828 47 H 9.686225 8.518276 8.764799 10.624478 13.250947 48 H 7.716548 7.081019 6.490770 7.973381 11.870952 41 42 43 44 45 41 H 0.000000 42 H 6.128329 0.000000 43 H 10.392454 7.465641 0.000000 44 H 5.473948 4.155702 9.290548 0.000000 45 H 11.551980 9.162043 2.247636 10.213518 0.000000 46 H 8.373279 8.100853 4.775015 7.773924 4.281632 47 H 13.082263 11.136611 4.691910 11.499413 2.448973 48 H 10.396750 10.303064 6.323602 9.415068 4.943587 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474475 4.290612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899131 0.0621049 0.0603545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7621868546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7223675234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000019 0.000005 Rot= 1.000000 0.000000 -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002026 0.000002648 0.000003275 2 9 0.000001620 -0.000003310 0.000000637 3 9 0.000001743 0.000000060 -0.000000262 4 8 0.000000184 0.000000083 0.000003431 5 7 0.000004056 -0.000000495 0.000005959 6 7 -0.000003426 0.000002348 -0.000002337 7 7 -0.000002499 -0.000003064 0.000004467 8 7 0.000000763 0.000000600 0.000009214 9 7 -0.000000023 0.000006600 0.000001217 10 6 -0.000000717 0.000004947 -0.000000265 11 6 0.000002051 -0.000005124 -0.000003869 12 6 -0.000000657 -0.000002814 -0.000000891 13 6 0.000000693 -0.000001826 0.000004199 14 6 0.000000149 0.000002686 -0.000003733 15 6 0.000000466 -0.000005515 -0.000005158 16 6 0.000000770 -0.000001159 -0.000004864 17 6 -0.000002223 0.000001136 -0.000002526 18 6 0.000002924 0.000001671 -0.000000804 19 6 0.000000248 -0.000001881 -0.000001287 20 6 0.000001917 0.000002107 -0.000000299 21 6 -0.000008564 -0.000003170 -0.000002078 22 6 -0.000000444 -0.000005976 -0.000004477 23 6 -0.000002930 -0.000001190 0.000001225 24 6 -0.000001397 0.000001477 -0.000000904 25 6 -0.000000558 -0.000001810 0.000003600 26 6 -0.000000534 -0.000000807 -0.000000458 27 6 0.000000584 0.000001801 0.000001612 28 6 0.000001165 0.000001840 -0.000001371 29 6 -0.000001013 0.000004002 -0.000001848 30 6 -0.000000450 0.000003796 0.000001885 31 6 -0.000000208 0.000001380 -0.000001367 32 1 0.000000325 -0.000001088 -0.000002508 33 1 0.000000424 -0.000002279 0.000001119 34 1 0.000001172 -0.000002048 0.000002471 35 1 0.000000667 0.000001868 -0.000002537 36 1 0.000000931 0.000001218 -0.000003267 37 1 0.000001179 0.000000610 -0.000004220 38 1 -0.000000204 0.000001005 0.000002327 39 1 -0.000000344 0.000002823 0.000000419 40 1 0.000000180 -0.000003059 -0.000001275 41 1 0.000000281 0.000002646 0.000000035 42 1 0.000000908 -0.000005349 0.000002753 43 1 0.000000400 -0.000004766 -0.000001253 44 1 -0.000001838 0.000000606 0.000006854 45 1 0.000000668 -0.000001689 -0.000001701 46 1 -0.000000046 0.000003064 -0.000001061 47 1 -0.000000099 0.000000410 -0.000000576 48 1 -0.000000319 0.000004986 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009214 RMS 0.000002667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003458 RMS 0.000000983 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.68D-09 DEPred=-3.09D-09 R= 5.45D-01 Trust test= 5.45D-01 RLast= 6.96D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00097 0.00254 0.00386 0.00608 0.00688 Eigenvalues --- 0.00867 0.00965 0.01308 0.01379 0.01602 Eigenvalues --- 0.01790 0.01849 0.01923 0.02108 0.02117 Eigenvalues --- 0.02179 0.02186 0.02201 0.02222 0.02225 Eigenvalues --- 0.02230 0.02242 0.02255 0.02259 0.02285 Eigenvalues --- 0.02293 0.02315 0.02319 0.02331 0.02414 Eigenvalues --- 0.02449 0.02526 0.02544 0.03135 0.03806 Eigenvalues --- 0.04050 0.04702 0.04959 0.05181 0.05552 Eigenvalues --- 0.05672 0.05749 0.05952 0.06000 0.06350 Eigenvalues --- 0.07431 0.07993 0.08261 0.09232 0.12749 Eigenvalues --- 0.15280 0.15727 0.15865 0.15973 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16012 0.16034 0.16071 0.16602 0.17029 Eigenvalues --- 0.18185 0.19126 0.19862 0.22024 0.22245 Eigenvalues --- 0.22649 0.23122 0.23350 0.23678 0.23989 Eigenvalues --- 0.24098 0.24594 0.24687 0.24950 0.25007 Eigenvalues --- 0.25039 0.25162 0.25602 0.25938 0.27678 Eigenvalues --- 0.27820 0.28748 0.29542 0.29700 0.30211 Eigenvalues --- 0.31531 0.32672 0.33411 0.34522 0.34944 Eigenvalues --- 0.34963 0.35003 0.35105 0.35265 0.35793 Eigenvalues --- 0.35923 0.35935 0.35953 0.36022 0.36063 Eigenvalues --- 0.36145 0.36306 0.36346 0.36487 0.36528 Eigenvalues --- 0.37449 0.40849 0.41395 0.42169 0.42892 Eigenvalues --- 0.43459 0.45071 0.45945 0.46596 0.47056 Eigenvalues --- 0.47358 0.47490 0.47882 0.48085 0.48278 Eigenvalues --- 0.48686 0.49469 0.49858 0.51120 0.52522 Eigenvalues --- 0.53282 0.53674 0.55680 0.57237 0.61122 Eigenvalues --- 0.64426 0.65549 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.31903485D-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: 0.84664 0.15336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010280 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 3.29499 0.00000 0.00000 0.00001 0.00001 3.29500 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55547 0.00000 0.00000 0.00000 0.00000 2.55547 R4 2.53206 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65703 -0.00000 0.00000 -0.00001 -0.00000 2.65702 R6 1.83607 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53050 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49511 0.00000 -0.00000 0.00000 0.00000 2.49511 R13 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0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13860 -0.00000 -0.00000 -0.00001 -0.00001 3.13859 D120 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000564 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.297513D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744613 -1.568565 2.601255 2 9 0 -3.556834 -0.948565 1.732547 3 9 0 -6.924219 -0.956151 -1.508352 4 8 0 -0.782484 0.317803 -1.213136 5 7 0 -2.185467 1.986108 0.811705 6 7 0 1.563806 -1.043266 0.235913 7 7 0 -1.977207 2.728027 -0.296924 8 7 0 -3.799855 3.456537 0.806374 9 7 0 8.661234 0.770617 -1.745103 10 6 0 -1.503142 -0.183714 -0.114923 11 6 0 -0.863794 -1.545540 0.272706 12 6 0 -1.377394 0.813494 1.056401 13 6 0 -2.968410 -0.395111 -0.486713 14 6 0 -0.773900 -2.473190 -0.935655 15 6 0 0.492087 -1.363955 0.888173 16 6 0 -3.929428 -0.769845 0.444935 17 6 0 -3.407432 -0.218067 -1.795945 18 6 0 2.656636 -0.934492 1.064364 19 6 0 -5.260772 -0.964922 0.137199 20 6 0 -4.734575 -0.403565 -2.158079 21 6 0 -3.280913 2.423739 1.445450 22 6 0 2.397074 -1.182689 2.384934 23 6 0 -5.637998 -0.774134 -1.179946 24 6 0 3.953432 -0.572925 0.482743 25 6 0 -2.970365 3.596907 -0.252010 26 6 0 5.120786 -0.537402 1.252863 27 6 0 4.031231 -0.254599 -0.876952 28 6 0 6.331887 -0.191512 0.686120 29 6 0 5.237730 0.091951 -1.455138 30 6 0 6.396803 0.125773 -0.674787 31 6 0 7.646034 0.481704 -1.265236 32 1 0 -1.518441 -1.986352 1.025256 33 1 0 -0.334364 1.113590 1.139747 34 1 0 -1.701120 0.378203 1.996673 35 1 0 -0.098835 -2.050119 -1.675109 36 1 0 -1.754782 -2.608299 -1.388300 37 1 0 -0.394677 -3.447335 -0.632361 38 1 0 -1.022541 1.254947 -1.303397 39 1 0 -2.679183 0.066280 -2.540537 40 1 0 -5.972109 -1.251081 0.896201 41 1 0 -5.068122 -0.265346 -3.175504 42 1 0 -3.648967 1.971047 2.350879 43 1 0 3.071646 -1.160951 3.223288 44 1 0 -3.091796 4.355771 -1.006579 45 1 0 5.088247 -0.786961 2.303839 46 1 0 3.129392 -0.282452 -1.469850 47 1 0 7.228745 -0.167786 1.287785 48 1 0 5.289339 0.337212 -2.506032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722093 4.673625 0.000000 4 O 4.521061 4.240018 6.279412 0.000000 5 N 4.942020 3.367626 6.041136 2.975161 0.000000 6 N 2.557706 5.335713 8.665830 3.075277 4.854451 7 N 5.853926 4.486793 6.285989 2.841828 1.350139 8 N 7.008954 4.507968 5.881447 4.799437 2.183675 9 N 9.329281 12.819158 15.682605 9.469521 11.210067 10 C 3.787854 2.866321 5.650343 1.406037 2.456082 11 C 2.830132 3.120894 6.344154 2.384614 3.809183 12 C 3.544530 2.883051 6.362143 2.398005 1.444951 13 C 4.969817 2.361709 4.123947 2.411267 2.822959 14 C 3.953981 4.145902 6.360488 2.804766 4.993108 15 C 1.743641 4.156835 7.804565 2.977977 4.289297 16 C 5.209063 1.352299 3.580337 3.719602 3.281951 17 C 6.196667 3.606412 3.604895 2.741746 3.626489 18 C 2.533755 6.249310 9.920288 4.310777 5.660362 19 C 6.519249 2.334269 2.339866 4.850139 4.315210 20 C 7.350510 4.101350 2.349901 4.127022 4.585641 21 C 5.786124 3.395732 5.781201 4.212504 1.339087 22 C 1.710650 5.994117 10.104231 5.030624 5.789301 23 C 7.460988 3.583894 1.339904 4.976891 4.848256 24 C 3.971890 7.622809 11.065017 5.108650 6.659050 25 C 6.973112 4.994370 6.159682 4.057476 2.083801 26 C 4.693863 8.700589 12.364538 6.454544 7.742355 27 C 4.962489 8.054179 10.996032 4.859272 6.820533 28 C 6.064788 9.972710 13.458258 7.381115 8.792219 29 C 6.276922 9.412139 12.207144 6.029308 7.989385 30 C 6.749110 10.296812 13.390855 7.202004 8.906506 31 C 8.172085 11.684888 14.643046 8.430273 10.160479 32 H 2.789217 2.394224 6.058294 3.295628 4.033729 33 H 3.239467 3.871460 7.397462 2.523916 2.072554 34 H 3.183870 2.296465 6.430122 3.339224 2.055262 35 H 4.385269 4.978283 6.914510 2.507559 5.179711 36 H 4.821263 3.967593 5.428359 3.088384 5.112151 37 H 3.909480 4.672887 7.043314 3.829355 5.900386 38 H 5.132384 4.527147 6.305613 0.971603 2.522033 39 H 6.390080 4.478776 4.486769 2.328674 3.894486 40 H 6.937028 2.573820 2.602955 5.817466 4.982489 41 H 8.298024 5.180709 2.588764 4.749488 5.410783 42 H 5.647573 2.985793 5.847173 4.863347 2.123939 43 H 2.442981 6.797364 11.061088 6.059942 6.584599 44 H 7.926680 5.987909 6.569304 4.656262 3.121361 45 H 4.423405 8.665443 12.603998 6.932179 7.926115 46 H 4.890312 7.443431 10.076231 3.965978 6.212856 47 H 6.762496 10.822945 14.448055 8.406557 9.669193 48 H 7.097246 9.893106 12.322303 6.207979 8.342599 6 7 8 9 10 6 N 0.000000 7 N 5.200514 0.000000 8 N 7.024422 2.251675 0.000000 9 N 7.588681 10.913528 13.000112 0.000000 10 C 3.204385 2.955690 4.401716 10.338412 0.000000 11 C 2.479289 4.452813 5.824605 10.008111 1.553573 12 C 3.573712 2.420062 3.593954 10.422299 1.543450 13 C 4.635005 3.282148 4.147115 11.755470 1.526410 14 C 2.980289 5.376670 6.881332 10.009957 2.539113 15 C 1.294939 4.924042 6.454812 8.844518 2.525888 16 C 5.504005 4.073897 4.243787 12.872220 2.558096 17 C 5.433470 3.601677 4.519820 12.109201 2.540341 18 C 1.375660 6.061324 7.812424 6.845122 4.388410 19 C 6.825741 4.960659 4.704399 14.155472 3.846249 20 C 6.768310 4.568790 4.956013 13.453510 3.829488 21 C 6.079013 2.197295 1.320754 12.471058 3.520518 22 C 2.309126 6.451387 7.900392 7.753212 4.739084 23 C 7.344595 5.142592 5.022232 14.393529 4.310441 24 C 2.447950 6.832031 8.743841 5.378828 5.502989 25 C 6.505996 1.320353 1.352011 12.062808 4.057664 26 C 3.733925 7.965323 9.784106 4.820112 6.772914 27 C 2.819336 6.733039 8.827911 4.820962 5.587039 28 C 4.864439 8.861779 10.769165 3.501770 7.875875 29 C 4.200725 7.768248 9.905191 3.502148 6.878338 30 C 5.055085 8.777160 10.828649 2.586319 7.925803 31 C 6.447672 9.929268 12.006230 1.159471 9.245184 32 H 3.318542 4.917723 5.905743 10.904198 2.133014 33 H 3.011975 2.714658 4.196447 9.453083 2.150172 34 H 3.972479 3.295222 3.911220 11.024212 2.194034 35 H 2.725826 5.315859 7.083683 9.203274 2.808865 36 H 4.012533 5.451325 6.766177 10.956175 2.750167 37 H 3.220109 6.383730 7.831260 10.051807 3.485349 38 H 3.786878 2.023448 4.124513 9.705935 1.926965 39 H 5.190638 3.551263 4.894033 11.390077 2.707244 40 H 7.567641 5.763341 5.185405 15.006614 4.704606 41 H 7.498359 5.176896 5.596093 13.842488 4.699244 42 H 6.382176 3.221593 2.148242 13.029165 3.915066 43 H 3.348409 7.280588 8.624395 7.723947 5.746941 44 H 7.236576 2.096538 2.144007 12.309852 4.891401 45 H 4.094349 8.309017 9.962331 5.620162 7.047037 46 H 2.437114 6.042854 8.196078 5.637906 4.827623 47 H 5.827901 9.779907 11.618842 3.482963 8.843851 48 H 4.827378 7.962339 10.164432 3.483751 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538307 0.000000 13 C 2.515872 2.524531 0.000000 14 C 1.526025 3.890345 3.055460 0.000000 15 C 1.500063 2.874813 3.847599 2.481829 0.000000 16 C 3.166935 3.064919 1.389946 3.842496 4.483216 17 C 3.537173 3.649800 1.392183 3.572277 4.870708 18 C 3.659717 4.396467 5.859856 4.258668 2.213764 19 C 4.437217 4.369017 2.443128 4.853649 5.815374 20 C 4.711238 4.804662 2.431640 4.632992 6.125358 21 C 4.793012 2.523416 3.431738 5.994555 5.375194 22 C 3.902106 4.471729 6.136371 4.769358 2.429428 23 C 5.049583 5.067006 2.784050 5.158093 6.496381 24 C 4.918919 5.537956 6.991664 5.288717 3.573655 25 C 5.581911 3.463652 3.998912 6.491372 6.156196 26 C 6.147541 6.640020 8.275353 6.579074 4.716041 27 C 5.191292 5.842252 7.011919 5.292909 4.107539 28 C 7.333630 7.783326 9.376167 7.637305 5.959757 29 C 6.549460 7.112547 8.277428 6.556639 5.489253 30 C 7.510479 7.994255 9.381572 7.631621 6.287114 31 C 8.882126 9.323215 10.679013 8.929463 7.695621 32 H 1.090509 2.803569 2.630686 2.153260 2.109121 33 H 2.846582 1.088539 3.443799 4.167191 2.623841 34 H 2.715504 1.085536 2.893310 4.193892 3.012315 35 H 2.152613 4.158863 3.519346 1.086965 2.718533 36 H 2.163852 4.222280 2.680290 1.088702 3.432076 37 H 2.157786 4.687463 3.995170 1.088465 2.727425 38 H 3.217456 2.426819 2.678819 3.754472 3.735737 39 H 3.715902 3.897556 2.124789 3.557338 4.884525 40 H 5.154642 5.039795 3.415750 5.645408 6.465187 41 H 5.586181 5.717900 3.413975 5.322766 6.973976 42 H 4.943923 2.859308 3.756832 6.230454 5.514533 43 H 4.933714 5.328019 7.129719 5.814379 3.485411 44 H 6.436306 4.443286 4.780833 7.211961 7.010676 45 H 6.334646 6.776583 8.535248 6.906697 4.843729 46 H 4.536235 5.281492 6.177576 4.507814 3.699365 47 H 8.271504 8.664992 10.352898 8.619797 6.853690 48 H 7.009079 7.573844 8.532548 6.864934 6.117861 16 17 18 19 20 16 C 0.000000 17 C 2.366111 0.000000 18 C 6.617178 6.742963 0.000000 19 C 1.380301 2.780235 7.971569 0.000000 20 C 2.749201 1.388114 8.080596 2.420807 0.000000 21 C 3.408897 4.183514 6.832088 4.136954 4.805434 22 C 6.630133 7.218208 1.368531 7.983880 8.491550 23 C 2.357853 2.379935 8.594394 1.383319 1.382114 24 C 7.885411 7.713667 1.466524 9.229010 9.082075 25 C 4.524827 4.138694 7.343675 5.119348 4.769623 26 C 9.089178 9.062434 2.503048 10.450083 10.429793 27 C 8.086097 7.495304 2.473960 9.374134 8.860183 28 C 10.280430 10.050656 3.768628 11.631389 11.428080 29 C 9.401583 8.657429 3.750137 10.671039 10.009322 30 C 10.425304 9.874119 4.258833 11.736609 11.242238 31 C 11.767854 11.088302 5.685661 13.063123 12.444290 32 H 2.762159 3.828093 4.305718 3.979574 4.793992 33 H 4.117594 4.453689 3.625797 5.440111 5.704320 34 H 2.948095 4.201308 4.645686 4.234708 5.203362 35 H 4.561484 3.783891 4.042518 5.577428 4.943126 36 H 3.386702 2.934388 5.317688 4.161706 3.785839 37 H 4.563330 4.567142 4.301601 5.516654 5.516073 38 H 3.950499 2.846063 4.892472 4.996572 4.154556 39 H 3.342942 1.079637 6.516734 3.859825 2.142817 40 H 2.146573 3.859060 8.636189 1.078876 3.402705 41 H 3.828671 2.159470 8.837201 3.391242 1.079588 42 H 3.350189 4.695392 7.061013 4.014749 5.210377 43 H 7.542363 8.249859 2.210084 8.887719 9.511563 44 H 5.392630 4.652174 8.082089 5.858537 5.164877 45 H 9.207295 9.450313 2.733276 10.574885 10.795533 46 H 7.330136 6.545269 2.659116 8.569902 7.894954 47 H 11.206146 11.074302 4.641329 12.567709 12.451931 48 H 9.742662 8.743362 4.614768 10.953861 10.057270 21 22 23 24 25 21 C 0.000000 22 C 6.791796 0.000000 23 C 4.761822 8.799868 0.000000 24 C 7.889395 2.532270 9.736558 0.000000 25 C 2.086656 7.655548 5.204164 8.115808 0.000000 26 C 8.910330 3.019369 11.032953 1.398951 9.209988 27 C 8.126161 3.764535 9.687916 1.398627 8.015423 28 C 9.991098 4.398995 12.128471 2.417413 10.087820 29 C 9.296124 4.943702 10.913629 2.418029 9.005835 30 C 10.170262 5.203056 12.078967 2.792510 9.998567 31 C 11.424425 6.606476 13.343535 4.219358 11.110313 32 H 4.767785 4.222067 4.827333 5.677455 5.908661 33 H 3.239150 3.779437 6.088761 4.654158 3.879737 34 H 2.642690 4.402536 5.188237 5.930479 4.126454 35 H 6.314975 4.844165 5.705757 4.822789 6.493058 36 H 5.973326 5.788572 4.299644 6.342496 6.424436 37 H 6.864194 4.693246 5.910860 5.330267 7.510005 38 H 3.744660 5.589242 5.043298 5.593900 3.222454 39 H 4.669880 7.182518 3.363345 7.317130 4.217519 40 H 4.587866 8.500837 2.156269 9.957270 5.816515 41 H 5.637242 9.353562 2.136790 9.739908 5.278673 42 H 1.077124 6.819224 4.894792 8.231537 3.143080 43 H 7.507710 1.076270 9.767088 2.938352 8.439242 44 H 3.127452 8.503211 5.729671 8.726132 1.077030 45 H 9.004902 2.721321 11.277822 2.156388 9.523230 46 H 7.544166 4.025677 8.785951 2.139167 7.330730 47 H 10.825607 5.057550 13.115275 3.397043 10.980243 48 H 9.665248 5.881908 11.063467 3.397907 9.161274 26 27 28 29 30 26 C 0.000000 27 C 2.408988 0.000000 28 C 1.381160 2.782120 0.000000 29 C 2.782630 1.382040 2.421263 0.000000 30 C 2.404964 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447037 2.447018 1.426848 32 H 6.799309 6.116881 8.060032 7.491165 8.366738 33 H 5.700635 4.999744 6.807935 6.231004 7.041088 34 H 6.923149 6.443447 8.159125 7.755294 8.530930 35 H 6.172988 4.573663 7.098169 5.754631 6.923038 36 H 7.651000 6.267322 8.691277 7.496069 8.627432 37 H 6.514762 5.462788 7.588507 6.702800 7.674184 38 H 6.891114 5.291615 7.754872 6.369190 7.531059 39 H 8.694471 6.920992 9.574819 7.991011 9.265963 40 H 11.121550 10.208030 12.351322 11.532261 12.544071 41 H 11.112979 9.385184 12.036519 10.454564 11.740999 42 H 9.187302 8.623099 10.347247 9.848358 10.652567 43 H 2.910389 4.307465 4.243372 5.305597 5.282738 44 H 9.823173 8.485861 10.599473 9.368158 10.394060 45 H 1.080690 3.393837 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861664 2.141374 3.387439 47 H 2.140403 3.862346 1.080240 3.399298 2.151742 48 H 3.862984 2.141722 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763465 0.000000 33 H 8.358827 3.320359 0.000000 34 H 9.900507 2.562839 1.772889 0.000000 35 H 8.158500 3.051445 4.241220 4.684661 0.000000 36 H 9.896393 2.503583 4.718163 4.514434 1.770871 37 H 8.971673 2.478913 4.893469 4.822173 1.768349 38 H 8.703077 4.021761 2.542150 3.481324 3.451791 39 H 10.411968 4.274986 4.487708 4.651900 3.447653 40 H 13.897057 4.515799 6.118427 4.701803 6.461072 41 H 12.878547 5.762680 6.552199 6.205020 5.489118 42 H 11.952886 4.685875 3.631620 2.541008 6.706847 43 H 6.615905 5.155727 4.595169 5.162641 5.902276 44 H 11.418244 6.842977 4.766748 5.174414 7.102125 45 H 4.570567 6.835323 5.862757 6.895466 6.658334 46 H 4.585396 5.543571 4.555934 5.982231 3.686221 47 H 2.667186 8.938085 7.672318 8.974581 8.124982 48 H 2.667295 8.013415 6.746889 8.315200 5.951655 36 37 38 39 40 36 H 0.000000 37 H 1.767855 0.000000 38 H 3.932944 4.791237 0.000000 39 H 3.055411 4.604953 2.384933 0.000000 40 H 4.984660 6.186096 5.967967 4.938621 0.000000 41 H 4.434157 6.199493 4.709862 2.494031 4.285749 42 H 6.208044 6.989205 4.556824 5.338030 4.230270 43 H 6.830517 5.666478 6.564283 8.234063 9.338788 44 H 7.101520 8.264560 3.739657 4.574168 6.584343 45 H 7.986001 6.764711 7.383988 9.193964 11.159226 46 H 5.410302 4.810087 4.430558 5.916716 9.453770 47 H 9.686139 8.518155 8.764822 10.624399 13.251016 48 H 7.716541 7.081065 6.490639 7.973201 11.870892 41 42 43 44 45 41 H 0.000000 42 H 6.128324 0.000000 43 H 10.392423 7.465731 0.000000 44 H 5.474013 4.155704 9.290534 0.000000 45 H 11.551931 9.162299 2.247651 10.213701 0.000000 46 H 8.373099 8.100764 4.775002 7.773733 4.281632 47 H 13.082179 11.136848 4.691911 11.499576 2.448975 48 H 10.396551 10.303025 6.323588 9.414915 4.943588 46 47 48 46 H 0.000000 47 H 4.941902 0.000000 48 H 2.474475 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621048 0.0603548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651138317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252944024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000004 0.000014 -0.000004 Rot= 1.000000 0.000005 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002199 -0.000003486 -0.000000587 2 9 0.000001875 -0.000003415 -0.000000218 3 9 0.000000442 -0.000000102 -0.000000702 4 8 0.000000700 -0.000000143 0.000001337 5 7 -0.000000346 -0.000001401 0.000003778 6 7 -0.000000705 -0.000000409 -0.000001769 7 7 -0.000000449 0.000000463 0.000004948 8 7 -0.000002534 -0.000003107 0.000005461 9 7 0.000000039 0.000005039 0.000000809 10 6 -0.000000810 0.000001450 -0.000000355 11 6 0.000000933 -0.000002570 -0.000003441 12 6 -0.000000924 -0.000003509 -0.000000176 13 6 0.000000457 -0.000001209 0.000002009 14 6 0.000000415 0.000001932 -0.000002741 15 6 -0.000000746 -0.000000546 -0.000002810 16 6 0.000001030 -0.000001663 -0.000003275 17 6 -0.000001034 0.000001256 -0.000001144 18 6 0.000002518 -0.000000323 -0.000000954 19 6 -0.000000497 -0.000001998 -0.000001287 20 6 0.000000795 0.000001735 -0.000000218 21 6 -0.000002214 -0.000000443 0.000002601 22 6 -0.000000489 -0.000001794 -0.000002531 23 6 -0.000000674 -0.000000580 0.000001020 24 6 -0.000000941 0.000000689 -0.000001173 25 6 0.000000238 -0.000001494 0.000005473 26 6 0.000000009 -0.000000226 -0.000000711 27 6 0.000000172 0.000002075 0.000001049 28 6 0.000000702 0.000001401 -0.000001365 29 6 -0.000000037 0.000003867 -0.000000940 30 6 -0.000000094 0.000002618 0.000000777 31 6 -0.000000908 0.000004292 -0.000000522 32 1 0.000000075 -0.000001248 -0.000002453 33 1 -0.000000068 -0.000001889 0.000001065 34 1 0.000000099 -0.000002174 0.000002261 35 1 0.000000598 0.000002174 -0.000002650 36 1 0.000000776 0.000001239 -0.000003279 37 1 0.000001125 0.000000560 -0.000004432 38 1 -0.000000461 0.000001724 0.000001968 39 1 -0.000000431 0.000002600 0.000000470 40 1 0.000000443 -0.000003046 -0.000001147 41 1 0.000000003 0.000002684 0.000000136 42 1 0.000000175 -0.000004425 0.000003200 43 1 0.000000326 -0.000003773 -0.000001483 44 1 -0.000001782 0.000000326 0.000006618 45 1 0.000000583 -0.000001543 -0.000001489 46 1 -0.000000183 0.000002967 -0.000000875 47 1 -0.000000048 0.000000470 -0.000000622 48 1 -0.000000350 0.000004954 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002519 RMS 0.000000569 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.29D-09 DEPred=-1.30D-09 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.11D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00255 0.00371 0.00599 0.00662 Eigenvalues --- 0.00792 0.00968 0.01375 0.01405 0.01601 Eigenvalues --- 0.01794 0.01849 0.01924 0.02107 0.02117 Eigenvalues --- 0.02179 0.02185 0.02190 0.02222 0.02225 Eigenvalues --- 0.02231 0.02242 0.02255 0.02260 0.02285 Eigenvalues --- 0.02293 0.02315 0.02319 0.02332 0.02416 Eigenvalues --- 0.02449 0.02527 0.02547 0.03138 0.03907 Eigenvalues --- 0.04281 0.04942 0.05144 0.05520 0.05581 Eigenvalues --- 0.05672 0.05748 0.05966 0.06028 0.06320 Eigenvalues --- 0.07439 0.07940 0.08424 0.09239 0.12873 Eigenvalues --- 0.15226 0.15456 0.15899 0.15974 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16018 0.16031 0.16066 0.16597 0.16969 Eigenvalues --- 0.17997 0.19158 0.19975 0.22017 0.22335 Eigenvalues --- 0.22684 0.22898 0.23471 0.23830 0.23965 Eigenvalues --- 0.24226 0.24543 0.24805 0.24953 0.25009 Eigenvalues --- 0.25069 0.25280 0.25679 0.25972 0.27661 Eigenvalues --- 0.27857 0.29384 0.29548 0.29997 0.30925 Eigenvalues --- 0.31730 0.32729 0.33357 0.34489 0.34946 Eigenvalues --- 0.34965 0.35016 0.35113 0.35272 0.35795 Eigenvalues --- 0.35926 0.35936 0.35953 0.36024 0.36065 Eigenvalues --- 0.36145 0.36305 0.36347 0.36489 0.36549 Eigenvalues --- 0.37952 0.41148 0.41467 0.42184 0.42900 Eigenvalues --- 0.43462 0.45082 0.45935 0.46301 0.47078 Eigenvalues --- 0.47358 0.47409 0.47953 0.48097 0.48309 Eigenvalues --- 0.48751 0.49542 0.49964 0.52313 0.52741 Eigenvalues --- 0.53390 0.53635 0.55628 0.57307 0.61035 Eigenvalues --- 0.64305 0.65535 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.81840717D-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= 1.12944167D-03 Quartic linear search produced a step of 0.01975. Iteration 1 RMS(Cart)= 0.00009903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29500 0.00000 0.00000 0.00001 0.00001 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55547 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49511 -0.00000 0.00000 -0.00000 -0.00000 2.49511 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88450 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62662 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63084 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62316 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86498 0.00000 -0.00000 -0.00000 -0.00000 1.86498 A3 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79150 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87195 -0.00000 -0.00000 -0.00001 -0.00001 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92961 0.00000 0.00000 0.00001 0.00001 1.92962 A12 1.92140 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91179 -0.00000 -0.00000 -0.00001 -0.00001 1.91178 A14 1.93107 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00001 -0.00001 1.94791 A17 1.85404 -0.00000 0.00000 -0.00000 -0.00000 1.85404 A18 1.92328 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88431 0.00000 0.00000 0.00001 0.00001 1.88432 A21 1.92862 0.00000 -0.00000 0.00001 0.00001 1.92863 A22 1.90191 -0.00000 -0.00000 -0.00000 -0.00000 1.90191 A23 1.88108 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89051 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95409 0.00000 0.00000 0.00001 0.00001 1.95409 A26 1.90707 0.00000 -0.00000 -0.00001 -0.00001 1.90707 A27 2.13861 -0.00000 0.00000 -0.00000 -0.00000 2.13861 A28 2.11083 0.00000 -0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11742 0.00000 0.00000 0.00001 0.00001 2.11743 A38 2.17899 -0.00000 -0.00000 -0.00001 -0.00001 2.17898 A39 2.07527 -0.00000 -0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11365 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14124 -0.00000 -0.00000 -0.00001 -0.00001 2.14123 A56 2.21571 0.00000 0.00000 0.00001 0.00001 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10773 -0.00000 -0.00000 -0.00001 -0.00001 2.10772 A59 2.25120 0.00000 -0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 -0.00000 -0.00000 2.13244 A63 2.12446 0.00000 -0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00401 0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15607 -0.00000 -0.00000 -0.00000 -0.00000 2.15607 A69 2.10851 -0.00000 -0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 -0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A82 2.09414 0.00000 -0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 A85 3.14195 0.00000 -0.00000 -0.00001 -0.00002 3.14193 D1 0.00560 0.00000 -0.00000 0.00001 0.00001 0.00560 D2 -3.13001 0.00000 -0.00000 0.00000 0.00000 -3.13001 D3 -0.00499 -0.00000 0.00000 -0.00001 -0.00001 -0.00500 D4 3.13731 0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88626 -0.00000 -0.00000 -0.00000 -0.00000 -2.88627 D6 -0.80934 -0.00000 -0.00000 -0.00000 -0.00000 -0.80934 D7 1.31347 0.00000 -0.00000 0.00001 0.00001 1.31348 D8 3.02650 -0.00000 0.00000 -0.00001 -0.00001 3.02649 D9 0.01472 -0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01228 -0.00000 -0.00000 -0.00004 -0.00004 -1.01232 D11 1.06301 -0.00000 -0.00000 -0.00004 -0.00004 1.06297 D12 3.13065 -0.00000 -0.00000 -0.00006 -0.00006 3.13059 D13 1.96948 0.00000 -0.00000 -0.00006 -0.00006 1.96941 D14 -2.23842 -0.00000 -0.00000 -0.00006 -0.00006 -2.23848 D15 -0.17078 -0.00000 -0.00000 -0.00007 -0.00008 -0.17086 D16 -0.02112 0.00000 -0.00000 0.00000 0.00000 -0.02112 D17 3.12654 0.00000 -0.00000 0.00001 0.00000 3.12654 D18 -3.01576 0.00000 -0.00000 0.00002 0.00002 -3.01575 D19 0.13189 0.00000 0.00000 0.00002 0.00002 0.13191 D20 -0.00450 -0.00000 0.00000 -0.00001 -0.00000 -0.00450 D21 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 -0.00000 -0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00399 D25 3.13226 0.00000 -0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 -0.00000 0.00000 -0.00000 -0.00000 0.01724 D27 -3.13074 -0.00000 0.00000 -0.00001 -0.00001 -3.13074 D28 -0.00812 0.00000 -0.00000 0.00001 0.00001 -0.00811 D29 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D30 -0.92195 -0.00000 -0.00000 -0.00002 -0.00002 -0.92197 D31 1.23185 -0.00000 -0.00000 -0.00003 -0.00003 1.23182 D32 -3.00168 -0.00000 -0.00000 -0.00003 -0.00003 -3.00171 D33 -2.98314 -0.00000 -0.00000 -0.00002 -0.00003 -2.98317 D34 -0.82935 -0.00000 -0.00000 -0.00003 -0.00003 -0.82938 D35 1.22030 -0.00000 -0.00000 -0.00003 -0.00003 1.22027 D36 1.17291 0.00000 -0.00000 -0.00003 -0.00003 1.17288 D37 -2.95648 -0.00000 -0.00000 -0.00003 -0.00003 -2.95651 D38 -0.90683 -0.00000 -0.00000 -0.00003 -0.00003 -0.90686 D39 1.28825 0.00000 0.00000 0.00001 0.00001 1.28826 D40 -0.79395 0.00000 0.00000 0.00001 0.00001 -0.79395 D41 -2.89794 0.00000 0.00000 0.00001 0.00001 -2.89792 D42 -2.94931 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25167 0.00000 0.00000 0.00000 0.00000 1.25167 D44 -0.85232 0.00000 0.00000 0.00001 0.00001 -0.85231 D45 -0.83367 -0.00000 0.00000 -0.00001 -0.00001 -0.83368 D46 -2.91587 -0.00000 0.00000 -0.00001 -0.00001 -2.91588 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03882 -0.00000 0.00000 -0.00002 -0.00002 -3.03884 D49 0.10293 -0.00000 0.00000 -0.00002 -0.00001 0.10291 D50 1.18514 -0.00000 0.00000 -0.00001 -0.00001 1.18513 D51 -1.95630 0.00000 0.00000 -0.00000 -0.00000 -1.95630 D52 -0.93618 -0.00000 0.00000 -0.00001 -0.00001 -0.93619 D53 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 D54 1.12686 0.00000 0.00000 0.00001 0.00001 1.12687 D55 -0.97234 -0.00000 -0.00000 0.00000 0.00000 -0.97233 D56 -3.06683 -0.00000 -0.00000 0.00000 0.00000 -3.06683 D57 -1.04099 0.00000 0.00000 0.00002 0.00002 -1.04097 D58 -3.14018 0.00000 0.00000 0.00001 0.00001 -3.14017 D59 1.04851 0.00000 0.00000 0.00001 0.00001 1.04852 D60 -3.11262 -0.00000 0.00000 0.00001 0.00001 -3.11261 D61 1.07137 -0.00000 0.00000 0.00000 0.00000 1.07137 D62 -1.02313 -0.00000 0.00000 0.00000 0.00000 -1.02312 D63 1.84646 -0.00000 -0.00000 -0.00006 -0.00006 1.84640 D64 -1.28846 -0.00000 -0.00000 -0.00006 -0.00006 -1.28853 D65 -2.27428 -0.00000 -0.00000 -0.00007 -0.00007 -2.27435 D66 0.87398 -0.00000 -0.00000 -0.00007 -0.00007 0.87391 D67 -0.18484 0.00000 -0.00000 -0.00006 -0.00006 -0.18490 D68 2.96342 0.00000 -0.00000 -0.00006 -0.00006 2.96335 D69 0.00581 0.00000 0.00000 0.00002 0.00002 0.00583 D70 3.13904 0.00000 0.00000 0.00001 0.00001 3.13905 D71 -3.13593 -0.00000 0.00000 0.00001 0.00001 -3.13592 D72 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D73 -3.14088 -0.00000 -0.00000 -0.00001 -0.00001 -3.14088 D74 0.00730 -0.00000 -0.00000 -0.00001 -0.00001 0.00729 D75 0.00086 0.00000 -0.00000 -0.00000 -0.00000 0.00086 D76 -3.13415 0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D77 3.13594 0.00000 -0.00000 -0.00001 -0.00001 3.13593 D78 -0.00273 0.00000 -0.00000 -0.00001 -0.00001 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 -0.00000 0.00000 0.00000 -3.13608 D81 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D82 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D84 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00369 0.00000 -0.00000 0.00001 0.00000 0.00370 D86 -3.13868 -0.00000 -0.00000 -0.00002 -0.00002 -3.13870 D87 -3.14052 0.00000 -0.00000 0.00001 0.00001 -3.14051 D88 0.00029 -0.00000 -0.00000 -0.00001 -0.00001 0.00028 D89 -3.06200 0.00000 0.00000 -0.00004 -0.00004 -3.06204 D90 0.07936 -0.00000 0.00000 -0.00005 -0.00004 0.07932 D91 0.08231 -0.00000 0.00000 -0.00005 -0.00004 0.08227 D92 -3.05951 -0.00000 0.00000 -0.00005 -0.00005 -3.05956 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00060 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00277 D96 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 -0.00000 0.00000 0.00000 3.13376 D112 -0.00465 -0.00000 -0.00000 0.00000 0.00000 -0.00464 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-3.036475D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568432 2.601287 2 9 0 -3.556854 -0.948619 1.732513 3 9 0 -6.924166 -0.956247 -1.508466 4 8 0 -0.782464 0.317878 -1.213063 5 7 0 -2.185538 1.986125 0.811790 6 7 0 1.563814 -1.043251 0.235916 7 7 0 -1.977226 2.728108 -0.296785 8 7 0 -3.799979 3.456500 0.806422 9 7 0 8.661272 0.770437 -1.745182 10 6 0 -1.503149 -0.183669 -0.114884 11 6 0 -0.863787 -1.545495 0.272725 12 6 0 -1.377454 0.813514 1.056469 13 6 0 -2.968401 -0.395095 -0.486718 14 6 0 -0.773876 -2.473124 -0.935650 15 6 0 0.492092 -1.363898 0.888193 16 6 0 -3.929428 -0.769888 0.444895 17 6 0 -3.407398 -0.218029 -1.795956 18 6 0 2.656647 -0.934445 1.064361 19 6 0 -5.260757 -0.965003 0.137124 20 6 0 -4.734526 -0.403564 -2.158126 21 6 0 -3.281045 2.423689 1.445480 22 6 0 2.397083 -1.182576 2.384942 23 6 0 -5.637960 -0.774193 -1.180025 24 6 0 3.953448 -0.572925 0.482723 25 6 0 -2.970416 3.596954 -0.251895 26 6 0 5.120794 -0.537331 1.252853 27 6 0 4.031262 -0.254720 -0.877000 28 6 0 6.331900 -0.191489 0.686091 29 6 0 5.237766 0.091780 -1.455205 30 6 0 6.396829 0.125674 -0.674843 31 6 0 7.646067 0.481553 -1.265309 32 1 0 -1.518432 -1.986324 1.025268 33 1 0 -0.334431 1.113627 1.139850 34 1 0 -1.701190 0.378200 1.996728 35 1 0 -0.098806 -2.050038 -1.675091 36 1 0 -1.754752 -2.608235 -1.388305 37 1 0 -0.394647 -3.447270 -0.632367 38 1 0 -1.022531 1.255020 -1.303315 39 1 0 -2.679143 0.066366 -2.540523 40 1 0 -5.972104 -1.251206 0.896101 41 1 0 -5.068051 -0.265328 -3.175556 42 1 0 -3.649139 1.970935 2.350863 43 1 0 3.071656 -1.160816 3.223295 44 1 0 -3.091820 4.355854 -1.006431 45 1 0 5.088246 -0.786795 2.303851 46 1 0 3.129431 -0.282629 -1.469908 47 1 0 7.228751 -0.167708 1.287765 48 1 0 5.289385 0.336944 -2.506120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431889 0.000000 3 F 8.722107 4.673627 0.000000 4 O 4.520998 4.240009 6.279423 0.000000 5 N 4.941965 3.367635 6.041170 2.975180 0.000000 6 N 2.557708 5.335728 8.665808 3.075261 4.854523 7 N 5.853849 4.486825 6.286084 2.841871 1.350138 8 N 7.008915 4.507974 5.881461 4.799444 2.183678 9 N 9.329279 12.819210 15.682581 9.469536 11.210232 10 C 3.787826 2.866309 5.650342 1.406035 2.456092 11 C 2.830142 3.120874 6.344135 2.384605 3.809195 12 C 3.544480 2.883043 6.362151 2.398009 1.444952 13 C 4.969812 2.361705 4.123947 2.411271 2.822979 14 C 3.954014 4.145863 6.360432 2.804768 4.993120 15 C 1.743645 4.156838 7.804552 2.977942 4.289312 16 C 5.209073 1.352300 3.580336 3.719602 3.281977 17 C 6.196661 3.606410 3.604895 2.741759 3.626511 18 C 2.533756 6.249338 9.920277 4.310738 5.660414 19 C 6.519265 2.334271 2.339865 4.850144 4.315241 20 C 7.350510 4.101350 2.349902 4.127035 4.585669 21 C 5.786097 3.395721 5.781184 4.212505 1.339089 22 C 1.710648 5.994145 10.104233 5.030559 5.789291 23 C 7.460998 3.583895 1.339904 4.976902 4.848289 24 C 3.971890 7.622844 11.065001 5.108628 6.659142 25 C 6.973046 4.994399 6.159768 4.057501 2.083801 26 C 4.693860 8.700622 12.364523 6.454500 7.742407 27 C 4.962491 8.054226 10.996012 4.859296 6.820704 28 C 6.064785 9.972749 13.458240 7.381085 8.792301 29 C 6.276924 9.412190 12.207120 6.029338 7.989572 30 C 6.749109 10.296858 13.390832 7.202005 8.906649 31 C 8.172083 11.684938 14.643021 8.430282 10.160637 32 H 2.789244 2.394200 6.058286 3.295622 4.033728 33 H 3.239382 3.871450 7.397470 2.523916 2.072553 34 H 3.183845 2.296464 6.430132 3.339229 2.055260 35 H 4.385285 4.978251 6.914454 2.507565 5.179734 36 H 4.821297 3.967543 5.428291 3.088396 5.112156 37 H 3.909537 4.672844 7.043249 3.829354 5.900396 38 H 5.132312 4.527148 6.305639 0.971603 2.522057 39 H 6.390066 4.478774 4.486769 2.328691 3.894500 40 H 6.937053 2.573824 2.602953 5.817470 4.982519 41 H 8.298022 5.180709 2.588768 4.749502 5.410809 42 H 5.647564 2.985745 5.847103 4.863331 2.123935 43 H 2.442976 6.797397 11.061097 6.059872 6.584579 44 H 7.926606 5.987947 6.569424 4.656294 3.121360 45 H 4.423403 8.665470 12.603988 6.932115 7.926113 46 H 4.890320 7.443484 10.076212 3.966043 6.213074 47 H 6.762491 10.822980 14.448036 8.406515 9.669250 48 H 7.097248 9.893161 12.322276 6.208036 8.342830 6 7 8 9 10 6 N 0.000000 7 N 5.200566 0.000000 8 N 7.024493 2.251676 0.000000 9 N 7.588685 10.913661 13.000323 0.000000 10 C 3.204404 2.955721 4.401711 10.338455 0.000000 11 C 2.479284 4.452840 5.824604 10.008109 1.553575 12 C 3.573785 2.420061 3.593957 10.422434 1.543451 13 C 4.635005 3.282210 4.147109 11.755488 1.526409 14 C 2.980251 5.376711 6.881319 10.009897 2.539114 15 C 1.294939 4.924046 6.454828 8.844521 2.525884 16 C 5.504008 4.073961 4.243797 12.872248 2.558092 17 C 5.433456 3.601754 4.519807 12.109188 2.540345 18 C 1.375662 6.061337 7.812487 6.845121 4.388415 19 C 6.825734 4.960738 4.704415 14.155484 3.846246 20 C 6.768288 4.568880 4.956008 13.453483 3.829490 21 C 6.079093 2.197294 1.320753 12.471267 3.520506 22 C 2.309126 6.451333 7.900400 7.753209 4.739067 23 C 7.344578 5.142684 5.022241 14.393517 4.310442 24 C 2.447952 6.832082 8.743950 5.378828 5.503008 25 C 6.506051 1.320353 1.352012 12.062971 4.057678 26 C 3.733929 7.965323 9.784180 4.820109 6.772917 27 C 2.819338 6.733190 8.828102 4.820963 5.587090 28 C 4.864443 8.861810 10.769275 3.501766 7.875889 29 C 4.200727 7.768415 9.905409 3.502151 6.878391 30 C 5.055088 8.777266 10.828824 2.586319 7.925838 31 C 6.447675 9.929392 12.006429 1.159471 9.245223 32 H 3.318539 4.917743 5.905734 10.904196 2.133013 33 H 3.012068 2.714636 4.196457 9.453246 2.150171 34 H 3.972559 3.295219 3.911224 11.024353 2.194042 35 H 2.725780 5.315907 7.083681 9.203204 2.808872 36 H 4.012499 5.451373 6.766150 10.956110 2.750168 37 H 3.220061 6.383766 7.831248 10.051720 3.485349 38 H 3.786880 2.023496 4.124526 9.705984 1.926963 39 H 5.190621 3.551327 4.894009 11.390052 2.707251 40 H 7.567638 5.763416 5.185428 15.006636 4.704602 41 H 7.498329 5.176986 5.596084 13.842438 4.699246 42 H 6.382256 3.221590 2.148244 13.029390 3.915035 43 H 3.348409 7.280516 8.624398 7.723944 5.746921 44 H 7.236621 2.096538 2.144006 12.310002 4.891421 45 H 4.094355 8.308956 9.962348 5.620156 7.047023 46 H 2.437117 6.043071 8.196309 5.637907 4.827699 47 H 5.827905 9.779906 11.618926 3.482958 8.843854 48 H 4.827379 7.962567 10.164699 3.483757 7.219943 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526024 3.890352 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166917 3.064924 1.389944 3.842451 4.483213 17 C 3.537170 3.649807 1.392184 3.572257 4.870698 18 C 3.659717 4.396521 5.859856 4.258646 2.213767 19 C 4.437196 4.369024 2.443127 4.853595 5.815368 20 C 4.711228 4.804669 2.431641 4.632956 6.125344 21 C 4.793006 2.523420 3.431716 5.994535 5.375216 22 C 3.902107 4.471727 6.136365 4.769363 2.429429 23 C 5.049567 5.067015 2.784050 5.158043 6.496370 24 C 4.918916 5.538042 6.991668 5.288679 3.573657 25 C 5.581926 3.463651 3.998950 6.491391 6.156201 26 C 6.147540 6.640073 8.275350 6.579055 4.716044 27 C 5.191288 5.842400 7.011940 5.292835 4.107542 28 C 7.333629 7.783402 9.376169 7.637274 5.959760 29 C 6.549455 7.112703 8.277450 6.556562 5.489256 30 C 7.510475 7.994376 9.381584 7.631565 6.287116 31 C 8.882122 9.323346 10.679028 8.929402 7.695623 32 H 1.090509 2.803560 2.630688 2.153262 2.109126 33 H 2.846587 1.088539 3.443801 4.167205 2.623853 34 H 2.715517 1.085536 2.893321 4.193900 3.012348 35 H 2.152614 4.158881 3.519324 1.086965 2.718524 36 H 2.163852 4.222280 2.680259 1.088701 3.432073 37 H 2.157784 4.687469 3.995147 1.088465 2.727425 38 H 3.217450 2.426825 2.678828 3.754472 3.735709 39 H 3.715909 3.897561 2.124790 3.557340 4.884514 40 H 5.154620 5.039801 3.415750 5.645350 6.465183 41 H 5.586171 5.717906 3.413974 5.322733 6.973959 42 H 4.943898 2.859306 3.756776 6.230407 5.514555 43 H 4.933716 5.328010 7.129713 5.814387 3.485412 44 H 6.436326 4.443285 4.780884 7.211991 7.010677 45 H 6.334650 6.776594 8.535236 6.906703 4.843734 46 H 4.536231 5.281678 6.177610 4.507716 3.699370 47 H 8.271503 8.665048 10.352893 8.619776 6.853692 48 H 7.009072 7.574028 8.532579 6.864837 6.117863 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617190 6.742945 0.000000 19 C 1.380301 2.780236 7.971574 0.000000 20 C 2.749200 1.388113 8.080576 2.420807 0.000000 21 C 3.408886 4.183485 6.832166 4.136942 4.805408 22 C 6.630146 7.218190 1.368531 7.983893 8.491536 23 C 2.357852 2.379936 8.594385 1.383319 1.382115 24 C 7.885426 7.713649 1.466523 9.229016 9.082051 25 C 4.524878 4.138741 7.343701 5.119419 4.769690 26 C 9.089191 9.062409 2.503048 10.450089 10.429765 27 C 8.086123 7.495298 2.473959 9.374144 8.860162 28 C 10.280446 10.050632 3.768628 11.631397 11.428051 29 C 9.401611 8.657422 3.750137 10.671049 10.009299 30 C 10.425326 9.874102 4.258832 11.736618 11.242210 31 C 11.767879 11.088286 5.685659 13.063133 12.444261 32 H 2.762146 3.828102 4.305724 3.979560 4.793996 33 H 4.117596 4.453695 3.625858 5.440115 5.704328 34 H 2.948106 4.201320 4.645761 4.234718 5.203373 35 H 4.561446 3.783866 4.042483 5.577380 4.943086 36 H 3.386644 2.934366 5.317667 4.161636 3.785797 37 H 4.563283 4.567123 4.301578 5.516593 5.516035 38 H 3.950511 2.846078 4.892443 4.996591 4.154577 39 H 3.342941 1.079637 6.516707 3.859825 2.142816 40 H 2.146574 3.859060 8.636202 1.078876 3.402705 41 H 3.828670 2.159468 8.837170 3.391243 1.079588 42 H 3.350132 4.695329 7.061109 4.014684 5.210306 43 H 7.542381 8.249841 2.210084 8.887739 9.511551 44 H 5.392695 4.652241 8.082099 5.858628 5.164972 45 H 9.207304 9.450285 2.733278 10.574892 10.795506 46 H 7.330169 6.545274 2.659118 8.569915 7.894941 47 H 11.206159 11.074273 4.641328 12.567715 12.451899 48 H 9.742694 8.743361 4.614767 10.953872 10.057249 21 22 23 24 25 21 C 0.000000 22 C 6.791823 0.000000 23 C 4.761804 8.799869 0.000000 24 C 7.889517 2.532268 9.736547 0.000000 25 C 2.086654 7.655511 5.204242 8.115876 0.000000 26 C 8.910423 3.019366 11.032941 1.398951 9.210008 27 C 8.126353 3.764535 9.687906 1.398626 8.015587 28 C 9.991223 4.398992 12.128458 2.417414 10.087874 29 C 9.296338 4.943702 10.913618 2.418030 9.006022 30 C 10.170442 5.203054 12.078954 2.792510 9.998697 31 C 11.424624 6.606473 13.343521 4.219357 11.110465 32 H 4.767767 4.222083 4.827328 5.677457 5.908671 33 H 3.239167 3.779414 6.088769 4.654264 3.879727 34 H 2.642695 4.402565 5.188249 5.930580 4.126453 35 H 6.314969 4.844154 5.705707 4.822736 6.493084 36 H 5.973287 5.788578 4.299581 6.342458 6.424456 37 H 6.864175 4.693266 5.910804 5.330217 7.510022 38 H 3.744669 5.589175 5.043321 5.593896 3.222482 39 H 4.669848 7.182488 3.363346 7.317101 4.217548 40 H 4.587861 8.500861 2.156268 9.957285 5.816586 41 H 5.637214 9.353540 2.136793 9.739870 5.278739 42 H 1.077124 6.819281 4.894722 8.231676 3.143079 43 H 7.507736 1.076270 9.767094 2.938351 8.439191 44 H 3.127449 8.503157 5.729777 8.726181 1.077030 45 H 9.004945 2.721319 11.277812 2.156389 9.523189 46 H 7.544391 4.025681 8.785944 2.139168 7.330951 47 H 10.825711 5.057546 13.115261 3.397043 10.980266 48 H 9.665501 5.881908 11.063455 3.397907 9.161523 26 27 28 29 30 26 C 0.000000 27 C 2.408988 0.000000 28 C 1.381160 2.782120 0.000000 29 C 2.782632 1.382040 2.421265 0.000000 30 C 2.404964 2.404470 1.398911 1.397691 0.000000 31 C 3.708944 3.709407 2.447036 2.447018 1.426848 32 H 6.799316 6.116876 8.060036 7.491159 8.366736 33 H 5.700694 4.999933 6.808025 6.231200 7.041238 34 H 6.923223 6.443594 8.159219 7.755449 8.531060 35 H 6.172954 4.573574 7.098125 5.754541 6.922969 36 H 7.650980 6.267250 8.691244 7.495990 8.627373 37 H 6.514744 5.462681 7.588470 6.702687 7.674105 38 H 6.891078 5.291680 7.754856 6.369263 7.531089 39 H 8.694433 6.920978 9.574781 7.990995 9.265935 40 H 11.121568 10.208046 12.351341 11.532278 12.544089 41 H 11.112936 9.385146 12.036472 10.454520 11.740951 42 H 9.187424 8.623294 10.347400 9.848576 10.652763 43 H 2.910386 4.307467 4.243370 5.305600 5.282738 44 H 9.823169 8.486014 10.599503 9.368336 10.394173 45 H 1.080689 3.393837 2.125608 3.863257 3.378995 46 H 3.382872 1.079638 3.861664 2.141372 3.387437 47 H 2.140402 3.862345 1.080239 3.399300 2.151743 48 H 3.862985 2.141722 3.399455 1.080367 2.150498 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358987 3.320345 0.000000 34 H 9.900645 2.562833 1.772886 0.000000 35 H 8.158427 3.051448 4.241249 4.684680 0.000000 36 H 9.896328 2.503588 4.718171 4.514433 1.770872 37 H 8.971585 2.478912 4.893482 4.822179 1.768348 38 H 8.703119 4.021756 2.542150 3.481332 3.451795 39 H 10.411940 4.275003 4.487714 4.651911 3.447647 40 H 13.897076 4.515781 6.118431 4.701813 6.461021 41 H 12.878496 5.762686 6.552206 6.205030 5.489078 42 H 11.953102 4.685832 3.631641 2.541008 6.706817 43 H 6.615904 5.155744 4.595135 5.162664 5.902266 44 H 11.418382 6.842995 4.766734 5.174413 7.102161 45 H 4.570564 6.835337 5.862758 6.895504 6.658324 46 H 4.585393 5.543564 4.556172 5.982404 3.686103 47 H 2.667186 8.938091 7.672380 8.974658 8.124948 48 H 2.667297 8.013404 6.747121 8.315376 5.951546 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932952 4.791236 0.000000 39 H 3.055421 4.604956 2.384941 0.000000 40 H 4.984586 6.186028 5.967987 4.938621 0.000000 41 H 4.434121 6.199458 4.709881 2.494027 4.285751 42 H 6.207969 6.989158 4.556821 5.337971 4.230212 43 H 6.830527 5.666503 6.564208 8.234031 9.338822 44 H 7.101557 8.264588 3.739688 4.574216 6.584435 45 H 7.986005 6.764733 7.383918 9.193920 11.159246 46 H 5.410208 4.809943 4.430678 5.916717 9.453786 47 H 9.686116 8.518135 8.764788 10.624356 13.251035 48 H 7.716441 7.080921 6.490754 7.973195 11.870908 41 42 43 44 45 41 H 0.000000 42 H 6.128253 0.000000 43 H 10.392402 7.465795 0.000000 44 H 5.474113 4.155703 9.290461 0.000000 45 H 11.551891 9.162379 2.247644 10.213632 0.000000 46 H 8.373067 8.100978 4.775008 7.773950 4.281634 47 H 13.082129 11.136986 4.691906 11.499571 2.448971 48 H 10.396507 10.303273 6.323592 9.415163 4.943589 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474471 4.290615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899108 0.0621041 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7622730208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7224536257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1276 777. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003316 -0.000001900 2 9 0.000000779 -0.000003883 -0.000000372 3 9 0.000000044 -0.000000141 -0.000000882 4 8 -0.000001009 0.000002874 0.000000824 5 7 -0.000001057 -0.000001723 0.000002902 6 7 0.000000129 -0.000000037 -0.000000904 7 7 -0.000000025 0.000000339 0.000003399 8 7 -0.000001026 -0.000003082 0.000005764 9 7 -0.000000488 0.000004343 0.000000743 10 6 -0.000001304 -0.000000660 0.000000432 11 6 0.000000824 -0.000001493 -0.000002322 12 6 -0.000000325 -0.000002867 0.000000895 13 6 0.000000593 0.000000169 0.000000105 14 6 0.000000585 0.000001488 -0.000002523 15 6 0.000000575 -0.000001181 -0.000002142 16 6 0.000000896 -0.000001162 -0.000001615 17 6 -0.000000256 0.000001406 -0.000000048 18 6 0.000001284 -0.000000373 -0.000001184 19 6 -0.000000800 -0.000002104 -0.000001201 20 6 0.000000362 0.000001573 -0.000000028 21 6 -0.000001306 -0.000002460 0.000003491 22 6 0.000000196 -0.000002516 -0.000001925 23 6 0.000000387 -0.000000337 0.000000499 24 6 -0.000000273 0.000000444 -0.000001271 25 6 -0.000000565 -0.000001612 0.000004925 26 6 -0.000000007 0.000000078 -0.000001267 27 6 -0.000000223 0.000002326 0.000000438 28 6 -0.000000028 0.000001028 -0.000001192 29 6 0.000000311 0.000003618 -0.000000036 30 6 -0.000000067 0.000002235 0.000000109 31 6 0.000000033 0.000005664 -0.000000413 32 1 0.000000500 -0.000001736 -0.000002286 33 1 -0.000000282 -0.000001562 0.000000874 34 1 0.000000137 -0.000002995 0.000001300 35 1 0.000000445 0.000002297 -0.000002538 36 1 0.000000558 0.000001186 -0.000003362 37 1 0.000001108 0.000000655 -0.000004506 38 1 0.000000129 0.000001550 0.000001857 39 1 -0.000000252 0.000002449 0.000000347 40 1 0.000000625 -0.000003047 -0.000001079 41 1 -0.000000279 0.000002675 0.000000286 42 1 -0.000000558 -0.000004142 0.000003295 43 1 0.000000493 -0.000003408 -0.000001661 44 1 -0.000001620 0.000000433 0.000006389 45 1 0.000000357 -0.000001554 -0.000001210 46 1 -0.000000234 0.000002988 -0.000000529 47 1 0.000000154 0.000000530 -0.000000743 48 1 -0.000000261 0.000005044 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000001919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002043 RMS 0.000000350 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 19 20 DE= -2.94D-10 DEPred=-3.04D-10 R= 9.67D-01 Trust test= 9.67D-01 RLast= 2.58D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00265 0.00346 0.00506 0.00623 Eigenvalues --- 0.00779 0.00971 0.01376 0.01413 0.01598 Eigenvalues --- 0.01816 0.01847 0.01924 0.02110 0.02117 Eigenvalues --- 0.02179 0.02186 0.02200 0.02222 0.02225 Eigenvalues --- 0.02230 0.02244 0.02255 0.02260 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02418 Eigenvalues --- 0.02451 0.02530 0.02556 0.03188 0.03972 Eigenvalues --- 0.04467 0.04942 0.05152 0.05554 0.05648 Eigenvalues --- 0.05740 0.05784 0.05949 0.06233 0.06434 Eigenvalues --- 0.07606 0.08191 0.08367 0.09222 0.12638 Eigenvalues --- 0.15273 0.15395 0.15943 0.15974 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16021 0.16031 0.16076 0.16647 0.17028 Eigenvalues --- 0.17921 0.19169 0.19947 0.21999 0.22208 Eigenvalues --- 0.22675 0.22920 0.23420 0.23869 0.24165 Eigenvalues --- 0.24306 0.24561 0.24844 0.24963 0.25037 Eigenvalues --- 0.25089 0.25611 0.25857 0.25932 0.27623 Eigenvalues --- 0.28187 0.29468 0.29515 0.30196 0.31586 Eigenvalues --- 0.32765 0.33301 0.33518 0.34565 0.34946 Eigenvalues --- 0.34974 0.35017 0.35128 0.35278 0.35823 Eigenvalues --- 0.35931 0.35938 0.35951 0.36024 0.36066 Eigenvalues --- 0.36149 0.36292 0.36350 0.36492 0.36574 Eigenvalues --- 0.37574 0.41411 0.42150 0.42638 0.42902 Eigenvalues --- 0.43477 0.44999 0.45957 0.46015 0.47091 Eigenvalues --- 0.47217 0.47413 0.47936 0.48137 0.48327 Eigenvalues --- 0.48751 0.49518 0.49920 0.51993 0.52609 Eigenvalues --- 0.53347 0.53675 0.55634 0.57355 0.61309 Eigenvalues --- 0.63992 0.65539 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.04207598D-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= 1.23911089D-03 Quartic linear search produced a step of -0.07444. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49511 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 -0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86498 0.00000 0.00000 0.00001 0.00001 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 -0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 -0.00001 -0.00001 1.89710 A11 1.92962 0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 -0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 -0.00000 0.00000 0.00000 1.93856 A16 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85404 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 -0.00000 -0.00001 1.92863 A22 1.90191 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00001 -0.00001 1.89050 A25 1.95409 0.00000 -0.00000 0.00001 0.00001 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13861 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 -0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 -0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 -0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 -0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 -0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 -0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 -0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 -0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A63 2.12446 0.00000 -0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 0.00000 0.00000 2.12309 A68 2.15607 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 -0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 -0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 -0.00000 0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.014207D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568450 2.601293 2 9 0 -3.556841 -0.948606 1.732523 3 9 0 -6.924166 -0.956240 -1.508443 4 8 0 -0.782461 0.317876 -1.213062 5 7 0 -2.185525 1.986129 0.811777 6 7 0 1.563812 -1.043259 0.235924 7 7 0 -1.977200 2.728108 -0.296799 8 7 0 -3.799994 3.456471 0.806361 9 7 0 8.661261 0.770465 -1.745178 10 6 0 -1.503145 -0.183668 -0.114881 11 6 0 -0.863789 -1.545499 0.272731 12 6 0 -1.377439 0.813521 1.056464 13 6 0 -2.968398 -0.395087 -0.486710 14 6 0 -0.773882 -2.473130 -0.935642 15 6 0 0.492091 -1.363909 0.888199 16 6 0 -3.929421 -0.769876 0.444906 17 6 0 -3.407399 -0.218024 -1.795948 18 6 0 2.656647 -0.934457 1.064367 19 6 0 -5.260753 -0.964992 0.137141 20 6 0 -4.734529 -0.403558 -2.158112 21 6 0 -3.281056 2.423675 1.445438 22 6 0 2.397085 -1.182598 2.384947 23 6 0 -5.637960 -0.774185 -1.180006 24 6 0 3.953445 -0.572930 0.482729 25 6 0 -2.970410 3.596931 -0.251939 26 6 0 5.120801 -0.537375 1.252846 27 6 0 4.031247 -0.254675 -0.876982 28 6 0 6.331904 -0.191523 0.686083 29 6 0 5.237747 0.091836 -1.455189 30 6 0 6.396820 0.125691 -0.674840 31 6 0 7.646054 0.481582 -1.265306 32 1 0 -1.518438 -1.986323 1.025273 33 1 0 -0.334416 1.113637 1.139825 34 1 0 -1.701162 0.378219 1.996734 35 1 0 -0.098807 -2.050050 -1.675082 36 1 0 -1.754758 -2.608236 -1.388300 37 1 0 -0.394660 -3.447278 -0.632356 38 1 0 -1.022510 1.255023 -1.303308 39 1 0 -2.679146 0.066366 -2.540519 40 1 0 -5.972096 -1.251193 0.896122 41 1 0 -5.068057 -0.265325 -3.175541 42 1 0 -3.649160 1.970921 2.350816 43 1 0 3.071658 -1.160844 3.223300 44 1 0 -3.091811 4.355825 -1.006483 45 1 0 5.088263 -0.786881 2.303835 46 1 0 3.129409 -0.282553 -1.469881 47 1 0 7.228762 -0.167774 1.287747 48 1 0 5.289357 0.337040 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431881 0.000000 3 F 8.722102 4.673628 0.000000 4 O 4.521009 4.240004 6.279423 0.000000 5 N 4.941980 3.367633 6.041165 2.975169 0.000000 6 N 2.557707 5.335715 8.665804 3.075263 4.854516 7 N 5.853860 4.486830 6.286094 2.841858 1.350138 8 N 7.008935 4.507949 5.881393 4.799412 2.183677 9 N 9.329280 12.819190 15.682572 9.469523 11.210201 10 C 3.787834 2.866304 5.650341 1.406035 2.456086 11 C 2.830145 3.120866 6.344129 2.384609 3.809193 12 C 3.544493 2.883044 6.362152 2.398002 1.444951 13 C 4.969816 2.361704 4.123946 2.411270 2.822968 14 C 3.954012 4.145859 6.360428 2.804772 4.993115 15 C 1.743645 4.156827 7.804547 2.977950 4.289315 16 C 5.209071 1.352301 3.580335 3.719600 3.281971 17 C 6.196666 3.606410 3.604895 2.741759 3.626500 18 C 2.533756 6.249326 9.920273 4.310741 5.660411 19 C 6.519260 2.334272 2.339865 4.850144 4.315238 20 C 7.350511 4.101349 2.349902 4.127035 4.585658 21 C 5.786117 3.395696 5.781132 4.212480 1.339089 22 C 1.710648 5.994135 10.104229 5.030567 5.789301 23 C 7.460995 3.583895 1.339903 4.976902 4.848282 24 C 3.971890 7.622829 11.064995 5.108625 6.659129 25 C 6.973060 4.994387 6.159737 4.057472 2.083800 26 C 4.693863 8.700613 12.364521 6.454507 7.742416 27 C 4.962489 8.054201 10.996000 4.859275 6.820657 28 C 6.064788 9.972738 13.458236 7.381086 8.792301 29 C 6.276922 9.412164 12.207106 6.029314 7.989521 30 C 6.749110 10.296839 13.390823 7.201993 8.906622 31 C 8.172085 11.684917 14.643011 8.430267 10.160605 32 H 2.789248 2.394191 6.058274 3.295624 4.033728 33 H 3.239414 3.871455 7.397467 2.523897 2.072550 34 H 3.183847 2.296480 6.430149 3.339228 2.055262 35 H 4.385281 4.978248 6.914457 2.507571 5.179729 36 H 4.821298 3.967545 5.428287 3.088397 5.112151 37 H 3.909533 4.672837 7.043241 3.829359 5.900392 38 H 5.132316 4.527150 6.305657 0.971603 2.522043 39 H 6.390075 4.478773 4.486769 2.328693 3.894489 40 H 6.937044 2.573826 2.602954 5.817469 4.982519 41 H 8.298024 5.180708 2.588768 4.749503 5.410798 42 H 5.647586 2.985707 5.847035 4.863307 2.123936 43 H 2.442975 6.797387 11.061092 6.059881 6.584592 44 H 7.926621 5.987937 6.569394 4.656265 3.121359 45 H 4.423407 8.665470 12.603991 6.932132 7.926147 46 H 4.890316 7.443451 10.076195 3.966006 6.213003 47 H 6.762495 10.822974 14.448035 8.406521 9.669262 48 H 7.097246 9.893129 12.322257 6.208001 8.342759 6 7 8 9 10 6 N 0.000000 7 N 5.200554 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588685 10.913616 13.000301 0.000000 10 C 3.204401 2.955717 4.401683 10.338442 0.000000 11 C 2.479283 4.452838 5.824583 10.008108 1.553577 12 C 3.573776 2.420058 3.593954 10.422406 1.543450 13 C 4.635002 3.282208 4.147058 11.755476 1.526408 14 C 2.980253 5.376706 6.881286 10.009904 2.539116 15 C 1.294939 4.924045 6.454824 8.844522 2.525887 16 C 5.504000 4.073965 4.243750 12.872234 2.558089 17 C 5.433457 3.601751 4.519741 12.109180 2.540345 18 C 1.375662 6.061328 7.812492 6.845121 4.388415 19 C 6.825728 4.960747 4.704361 14.155472 3.846244 20 C 6.768288 4.568881 4.955933 13.453476 3.829489 21 C 6.079086 2.197296 1.320752 12.471249 3.520483 22 C 2.309125 6.451337 7.900423 7.753211 4.739071 23 C 7.344574 5.142691 5.022173 14.393508 4.310440 24 C 2.447952 6.832061 8.743947 5.378830 5.503002 25 C 6.506038 1.320353 1.352013 12.062936 4.057657 26 C 3.733928 7.965325 9.784208 4.820109 6.772920 27 C 2.819337 6.733130 8.828056 4.820965 5.587069 28 C 4.864442 8.861801 10.769293 3.501765 7.875887 29 C 4.200727 7.768350 9.905359 3.502153 6.878369 30 C 5.055087 8.777227 10.828807 2.586319 7.925826 31 C 6.447675 9.929346 12.006406 1.159471 9.245209 32 H 3.318539 4.917743 5.905711 10.904198 2.133014 33 H 3.012060 2.714617 4.196463 9.453211 2.150166 34 H 3.972544 3.295219 3.911230 11.024317 2.194047 35 H 2.725779 5.315902 7.083651 9.203206 2.808874 36 H 4.012500 5.451368 6.766106 10.956113 2.750169 37 H 3.220067 6.383763 7.831217 10.051738 3.485350 38 H 3.786871 2.023480 4.124499 9.705950 1.926967 39 H 5.190626 3.551321 4.893947 11.390046 2.707253 40 H 7.567629 5.763427 5.185382 15.006622 4.704600 41 H 7.498330 5.176987 5.596006 13.842434 4.699245 42 H 6.382251 3.221591 2.148244 13.029379 3.915009 43 H 3.348409 7.280523 8.624430 7.723948 5.746925 44 H 7.236609 2.096538 2.144006 12.309963 4.891402 45 H 4.094355 8.308984 9.962408 5.620155 7.047035 46 H 2.437117 6.042984 8.196231 5.637909 4.827666 47 H 5.827904 9.779911 11.618964 3.482956 8.843857 48 H 4.827378 7.962477 10.164621 3.483761 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538317 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890353 3.055438 0.000000 15 C 1.500062 2.874832 3.847593 2.481825 0.000000 16 C 3.166913 3.064925 1.389944 3.842449 4.483208 17 C 3.537170 3.649805 1.392184 3.572260 4.870700 18 C 3.659718 4.396515 5.859854 4.258648 2.213768 19 C 4.437191 4.369026 2.443128 4.853592 5.815361 20 C 4.711226 4.804667 2.431640 4.632956 6.125344 21 C 4.792991 2.523420 3.431672 5.994511 5.375215 22 C 3.902109 4.471732 6.136366 4.769362 2.429430 23 C 5.049562 5.067015 2.784050 5.158041 6.496366 24 C 4.918916 5.538027 6.991662 5.288682 3.573657 25 C 5.581910 3.463646 3.998917 6.491365 6.156197 26 C 6.147541 6.640076 8.275351 6.579051 4.716045 27 C 5.191286 5.842358 7.011922 5.292849 4.107541 28 C 7.333629 7.783397 9.376166 7.637271 5.959761 29 C 6.549452 7.112660 8.277431 6.556574 5.489255 30 C 7.510474 7.994350 9.381573 7.631570 6.287116 31 C 8.882120 9.323317 10.679015 8.929408 7.695624 32 H 1.090509 2.803565 2.630686 2.153261 2.109126 33 H 2.846593 1.088539 3.443795 4.167204 2.623864 34 H 2.715524 1.085537 2.893335 4.193909 3.012344 35 H 2.152613 4.158880 3.519329 1.086965 2.718522 36 H 2.163852 4.222281 2.680263 1.088701 3.432073 37 H 2.157783 4.687470 3.995148 1.088465 2.727424 38 H 3.217454 2.426813 2.678838 3.754479 3.735709 39 H 3.715913 3.897560 2.124791 3.557345 4.884521 40 H 5.154613 5.039804 3.415750 5.645345 6.465174 41 H 5.586170 5.717905 3.413974 5.322733 6.973960 42 H 4.943879 2.859307 3.756726 6.230379 5.514553 43 H 4.933717 5.328017 7.129715 5.814385 3.485412 44 H 6.436311 4.443280 4.780854 7.211965 7.010673 45 H 6.334651 6.776616 8.535246 6.906691 4.843736 46 H 4.536228 5.281618 6.177583 4.507740 3.699368 47 H 8.271503 8.665052 10.352895 8.619770 6.853693 48 H 7.009068 7.573971 8.532551 6.864855 6.117861 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742947 0.000000 19 C 1.380302 2.780237 7.971568 0.000000 20 C 2.749198 1.388113 8.080576 2.420807 0.000000 21 C 3.408843 4.183434 6.832172 4.136896 4.805351 22 C 6.630142 7.218194 1.368531 7.983887 8.491537 23 C 2.357851 2.379937 8.594382 1.383319 1.382115 24 C 7.885417 7.713647 1.466523 9.229007 9.082049 25 C 4.524854 4.138697 7.343699 5.119395 4.769646 26 C 9.089188 9.062413 2.503048 10.450086 10.429768 27 C 8.086103 7.495285 2.473958 9.374127 8.860151 28 C 10.280440 10.050632 3.768628 11.631392 11.428050 29 C 9.401590 8.657407 3.750136 10.671031 10.009286 30 C 10.425312 9.874094 4.258832 11.736605 11.242203 31 C 11.767864 11.088276 5.685660 13.063120 12.444252 32 H 2.762139 3.828099 4.305727 3.979550 4.793989 33 H 4.117596 4.453685 3.625857 5.440116 5.704319 34 H 2.948124 4.201332 4.645743 4.234736 5.203387 35 H 4.561447 3.783875 4.042481 5.577381 4.943093 36 H 3.386646 2.934367 5.317669 4.161637 3.785796 37 H 4.563278 4.567124 4.301583 5.516586 5.516033 38 H 3.950519 2.846095 4.892433 4.996605 4.154595 39 H 3.342941 1.079637 6.516713 3.859826 2.142816 40 H 2.146574 3.859061 8.636194 1.078876 3.402706 41 H 3.828668 2.159467 8.837172 3.391243 1.079588 42 H 3.350076 4.695273 7.061118 4.014620 5.210240 43 H 7.542377 8.249845 2.210084 8.887733 9.511552 44 H 5.392674 4.652198 8.082096 5.858607 5.164929 45 H 9.207309 9.450296 2.733279 10.574895 10.795515 46 H 7.330142 6.545254 2.659116 8.569892 7.894924 47 H 11.206157 11.074277 4.641329 12.567713 12.451902 48 H 9.742666 8.743339 4.614766 10.953849 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761750 8.799866 0.000000 24 C 7.889515 2.532269 9.736541 0.000000 25 C 2.086654 7.655525 5.204209 8.115863 0.000000 26 C 8.910449 3.019369 11.032940 1.398951 9.210025 27 C 8.126313 3.764533 9.687893 1.398626 8.015531 28 C 9.991240 4.398996 12.128455 2.417414 10.087879 29 C 9.296296 4.943702 10.913603 2.418031 9.005961 30 C 10.170427 5.203056 12.078944 2.792511 9.998667 31 C 11.424605 6.606476 13.343510 4.219359 11.110428 32 H 4.767750 4.222085 4.827318 5.677458 5.908656 33 H 3.239180 3.779434 6.088765 4.654249 3.879719 34 H 2.642703 4.402554 5.188265 5.930554 4.126455 35 H 6.314947 4.844149 5.705711 4.822735 6.493060 36 H 5.973255 5.788578 4.299580 6.342460 6.424424 37 H 6.864153 4.693265 5.910798 5.330226 7.509999 38 H 3.744647 5.589172 5.043339 5.593877 3.222456 39 H 4.669803 7.182496 3.363347 7.317103 4.217502 40 H 4.587821 8.500853 2.156268 9.957274 5.816569 41 H 5.637157 9.353542 2.136793 9.739869 5.278692 42 H 1.077124 6.819306 4.894654 8.231679 3.143080 43 H 7.507765 1.076270 9.767090 2.938353 8.439212 44 H 3.127449 8.503170 5.729745 8.726168 1.077030 45 H 9.004999 2.721325 11.277817 2.156389 9.523234 46 H 7.544323 4.025677 8.785925 2.139168 7.330864 47 H 10.825744 5.057550 13.115261 3.397044 10.980288 48 H 9.665435 5.881907 11.063434 3.397907 9.161433 26 27 28 29 30 26 C 0.000000 27 C 2.408987 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421264 0.000000 30 C 2.404965 2.404470 1.398911 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447019 1.426848 32 H 6.799318 6.116876 8.060038 7.491160 8.366737 33 H 5.700702 4.999880 6.808021 6.231146 7.041206 34 H 6.923211 6.443548 8.159201 7.755401 8.531025 35 H 6.172945 4.573585 7.098117 5.754550 6.922969 36 H 7.650975 6.267260 8.691240 7.495998 8.627375 37 H 6.514739 5.462711 7.588471 6.702716 7.674120 38 H 6.891072 5.291635 7.754842 6.369214 7.531057 39 H 8.694440 6.920968 9.574784 7.990982 9.265929 40 H 11.121562 10.208027 12.351333 11.532258 12.544075 41 H 11.112940 9.385138 12.036474 10.454510 11.740946 42 H 9.187454 8.623260 10.347422 9.848541 10.652755 43 H 2.910392 4.307466 4.243377 5.305601 5.282742 44 H 9.823186 8.485956 10.599508 9.368270 10.394140 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862345 1.080239 3.399299 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150498 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358951 3.320358 0.000000 34 H 9.900608 2.562847 1.772886 0.000000 35 H 8.158429 3.051447 4.241241 4.684683 0.000000 36 H 9.896331 2.503589 4.718169 4.514448 1.770872 37 H 8.971603 2.478911 4.893485 4.822187 1.768348 38 H 8.703083 4.021760 2.542117 3.481325 3.451803 39 H 10.411933 4.275003 4.487702 4.651921 3.447658 40 H 13.897061 4.515769 6.118435 4.701831 6.461020 41 H 12.878490 5.762679 6.552196 6.205043 5.489086 42 H 11.953090 4.685811 3.631662 2.541018 6.706793 43 H 6.615908 5.155746 4.595157 5.162654 5.902260 44 H 11.418341 6.842980 4.766723 5.174414 7.102135 45 H 4.570565 6.835340 5.862792 6.895510 6.658308 46 H 4.585394 5.543564 4.556094 5.982345 3.686127 47 H 2.667186 8.938093 7.672389 8.974648 8.124936 48 H 2.667297 8.013404 6.747048 8.315318 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932960 4.791242 0.000000 39 H 3.055421 4.604960 2.384961 0.000000 40 H 4.984585 6.186019 5.967999 4.938622 0.000000 41 H 4.434119 6.199456 4.709901 2.494026 4.285751 42 H 6.207932 6.989132 4.556800 5.337923 4.230152 43 H 6.830526 5.666500 6.564206 8.234039 9.338812 44 H 7.101523 8.264563 3.739664 4.574168 6.584421 45 H 7.985995 6.764715 7.383928 9.193935 11.159246 46 H 5.410225 4.809989 4.430611 5.916699 9.453763 47 H 9.686109 8.518128 8.764782 10.624363 13.251031 48 H 7.716454 7.080961 6.490690 7.973173 11.870884 41 42 43 44 45 41 H 0.000000 42 H 6.128188 0.000000 43 H 10.392405 7.465828 0.000000 44 H 5.474065 4.155702 9.290482 0.000000 45 H 11.551901 9.162437 2.247656 10.213679 0.000000 46 H 8.373053 8.100918 4.775005 7.773858 4.281634 47 H 13.082133 11.137025 4.691914 11.499594 2.448972 48 H 10.396491 10.303216 6.323591 9.415065 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474472 4.290614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646973191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7248778438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000003696 -0.000002155 2 9 0.000000571 -0.000003640 -0.000000639 3 9 0.000000001 -0.000000120 -0.000000813 4 8 -0.000000235 0.000001447 0.000000256 5 7 -0.000000858 -0.000001804 0.000003568 6 7 0.000000151 0.000000152 -0.000000975 7 7 -0.000001300 0.000000171 0.000003743 8 7 -0.000001114 -0.000002751 0.000004941 9 7 -0.000000644 0.000004806 0.000000711 10 6 -0.000000468 -0.000000919 0.000000154 11 6 0.000000673 -0.000000555 -0.000001933 12 6 0.000000134 -0.000002399 0.000001696 13 6 0.000000326 -0.000000265 -0.000000431 14 6 0.000000673 0.000001201 -0.000002825 15 6 0.000000957 -0.000000533 -0.000002089 16 6 0.000000686 -0.000001649 -0.000000851 17 6 -0.000000194 0.000001440 0.000000034 18 6 0.000000517 -0.000000904 -0.000001383 19 6 -0.000000544 -0.000001975 -0.000001058 20 6 0.000000169 0.000001415 0.000000052 21 6 -0.000000293 -0.000002927 0.000003377 22 6 0.000000315 -0.000002224 -0.000001632 23 6 0.000000477 -0.000000192 -0.000000068 24 6 0.000000125 0.000000439 -0.000001062 25 6 -0.000000822 -0.000000330 0.000005329 26 6 0.000000301 0.000000066 -0.000001292 27 6 -0.000000134 0.000002476 -0.000000443 28 6 -0.000000323 0.000000966 -0.000000733 29 6 0.000000124 0.000003546 0.000000184 30 6 -0.000000094 0.000002779 -0.000000223 31 6 0.000000044 0.000004636 -0.000000218 32 1 0.000000567 -0.000001778 -0.000002276 33 1 -0.000000183 -0.000001702 0.000001387 34 1 -0.000000160 -0.000003182 0.000000864 35 1 0.000000440 0.000002301 -0.000002669 36 1 0.000000603 0.000001240 -0.000003316 37 1 0.000001073 0.000000694 -0.000004597 38 1 -0.000000421 0.000001520 0.000001999 39 1 -0.000000188 0.000002548 0.000000485 40 1 0.000000602 -0.000003077 -0.000001016 41 1 -0.000000357 0.000002685 0.000000273 42 1 -0.000000629 -0.000004092 0.000003174 43 1 0.000000598 -0.000003271 -0.000001643 44 1 -0.000001575 0.000000438 0.000006303 45 1 0.000000343 -0.000001534 -0.000001196 46 1 -0.000000169 0.000002948 -0.000000459 47 1 0.000000176 0.000000548 -0.000000689 48 1 -0.000000316 0.000005054 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000161 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 19 20 21 DE= -1.50D-10 DEPred=-1.01D-10 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.44D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00125 0.00275 0.00333 0.00443 0.00627 Eigenvalues --- 0.00810 0.00981 0.01383 0.01418 0.01601 Eigenvalues --- 0.01789 0.01846 0.01928 0.02110 0.02117 Eigenvalues --- 0.02180 0.02186 0.02206 0.02222 0.02225 Eigenvalues --- 0.02229 0.02243 0.02256 0.02260 0.02285 Eigenvalues --- 0.02293 0.02315 0.02319 0.02332 0.02417 Eigenvalues --- 0.02482 0.02533 0.02588 0.03178 0.03982 Eigenvalues --- 0.04901 0.04954 0.05160 0.05546 0.05584 Eigenvalues --- 0.05703 0.05748 0.05926 0.06172 0.06417 Eigenvalues --- 0.07626 0.08142 0.08313 0.09276 0.12442 Eigenvalues --- 0.15326 0.15515 0.15933 0.15976 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16013 Eigenvalues --- 0.16016 0.16059 0.16096 0.16718 0.17036 Eigenvalues --- 0.18106 0.19221 0.19883 0.21945 0.22093 Eigenvalues --- 0.22672 0.22984 0.23355 0.23898 0.24092 Eigenvalues --- 0.24316 0.24595 0.24939 0.25022 0.25060 Eigenvalues --- 0.25206 0.25503 0.25826 0.25974 0.27922 Eigenvalues --- 0.28210 0.29316 0.29457 0.30037 0.31642 Eigenvalues --- 0.32785 0.33427 0.34106 0.34686 0.34964 Eigenvalues --- 0.34976 0.35034 0.35111 0.35318 0.35797 Eigenvalues --- 0.35925 0.35934 0.35953 0.36025 0.36067 Eigenvalues --- 0.36148 0.36285 0.36358 0.36493 0.36580 Eigenvalues --- 0.37165 0.41340 0.42170 0.42901 0.43322 Eigenvalues --- 0.43808 0.45158 0.45927 0.46210 0.47078 Eigenvalues --- 0.47206 0.47416 0.48005 0.48279 0.48307 Eigenvalues --- 0.48810 0.49640 0.49924 0.50803 0.52638 Eigenvalues --- 0.53355 0.53677 0.55704 0.57288 0.61264 Eigenvalues --- 0.64252 0.65996 1.28361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.46629048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25217252D-03 Quartic linear search produced a step of 0.00445. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 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1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 -0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95411 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 -0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 -0.00000 0.00000 0.00000 2.17898 A39 2.07526 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0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13377 D112 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.775306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568448 2.601287 2 9 0 -3.556834 -0.948639 1.732516 3 9 0 -6.924168 -0.956230 -1.508442 4 8 0 -0.782463 0.317882 -1.213058 5 7 0 -2.185522 1.986124 0.811789 6 7 0 1.563812 -1.043260 0.235919 7 7 0 -1.977186 2.728114 -0.296778 8 7 0 -3.799995 3.456462 0.806364 9 7 0 8.661267 0.770444 -1.745179 10 6 0 -1.503147 -0.183670 -0.114880 11 6 0 -0.863789 -1.545502 0.272723 12 6 0 -1.377441 0.813512 1.056472 13 6 0 -2.968398 -0.395087 -0.486711 14 6 0 -0.773880 -2.473125 -0.935656 15 6 0 0.492090 -1.363912 0.888193 16 6 0 -3.929419 -0.769891 0.444903 17 6 0 -3.407404 -0.218004 -1.795945 18 6 0 2.656645 -0.934453 1.064365 19 6 0 -5.260751 -0.965005 0.137139 20 6 0 -4.734534 -0.403534 -2.158107 21 6 0 -3.281062 2.423662 1.445440 22 6 0 2.397078 -1.182588 2.384945 23 6 0 -5.637962 -0.774178 -1.180004 24 6 0 3.953443 -0.572927 0.482728 25 6 0 -2.970396 3.596936 -0.251922 26 6 0 5.120790 -0.537321 1.252856 27 6 0 4.031256 -0.254727 -0.876996 28 6 0 6.331894 -0.191474 0.686093 29 6 0 5.237758 0.091779 -1.455203 30 6 0 6.396822 0.125684 -0.674843 31 6 0 7.646057 0.481571 -1.265310 32 1 0 -1.518435 -1.986331 1.025263 33 1 0 -0.334416 1.113624 1.139832 34 1 0 -1.701165 0.378207 1.996739 35 1 0 -0.098812 -2.050034 -1.675096 36 1 0 -1.754757 -2.608235 -1.388310 37 1 0 -0.394649 -3.447272 -0.632378 38 1 0 -1.022502 1.255033 -1.303290 39 1 0 -2.679153 0.066398 -2.540514 40 1 0 -5.972091 -1.251219 0.896118 41 1 0 -5.068067 -0.265287 -3.175532 42 1 0 -3.649177 1.970902 2.350810 43 1 0 3.071649 -1.160831 3.223300 44 1 0 -3.091791 4.355837 -1.006460 45 1 0 5.088244 -0.786780 2.303856 46 1 0 3.129425 -0.282643 -1.469904 47 1 0 7.228744 -0.167684 1.287766 48 1 0 5.289375 0.336939 -2.506119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521000 4.240002 6.279424 0.000000 5 N 4.941964 3.367650 6.041166 2.975165 0.000000 6 N 2.557707 5.335707 8.665805 3.075263 4.854513 7 N 5.853841 4.486852 6.286109 2.841856 1.350139 8 N 7.008922 4.507971 5.881381 4.799401 2.183677 9 N 9.329282 12.819189 15.682578 9.469530 11.210210 10 C 3.787825 2.866301 5.650340 1.406035 2.456086 11 C 2.830143 3.120855 6.344130 2.384609 3.809194 12 C 3.544478 2.883048 6.362150 2.398001 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822971 14 C 3.954016 4.145845 6.360432 2.804772 4.993115 15 C 1.743645 4.156817 7.804547 2.977947 4.289311 16 C 5.209061 1.352301 3.580335 3.719599 3.281981 17 C 6.196663 3.606410 3.604895 2.741760 3.626493 18 C 2.533757 6.249316 9.920272 4.310738 5.660402 19 C 6.519251 2.334273 2.339865 4.850144 4.315246 20 C 7.350508 4.101349 2.349901 4.127036 4.585652 21 C 5.786107 3.395715 5.781117 4.212471 1.339089 22 C 1.710648 5.994120 10.104224 5.030558 5.789282 23 C 7.460989 3.583895 1.339904 4.976903 4.848283 24 C 3.971890 7.622821 11.064995 5.108623 6.659123 25 C 6.973043 4.994413 6.159747 4.057466 2.083800 26 C 4.693864 8.700599 12.364516 6.454494 7.742384 27 C 4.962489 8.054203 10.996006 4.859291 6.820685 28 C 6.064790 9.972725 13.458232 7.381076 8.792276 29 C 6.276923 9.412166 12.207113 6.029329 7.989548 30 C 6.749112 10.296835 13.390825 7.201995 8.906623 31 C 8.172087 11.684915 14.643014 8.430271 10.160609 32 H 2.789245 2.394177 6.058277 3.295624 4.033730 33 H 3.239395 3.871457 7.397465 2.523894 2.072550 34 H 3.183834 2.296485 6.430146 3.339229 2.055263 35 H 4.385288 4.978233 6.914453 2.507566 5.179723 36 H 4.821299 3.967530 5.428293 3.088403 5.112155 37 H 3.909539 4.672826 7.043252 3.829357 5.900393 38 H 5.132298 4.527154 6.305667 0.971603 2.522036 39 H 6.390074 4.478773 4.486769 2.328695 3.894478 40 H 6.937033 2.573826 2.602956 5.817469 4.982530 41 H 8.298022 5.180707 2.588765 4.749505 5.410789 42 H 5.647582 2.985721 5.847007 4.863299 2.123936 43 H 2.442974 6.797371 11.061085 6.059871 6.584570 44 H 7.926603 5.987964 6.569411 4.656260 3.121360 45 H 4.423410 8.665449 12.603982 6.932110 7.926092 46 H 4.890316 7.443461 10.076207 3.966039 6.213058 47 H 6.762497 10.822957 14.448028 8.406505 9.669222 48 H 7.097247 9.893137 12.322268 6.208026 8.342806 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588685 10.913616 13.000312 0.000000 10 C 3.204402 2.955721 4.401678 10.338449 0.000000 11 C 2.479283 4.452840 5.824580 10.008108 1.553577 12 C 3.573775 2.420058 3.593955 10.422416 1.543450 13 C 4.635003 3.282219 4.147050 11.755481 1.526407 14 C 2.980253 5.376708 6.881279 10.009899 2.539115 15 C 1.294938 4.924039 6.454820 8.844522 2.525885 16 C 5.503998 4.073984 4.243756 12.872236 2.558087 17 C 5.433461 3.601755 4.519717 12.109187 2.540345 18 C 1.375662 6.061312 7.812484 6.845122 4.388412 19 C 6.825726 4.960768 4.704364 14.155476 3.846243 20 C 6.768291 4.568888 4.955908 13.453484 3.829488 21 C 6.079086 2.197296 1.320752 12.471263 3.520478 22 C 2.309125 6.451312 7.900407 7.753214 4.739063 23 C 7.344575 5.142706 5.022161 14.393513 4.310439 24 C 2.447951 6.832047 8.743942 5.378831 5.503002 25 C 6.506032 1.320352 1.352013 12.062938 4.057658 26 C 3.733929 7.965280 9.784174 4.820108 6.772910 27 C 2.819334 6.733154 8.828087 4.820967 5.587082 28 C 4.864443 8.861762 10.769265 3.501764 7.875880 29 C 4.200725 7.768373 9.905390 3.502155 6.878382 30 C 5.055087 8.777219 10.828810 2.586320 7.925829 31 C 6.447674 9.929341 12.006412 1.159471 9.245213 32 H 3.318538 4.917747 5.905711 10.904197 2.133013 33 H 3.012055 2.714612 4.196466 9.453221 2.150164 34 H 3.972547 3.295220 3.911232 11.024328 2.194049 35 H 2.725783 5.315896 7.083636 9.203206 2.808869 36 H 4.012502 5.451380 6.766103 10.956112 2.750172 37 H 3.220060 6.383764 7.831213 10.051720 3.485350 38 H 3.786863 2.023476 4.124487 9.705951 1.926968 39 H 5.190633 3.551316 4.893916 11.390056 2.707254 40 H 7.567625 5.763451 5.185395 15.006624 4.704598 41 H 7.498337 5.176989 5.595973 13.842444 4.699245 42 H 6.382256 3.221592 2.148243 13.029400 3.915004 43 H 3.348409 7.280493 8.624411 7.723952 5.746916 44 H 7.236600 2.096538 2.144005 12.309960 4.891404 45 H 4.094358 8.308915 9.962348 5.620154 7.047018 46 H 2.437112 6.043042 8.196290 5.637911 4.827692 47 H 5.827905 9.779855 11.618919 3.482953 8.843845 48 H 4.827375 7.962525 10.164675 3.483764 7.219932 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874828 3.847592 2.481825 0.000000 16 C 3.166908 3.064926 1.389944 3.842444 4.483203 17 C 3.537176 3.649802 1.392184 3.572269 4.870703 18 C 3.659717 4.396509 5.859852 4.258650 2.213768 19 C 4.437188 4.369027 2.443129 4.853589 5.815358 20 C 4.711230 4.804663 2.431639 4.632965 6.125346 21 C 4.792989 2.523421 3.431663 5.994506 5.375213 22 C 3.902107 4.471717 6.136359 4.769366 2.429429 23 C 5.049563 5.067013 2.784050 5.158044 6.496365 24 C 4.918915 5.538025 6.991661 5.288681 3.573657 25 C 5.581910 3.463648 3.998922 6.491364 6.156191 26 C 6.147542 6.640054 8.275342 6.579062 4.716046 27 C 5.191283 5.842382 7.011932 5.292831 4.107539 28 C 7.333629 7.783381 9.376159 7.637278 5.959762 29 C 6.549449 7.112683 8.277440 6.556558 5.489253 30 C 7.510473 7.994355 9.381575 7.631566 6.287116 31 C 8.882119 9.323324 10.679017 8.929403 7.695623 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846589 1.088539 3.443793 4.167198 2.623856 34 H 2.715527 1.085537 2.893335 4.193911 3.012345 35 H 2.152612 4.158875 3.519323 1.086965 2.718525 36 H 2.163852 4.222283 2.680267 1.088701 3.432073 37 H 2.157783 4.687469 3.995152 1.088465 2.727422 38 H 3.217453 2.426808 2.678845 3.754481 3.735700 39 H 3.715921 3.897556 2.124791 3.557360 4.884526 40 H 5.154608 5.039806 3.415750 5.645339 6.465169 41 H 5.586176 5.717900 3.413973 5.322746 6.973964 42 H 4.943878 2.859310 3.756712 6.230374 5.514556 43 H 4.933715 5.327999 7.129707 5.814389 3.485411 44 H 6.436312 4.443282 4.780862 7.211965 7.010666 45 H 6.334655 6.776576 8.535231 6.906714 4.843739 46 H 4.536223 5.281663 6.177602 4.507707 3.699364 47 H 8.271504 8.665025 10.352883 8.619783 6.853694 48 H 7.009064 7.574009 8.532567 6.864829 6.117858 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408845 4.183412 6.832168 4.136893 4.805327 22 C 6.630132 7.218190 1.368531 7.983879 8.491533 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885413 7.713649 1.466523 9.229005 9.082051 25 C 4.524872 4.138690 7.343684 5.119415 4.769642 26 C 9.089178 9.062407 2.503048 10.450078 10.429764 27 C 8.086109 7.495297 2.473958 9.374133 8.860162 28 C 10.280432 10.050628 3.768629 11.631385 11.428047 29 C 9.401596 8.657418 3.750136 10.671038 10.009296 30 C 10.425312 9.874099 4.258833 11.736606 11.242207 31 C 11.767864 11.088281 5.685661 13.063122 12.444257 32 H 2.762134 3.828106 4.305726 3.979547 4.793994 33 H 4.117596 4.453681 3.625847 5.440117 5.704315 34 H 2.948125 4.201330 4.645741 4.234736 5.203383 35 H 4.561437 3.783875 4.042488 5.577374 4.943094 36 H 3.386640 2.934384 5.317672 4.161634 3.785811 37 H 4.563277 4.567137 4.301580 5.516589 5.516048 38 H 3.950526 2.846103 4.892419 4.996615 4.154604 39 H 3.342941 1.079637 6.516717 3.859827 2.142816 40 H 2.146575 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159467 8.837176 3.391242 1.079588 42 H 3.350069 4.695247 7.061121 4.014606 5.210209 43 H 7.542366 8.249840 2.210085 8.887724 9.511547 44 H 5.392695 4.652196 8.082079 5.858632 5.164931 45 H 9.207293 9.450286 2.733280 10.574882 10.795506 46 H 7.330155 6.545274 2.659116 8.569905 7.894941 47 H 11.206144 11.074269 4.641329 12.567703 12.451895 48 H 9.742678 8.743356 4.614766 10.953860 10.057245 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761734 8.799860 0.000000 24 C 7.889514 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204218 8.115850 0.000000 26 C 8.910422 3.019371 11.032934 1.398951 9.209980 27 C 8.126344 3.764535 9.687900 1.398626 8.015557 28 C 9.991220 4.398998 12.128450 2.417414 10.087840 29 C 9.296327 4.943704 10.913610 2.418031 9.005987 30 C 10.170434 5.203059 12.078947 2.792512 9.998661 31 C 11.424615 6.606479 13.343513 4.219360 11.110425 32 H 4.767750 4.222083 4.827320 5.677456 5.908660 33 H 3.239185 3.779413 6.088763 4.654243 3.879718 34 H 2.642706 4.402543 5.188262 5.930555 4.126456 35 H 6.314936 4.844158 5.705708 4.822740 6.493049 36 H 5.973252 5.788580 4.299585 6.342461 6.424430 37 H 6.864151 4.693269 5.910808 5.330218 7.509999 38 H 3.744636 5.589151 5.043348 5.593865 3.222448 39 H 4.669777 7.182495 3.363347 7.317107 4.217485 40 H 4.587825 8.500842 2.156269 9.957269 5.816595 41 H 5.637128 9.353541 2.136792 9.739874 5.278682 42 H 1.077124 6.819301 4.894627 8.231685 3.143080 43 H 7.507750 1.076271 9.767083 2.938355 8.439184 44 H 3.127449 8.503144 5.729761 8.726151 1.077030 45 H 9.004949 2.721325 11.277807 2.156389 9.523164 46 H 7.544380 4.025679 8.785939 2.139168 7.330923 47 H 10.825708 5.057551 13.115252 3.397044 10.980231 48 H 9.665486 5.881909 11.063447 3.397908 9.161485 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799319 6.116872 8.060038 7.491155 8.366735 33 H 5.700672 4.999907 6.807999 6.231171 7.041209 34 H 6.923194 6.443571 8.159189 7.755424 8.531032 35 H 6.172961 4.573572 7.098129 5.754537 6.922970 36 H 7.650986 6.267248 8.691249 7.495987 8.627374 37 H 6.514751 5.462675 7.588476 6.702681 7.674105 38 H 6.891042 5.291652 7.754816 6.369230 7.531052 39 H 8.694437 6.920983 9.574782 7.990996 9.265935 40 H 11.121552 10.208031 12.351325 11.532262 12.544074 41 H 11.112939 9.385151 12.036473 10.454523 11.740952 42 H 9.187437 8.623295 10.347412 9.848576 10.652770 43 H 2.910394 4.307470 4.243380 5.305606 5.282747 44 H 9.823135 8.485980 10.599462 9.368295 10.394129 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861662 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358956 3.320354 0.000000 34 H 9.900617 2.562849 1.772888 0.000000 35 H 8.158428 3.051447 4.241233 4.684684 0.000000 36 H 9.896330 2.503587 4.718168 4.514451 1.770872 37 H 8.971587 2.478915 4.893478 4.822191 1.768347 38 H 8.703080 4.021760 2.542106 3.481321 3.451798 39 H 10.411939 4.275012 4.487696 4.651919 3.447665 40 H 13.897061 4.515763 6.118436 4.701830 6.461010 41 H 12.878497 5.762686 6.552191 6.205038 5.489091 42 H 11.953107 4.685811 3.631671 2.541022 6.706783 43 H 6.615914 5.155743 4.595135 5.162639 5.902270 44 H 11.418333 6.842985 4.766721 5.174416 7.102125 45 H 4.570565 6.835344 5.862741 6.895476 6.658335 46 H 4.585395 5.543557 4.556147 5.982386 3.686094 47 H 2.667186 8.938094 7.672355 8.974626 8.124954 48 H 2.667297 8.013397 6.747090 8.315352 5.951538 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932972 4.791241 0.000000 39 H 3.055445 4.604977 2.384967 0.000000 40 H 4.984578 6.186017 5.968009 4.938623 0.000000 41 H 4.434139 6.199475 4.709910 2.494027 4.285751 42 H 6.207926 6.989132 4.556790 5.337896 4.230144 43 H 6.830529 5.666506 6.564182 8.234037 9.338800 44 H 7.101533 8.264564 3.739659 4.574154 6.584452 45 H 7.986016 6.764747 7.383882 9.193927 11.159231 46 H 5.410201 4.809930 4.430656 5.916724 9.453772 47 H 9.686122 8.518144 8.764745 10.624356 13.251018 48 H 7.716434 7.080910 6.490723 7.973194 11.870893 41 42 43 44 45 41 H 0.000000 42 H 6.128152 0.000000 43 H 10.392402 7.465822 0.000000 44 H 5.474059 4.155702 9.290451 0.000000 45 H 11.551895 9.162398 2.247654 10.213602 0.000000 46 H 8.373072 8.100974 4.775009 7.773918 4.281634 47 H 13.082129 11.137001 4.691916 11.499528 2.448971 48 H 10.396509 10.303267 6.323596 9.415119 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899124 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652403557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254208642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2763 2586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003478 -0.000002119 2 9 0.000000352 -0.000003472 -0.000000864 3 9 0.000000077 -0.000000139 -0.000000698 4 8 -0.000000220 0.000001316 0.000000227 5 7 -0.000000690 -0.000001793 0.000003038 6 7 0.000000372 -0.000000131 -0.000001350 7 7 -0.000000830 0.000000040 0.000004080 8 7 -0.000000975 -0.000002068 0.000005190 9 7 -0.000000483 0.000005117 0.000000495 10 6 -0.000000090 -0.000000544 0.000000107 11 6 0.000000522 -0.000000597 -0.000001836 12 6 -0.000000071 -0.000001701 0.000001641 13 6 0.000000046 -0.000000351 -0.000000204 14 6 0.000000616 0.000000969 -0.000003079 15 6 0.000000539 -0.000000629 -0.000001868 16 6 0.000000317 -0.000001886 -0.000000652 17 6 -0.000000125 0.000001381 0.000000049 18 6 0.000000309 -0.000000514 -0.000001089 19 6 0.000000167 -0.000001839 -0.000000792 20 6 0.000000052 0.000001402 -0.000000034 21 6 -0.000000440 -0.000003197 0.000003572 22 6 0.000000621 -0.000002483 -0.000001620 23 6 0.000000225 -0.000000151 -0.000000342 24 6 0.000000207 0.000000582 -0.000001014 25 6 -0.000001339 -0.000000869 0.000005184 26 6 0.000000376 -0.000000088 -0.000001071 27 6 -0.000000028 0.000002506 -0.000000747 28 6 -0.000000030 0.000001016 -0.000000570 29 6 -0.000000167 0.000003589 0.000000070 30 6 -0.000000113 0.000003007 -0.000000327 31 6 -0.000000253 0.000004024 0.000000229 32 1 0.000000615 -0.000001902 -0.000002408 33 1 -0.000000334 -0.000001637 0.000001653 34 1 -0.000000101 -0.000003263 0.000000676 35 1 0.000000464 0.000002273 -0.000002684 36 1 0.000000688 0.000001301 -0.000003242 37 1 0.000001030 0.000000735 -0.000004579 38 1 -0.000000519 0.000001482 0.000001936 39 1 -0.000000190 0.000002607 0.000000489 40 1 0.000000512 -0.000003092 -0.000001045 41 1 -0.000000313 0.000002694 0.000000182 42 1 -0.000000611 -0.000004282 0.000003141 43 1 0.000000618 -0.000003355 -0.000001735 44 1 -0.000001473 0.000000391 0.000006269 45 1 0.000000369 -0.000001555 -0.000001283 46 1 -0.000000052 0.000002980 -0.000000453 47 1 0.000000144 0.000000522 -0.000000666 48 1 -0.000000355 0.000005083 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000065 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 19 20 22 DE= 1.82D-11 DEPred=-2.78D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.02D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00119 0.00273 0.00352 0.00418 0.00623 Eigenvalues --- 0.00795 0.00988 0.01401 0.01420 0.01601 Eigenvalues --- 0.01781 0.01847 0.01931 0.02108 0.02117 Eigenvalues --- 0.02179 0.02187 0.02195 0.02222 0.02226 Eigenvalues --- 0.02230 0.02244 0.02256 0.02260 0.02285 Eigenvalues --- 0.02298 0.02315 0.02319 0.02332 0.02417 Eigenvalues --- 0.02477 0.02533 0.02581 0.03176 0.03979 Eigenvalues --- 0.04864 0.04948 0.05166 0.05508 0.05646 Eigenvalues --- 0.05712 0.05743 0.05929 0.06178 0.06402 Eigenvalues --- 0.07638 0.08135 0.08372 0.09255 0.12523 Eigenvalues --- 0.15323 0.15499 0.15768 0.15974 0.15990 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16016 0.16043 0.16093 0.16791 0.17027 Eigenvalues --- 0.18073 0.19182 0.19895 0.21922 0.22060 Eigenvalues --- 0.22670 0.22929 0.23297 0.23874 0.24093 Eigenvalues --- 0.24294 0.24570 0.24863 0.25001 0.25085 Eigenvalues --- 0.25101 0.25421 0.25888 0.26049 0.27696 Eigenvalues --- 0.28156 0.29373 0.29434 0.30106 0.31499 Eigenvalues --- 0.32800 0.33429 0.34108 0.34877 0.34965 Eigenvalues --- 0.34973 0.35059 0.35117 0.35373 0.35785 Eigenvalues --- 0.35929 0.35938 0.35957 0.36027 0.36074 Eigenvalues --- 0.36149 0.36297 0.36357 0.36495 0.36591 Eigenvalues --- 0.37445 0.41357 0.42175 0.42905 0.43381 Eigenvalues --- 0.43806 0.45213 0.45937 0.46168 0.47093 Eigenvalues --- 0.47152 0.47408 0.47990 0.48245 0.48330 Eigenvalues --- 0.48650 0.49602 0.49914 0.51231 0.52598 Eigenvalues --- 0.53382 0.53701 0.55823 0.57200 0.61079 Eigenvalues --- 0.64055 0.65830 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.82157022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19305400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95411 -0.00000 0.00000 -0.00000 -0.00000 1.95411 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00001 -0.00001 3.13732 D5 -2.88624 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00000 0.00000 -0.80931 D7 1.31351 0.00000 0.00000 0.00000 0.00000 1.31351 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01235 D11 1.06292 -0.00000 0.00000 -0.00001 -0.00001 1.06292 D12 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D13 1.96935 -0.00000 0.00000 -0.00001 -0.00001 1.96935 D14 -2.23856 0.00000 0.00000 -0.00001 -0.00001 -2.23857 D15 -0.17093 0.00000 0.00000 -0.00001 -0.00001 -0.17094 D16 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 0.00000 0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 0.00000 0.00000 0.13195 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D24 -0.00399 0.00000 0.00000 0.00001 0.00001 -0.00399 D25 3.13226 0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92196 D31 1.23182 0.00000 0.00000 0.00000 0.00000 1.23183 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 -0.00000 0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 -0.00000 0.00000 0.00000 0.00000 -0.82937 D35 1.22028 -0.00000 0.00000 0.00000 0.00000 1.22028 D36 1.17289 -0.00000 0.00000 0.00000 0.00000 1.17289 D37 -2.95651 -0.00000 0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 -0.00000 0.00000 0.00000 0.00000 -0.90685 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79393 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85230 -0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91586 -0.00000 0.00000 -0.00000 -0.00000 -2.91587 D47 1.26334 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10291 -0.00000 0.00000 0.00000 0.00000 0.10291 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12686 -0.00000 0.00000 -0.00000 -0.00000 1.12686 D55 -0.97234 0.00000 0.00000 -0.00000 -0.00000 -0.97234 D56 -3.06683 0.00000 0.00000 -0.00000 -0.00000 -3.06684 D57 -1.04098 -0.00000 0.00000 -0.00000 -0.00000 -1.04098 D58 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D59 1.04851 -0.00000 0.00000 -0.00000 -0.00000 1.04851 D60 -3.11262 -0.00000 0.00000 -0.00000 -0.00000 -3.11262 D61 1.07137 -0.00000 0.00000 -0.00000 -0.00000 1.07136 D62 -1.02313 -0.00000 0.00000 -0.00000 -0.00000 -1.02313 D63 1.84640 0.00000 0.00000 0.00002 0.00002 1.84642 D64 -1.28852 0.00000 0.00000 0.00001 0.00001 -1.28851 D65 -2.27435 0.00000 0.00000 0.00002 0.00002 -2.27433 D66 0.87391 -0.00000 0.00000 0.00001 0.00001 0.87393 D67 -0.18490 0.00000 0.00000 0.00002 0.00002 -0.18488 D68 2.96336 -0.00000 0.00000 0.00001 0.00001 2.96337 D69 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D70 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D71 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D74 0.00729 0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D86 -3.13870 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06205 0.00000 0.00000 0.00008 0.00008 -3.06198 D90 0.07931 0.00000 0.00000 0.00008 0.00008 0.07939 D91 0.08226 0.00000 0.00000 0.00008 0.00008 0.08234 D92 -3.05957 0.00000 0.00000 0.00008 0.00008 -3.05949 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.286332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568468 2.601296 2 9 0 -3.556830 -0.948616 1.732527 3 9 0 -6.924172 -0.956234 -1.508423 4 8 0 -0.782462 0.317857 -1.213069 5 7 0 -2.185505 1.986132 0.811761 6 7 0 1.563808 -1.043263 0.235930 7 7 0 -1.977161 2.728111 -0.296813 8 7 0 -3.799971 3.456478 0.806315 9 7 0 8.661244 0.770500 -1.745173 10 6 0 -1.503145 -0.183679 -0.114883 11 6 0 -0.863792 -1.545509 0.272736 12 6 0 -1.377431 0.813517 1.056457 13 6 0 -2.968398 -0.395094 -0.486708 14 6 0 -0.773887 -2.473145 -0.935633 15 6 0 0.492088 -1.363917 0.888204 16 6 0 -3.929418 -0.769883 0.444912 17 6 0 -3.407405 -0.218027 -1.795943 18 6 0 2.656643 -0.934463 1.064374 19 6 0 -5.260752 -0.964995 0.137155 20 6 0 -4.734537 -0.403557 -2.158100 21 6 0 -3.281046 2.423681 1.445403 22 6 0 2.397080 -1.182608 2.384953 23 6 0 -5.637964 -0.774183 -1.179990 24 6 0 3.953438 -0.572928 0.482735 25 6 0 -2.970369 3.596936 -0.251971 26 6 0 5.120803 -0.537413 1.252840 27 6 0 4.031228 -0.254626 -0.876966 28 6 0 6.331903 -0.191552 0.686076 29 6 0 5.237725 0.091895 -1.455173 30 6 0 6.396807 0.125711 -0.674836 31 6 0 7.646038 0.481613 -1.265304 32 1 0 -1.518441 -1.986327 1.025280 33 1 0 -0.334405 1.113623 1.139812 34 1 0 -1.701159 0.378226 1.996730 35 1 0 -0.098821 -2.050063 -1.675079 36 1 0 -1.754765 -2.608260 -1.388284 37 1 0 -0.394656 -3.447289 -0.632346 38 1 0 -1.022496 1.255008 -1.303312 39 1 0 -2.679155 0.066362 -2.540518 40 1 0 -5.972091 -1.251196 0.896140 41 1 0 -5.068072 -0.265321 -3.175526 42 1 0 -3.649167 1.970932 2.350776 43 1 0 3.071653 -1.160850 3.223307 44 1 0 -3.091758 4.355829 -1.006516 45 1 0 5.088274 -0.786959 2.303820 46 1 0 3.129383 -0.282474 -1.469855 47 1 0 7.228768 -0.167833 1.287731 48 1 0 5.289325 0.337137 -2.506071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521016 4.240002 6.279423 0.000000 5 N 4.941989 3.367653 6.041170 2.975165 0.000000 6 N 2.557707 5.335700 8.665804 3.075261 4.854500 7 N 5.853864 4.486858 6.286121 2.841858 1.350139 8 N 7.008948 4.507974 5.881383 4.799398 2.183677 9 N 9.329281 12.819169 15.682566 9.469509 11.210158 10 C 3.787838 2.866300 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344130 2.384610 3.809195 12 C 3.544501 2.883047 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145846 6.360434 2.804770 4.993115 15 C 1.743645 4.156813 7.804546 2.977951 4.289310 16 C 5.209065 1.352301 3.580335 3.719598 3.281985 17 C 6.196670 3.606410 3.604895 2.741759 3.626496 18 C 2.533756 6.249311 9.920271 4.310742 5.660397 19 C 6.519254 2.334273 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585656 21 C 5.786133 3.395715 5.781114 4.212469 1.339089 22 C 1.710648 5.994119 10.104225 5.030571 5.789295 23 C 7.460992 3.583895 1.339904 4.976902 4.848287 24 C 3.971890 7.622811 11.064992 5.108620 6.659104 25 C 6.973068 4.994417 6.159755 4.057463 2.083800 26 C 4.693866 8.700604 12.364522 6.454512 7.742413 27 C 4.962487 8.054173 10.995989 4.859250 6.820598 28 C 6.064791 9.972725 13.458235 7.381086 8.792289 29 C 6.276921 9.412136 12.207095 6.029289 7.989460 30 C 6.749111 10.296819 13.390817 7.201980 8.906583 31 C 8.172086 11.684897 14.643003 8.430252 10.160562 32 H 2.789243 2.394175 6.058273 3.295624 4.033732 33 H 3.239421 3.871455 7.397465 2.523896 2.072550 34 H 3.183859 2.296482 6.430144 3.339230 2.055263 35 H 4.385284 4.978232 6.914453 2.507561 5.179719 36 H 4.821291 3.967533 5.428295 3.088403 5.112158 37 H 3.909522 4.672830 7.043255 3.829355 5.900394 38 H 5.132317 4.527154 6.305668 0.971603 2.522036 39 H 6.390083 4.478773 4.486769 2.328694 3.894480 40 H 6.937033 2.573826 2.602957 5.817468 4.982533 41 H 8.298027 5.180707 2.588765 4.749504 5.410793 42 H 5.647608 2.985718 5.846997 4.863296 2.123936 43 H 2.442975 6.797371 11.061087 6.059885 6.584585 44 H 7.926627 5.987970 6.569424 4.656258 3.121360 45 H 4.423412 8.665468 12.603996 6.932147 7.926168 46 H 4.890311 7.443416 10.076180 3.965963 6.212920 47 H 6.762499 10.822966 14.448036 8.406526 9.669263 48 H 7.097244 9.893096 12.322241 6.207964 8.342678 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913553 13.000248 0.000000 10 C 3.204396 2.955725 4.401677 10.338429 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573764 2.420059 3.593955 10.422379 1.543451 13 C 4.634999 3.282228 4.147051 11.755463 1.526406 14 C 2.980258 5.376711 6.881278 10.009909 2.539114 15 C 1.294938 4.924038 6.454819 8.844520 2.525886 16 C 5.503993 4.073993 4.243759 12.872219 2.558086 17 C 5.433460 3.601766 4.519718 12.109172 2.540345 18 C 1.375662 6.061305 7.812479 6.845121 4.388412 19 C 6.825723 4.960779 4.704368 14.155461 3.846243 20 C 6.768290 4.568901 4.955909 13.453470 3.829488 21 C 6.079074 2.197296 1.320752 12.471210 3.520476 22 C 2.309125 6.451323 7.900421 7.753213 4.739071 23 C 7.344573 5.142718 5.022163 14.393500 4.310438 24 C 2.447950 6.832024 8.743922 5.378830 5.502995 25 C 6.506017 1.320352 1.352012 12.062870 4.057658 26 C 3.733926 7.965309 9.784209 4.820108 6.772922 27 C 2.819334 6.733055 8.827990 4.820966 5.587046 28 C 4.864439 8.861774 10.769282 3.501764 7.875885 29 C 4.200724 7.768269 9.905287 3.502154 6.878346 30 C 5.055084 8.777171 10.828763 2.586320 7.925813 31 C 6.447672 9.929284 12.006355 1.159471 9.245195 32 H 3.318539 4.917752 5.905713 10.904196 2.133013 33 H 3.012038 2.714610 4.196467 9.453178 2.150164 34 H 3.972538 3.295220 3.911232 11.024296 2.194050 35 H 2.725791 5.315893 7.083630 9.203218 2.808866 36 H 4.012507 5.451387 6.766104 10.956123 2.750173 37 H 3.220066 6.383766 7.831214 10.051739 3.485350 38 H 3.786857 2.023476 4.124484 9.705916 1.926968 39 H 5.190632 3.551326 4.893915 11.390041 2.707254 40 H 7.567621 5.763461 5.185398 15.006608 4.704597 41 H 7.498337 5.177002 5.595974 13.842433 4.699245 42 H 6.382245 3.221592 2.148243 13.029354 3.915001 43 H 3.348409 7.280507 8.624429 7.723952 5.746925 44 H 7.236586 2.096538 2.144005 12.309885 4.891405 45 H 4.094352 8.308994 9.962438 5.620155 7.047047 46 H 2.437114 6.042883 8.196137 5.637911 4.827631 47 H 5.827901 9.779897 11.618970 3.482953 8.843861 48 H 4.827375 7.962374 10.164521 3.483763 7.219881 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515864 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847591 2.481826 0.000000 16 C 3.166907 3.064926 1.389943 3.842445 4.483201 17 C 3.537175 3.649803 1.392184 3.572269 4.870704 18 C 3.659717 4.396505 5.859851 4.258651 2.213768 19 C 4.437188 4.369027 2.443129 4.853591 5.815357 20 C 4.711229 4.804664 2.431639 4.632965 6.125346 21 C 4.792988 2.523421 3.431661 5.994504 5.375212 22 C 3.902108 4.471728 6.136365 4.769362 2.429429 23 C 5.049562 5.067013 2.784050 5.158045 6.496364 24 C 4.918914 5.538010 6.991656 5.288685 3.573656 25 C 5.581910 3.463647 3.998926 6.491364 6.156190 26 C 6.147539 6.640077 8.275352 6.579045 4.716044 27 C 5.191282 5.842315 7.011903 5.292863 4.107538 28 C 7.333626 7.783391 9.376163 7.637268 5.959760 29 C 6.549448 7.112617 8.277411 6.556587 5.489252 30 C 7.510471 7.994325 9.381561 7.631574 6.287114 31 C 8.882117 9.323290 10.679002 8.929413 7.695621 32 H 1.090509 2.803566 2.630685 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167196 2.623853 34 H 2.715529 1.085537 2.893334 4.193912 3.012345 35 H 2.152612 4.158873 3.519320 1.086965 2.718527 36 H 2.163852 4.222285 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995153 1.088465 2.727421 38 H 3.217454 2.426809 2.678846 3.754480 3.735703 39 H 3.715920 3.897557 2.124791 3.557358 4.884528 40 H 5.154607 5.039805 3.415750 5.645341 6.465166 41 H 5.586176 5.717901 3.413973 5.322746 6.973965 42 H 4.943877 2.859310 3.756707 6.230372 5.514556 43 H 4.933716 5.328012 7.129713 5.814385 3.485412 44 H 6.436312 4.443282 4.780868 7.211965 7.010665 45 H 6.334650 6.776635 8.535254 6.906678 4.843736 46 H 4.536223 5.281555 6.177555 4.507765 3.699363 47 H 8.271501 8.665056 10.352896 8.619761 6.853692 48 H 7.009063 7.573915 8.532524 6.864874 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742950 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183409 6.832164 4.136892 4.805324 22 C 6.630134 7.218196 1.368531 7.983880 8.491538 23 C 2.357850 2.379938 8.594380 1.383318 1.382115 24 C 7.885406 7.713646 1.466523 9.228999 9.082048 25 C 4.524878 4.138695 7.343678 5.119422 4.769649 26 C 9.089184 9.062417 2.503048 10.450084 10.429772 27 C 8.086082 7.495273 2.473957 9.374110 8.860142 28 C 10.280434 10.050633 3.768628 11.631387 11.428052 29 C 9.401569 8.657393 3.750135 10.671014 10.009275 30 C 10.425298 9.874088 4.258832 11.736594 11.242198 31 C 11.767848 11.088268 5.685660 13.063108 12.444246 32 H 2.762132 3.828103 4.305726 3.979545 4.793990 33 H 4.117596 4.453682 3.625840 5.440117 5.704316 34 H 2.948123 4.201329 4.645737 4.234733 5.203381 35 H 4.561436 3.783872 4.042493 5.577373 4.943092 36 H 3.386643 2.934385 5.317673 4.161637 3.785812 37 H 4.563281 4.567137 4.301579 5.516593 5.516049 38 H 3.950527 2.846105 4.892421 4.996616 4.154606 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159467 8.837179 3.391242 1.079588 42 H 3.350063 4.695240 7.061118 4.014597 5.210200 43 H 7.542368 8.249847 2.210084 8.887725 9.511552 44 H 5.392703 4.652203 8.082073 5.858642 5.164942 45 H 9.207312 9.450307 2.733278 10.574898 10.795524 46 H 7.330113 6.545233 2.659114 8.569870 7.894908 47 H 11.206155 11.074282 4.641328 12.567712 12.451906 48 H 9.742639 8.743317 4.614765 10.953826 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761731 8.799862 0.000000 24 C 7.889496 2.532270 9.736537 0.000000 25 C 2.086654 7.655516 5.204225 8.115828 0.000000 26 C 8.910455 3.019374 11.032941 1.398951 9.210014 27 C 8.126258 3.764532 9.687881 1.398626 8.015454 28 C 9.991236 4.399000 12.128453 2.417414 10.087856 29 C 9.296237 4.943702 10.913590 2.418030 9.005877 30 C 10.170394 5.203059 12.078937 2.792512 9.998610 31 C 11.424567 6.606479 13.343501 4.219359 11.110364 32 H 4.767751 4.222083 4.827316 5.677456 5.908662 33 H 3.239187 3.779426 6.088763 4.654224 3.879718 34 H 2.642705 4.402554 5.188259 5.930543 4.126456 35 H 6.314930 4.844158 5.705707 4.822747 6.493044 36 H 5.973252 5.788577 4.299588 6.342466 6.424433 37 H 6.864151 4.693258 5.910811 5.330223 7.509999 38 H 3.744633 5.589165 5.043350 5.593856 3.222445 39 H 4.669774 7.182503 3.363347 7.317106 4.217488 40 H 4.587824 8.500841 2.156269 9.957262 5.816602 41 H 5.637125 9.353547 2.136792 9.739873 5.278689 42 H 1.077124 6.819317 4.894618 8.231671 3.143080 43 H 7.507768 1.076271 9.767085 2.938355 8.439201 44 H 3.127448 8.503158 5.729772 8.726128 1.077030 45 H 9.005032 2.721331 11.277822 2.156389 9.523252 46 H 7.544243 4.025674 8.785907 2.139168 7.330760 47 H 10.825756 5.057555 13.115262 3.397043 10.980281 48 H 9.665354 5.881906 11.063416 3.397907 9.161321 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366735 33 H 5.700700 4.999825 6.808011 6.231092 7.041174 34 H 6.923216 6.443515 8.159199 7.755368 8.531007 35 H 6.172948 4.573607 7.098121 5.754569 6.922981 36 H 7.650972 6.267276 8.691239 7.496015 8.627383 37 H 6.514721 5.462727 7.588455 6.702730 7.674120 38 H 6.891067 5.291586 7.754829 6.369165 7.531026 39 H 8.694449 6.920959 9.574789 7.990971 9.265925 40 H 11.121556 10.208008 12.351325 11.532239 12.544061 41 H 11.112948 9.385135 12.036479 10.454505 11.740946 42 H 9.187471 8.623218 10.347430 9.848496 10.652735 43 H 2.910400 4.307465 4.243384 5.305602 5.282746 44 H 9.823170 8.485871 10.599478 9.368176 10.394074 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358917 3.320354 0.000000 34 H 9.900588 2.562852 1.772888 0.000000 35 H 8.158440 3.051447 4.241229 4.684683 0.000000 36 H 9.896340 2.503586 4.718168 4.514453 1.770872 37 H 8.971604 2.478917 4.893475 4.822194 1.768348 38 H 8.703049 4.021760 2.542108 3.481322 3.451794 39 H 10.411926 4.275009 4.487698 4.651919 3.447660 40 H 13.897046 4.515760 6.118435 4.701827 6.461010 41 H 12.878488 5.762683 6.552193 6.205037 5.489089 42 H 11.953065 4.685811 3.631674 2.541023 6.706778 43 H 6.615913 5.155744 4.595150 5.162652 5.902270 44 H 11.418266 6.842987 4.766720 5.174416 7.102120 45 H 4.570566 6.835337 5.862813 6.895531 6.658305 46 H 4.585395 5.543562 4.556015 5.982296 3.686161 47 H 2.667186 8.938090 7.672391 8.974655 8.124936 48 H 2.667297 8.013402 6.746980 8.315273 5.951587 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932973 4.791239 0.000000 39 H 3.055444 4.604975 2.384969 0.000000 40 H 4.984581 6.186022 5.968009 4.938623 0.000000 41 H 4.434140 6.199476 4.709912 2.494028 4.285751 42 H 6.207924 6.989133 4.556787 5.337890 4.230135 43 H 6.830525 5.666494 6.564198 8.234046 9.338799 44 H 7.101537 8.264564 3.739656 4.574159 6.584462 45 H 7.985984 6.764684 7.383937 9.193950 11.159245 46 H 5.410252 4.810023 4.430540 5.916681 9.453738 47 H 9.686103 8.518105 8.764777 10.624371 13.251025 48 H 7.716477 7.080986 6.490624 7.973153 11.870860 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392408 7.465841 0.000000 44 H 5.474071 4.155702 9.290468 0.000000 45 H 11.551913 9.162480 2.247668 10.213693 0.000000 46 H 8.373044 8.100852 4.775002 7.773746 4.281633 47 H 13.082141 11.137048 4.691923 11.499580 2.448973 48 H 10.396480 10.303150 6.323591 9.414941 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656196476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258001616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003266 -0.000001997 2 9 0.000000328 -0.000003479 -0.000000794 3 9 0.000000177 -0.000000130 -0.000000624 4 8 -0.000000284 0.000001370 0.000000586 5 7 -0.000000674 -0.000001738 0.000003099 6 7 0.000000138 0.000000338 -0.000001256 7 7 -0.000001092 -0.000000436 0.000003669 8 7 -0.000001304 -0.000002604 0.000005011 9 7 -0.000000445 0.000005042 0.000000487 10 6 0.000000032 -0.000000470 -0.000000009 11 6 0.000000492 -0.000000473 -0.000001697 12 6 -0.000000067 -0.000001819 0.000001445 13 6 0.000000044 -0.000000253 -0.000000236 14 6 0.000000701 0.000000973 -0.000003193 15 6 0.000000741 -0.000001104 -0.000002043 16 6 0.000000296 -0.000001836 -0.000000594 17 6 -0.000000176 0.000001387 0.000000073 18 6 0.000000303 -0.000000753 -0.000001356 19 6 0.000000184 -0.000001862 -0.000000776 20 6 0.000000041 0.000001440 0.000000003 21 6 -0.000000446 -0.000002987 0.000003759 22 6 0.000000540 -0.000002514 -0.000001606 23 6 0.000000091 -0.000000178 -0.000000515 24 6 0.000000274 0.000000591 -0.000000901 25 6 -0.000000870 -0.000000266 0.000005529 26 6 0.000000274 -0.000000071 -0.000001019 27 6 -0.000000060 0.000002482 -0.000000698 28 6 -0.000000015 0.000001034 -0.000000468 29 6 -0.000000170 0.000003563 -0.000000084 30 6 -0.000000101 0.000002948 -0.000000365 31 6 -0.000000239 0.000004180 0.000000214 32 1 0.000000703 -0.000001864 -0.000002445 33 1 -0.000000311 -0.000001626 0.000001689 34 1 -0.000000014 -0.000003336 0.000000667 35 1 0.000000460 0.000002228 -0.000002651 36 1 0.000000693 0.000001318 -0.000003233 37 1 0.000001019 0.000000738 -0.000004534 38 1 -0.000000488 0.000001458 0.000001977 39 1 -0.000000233 0.000002590 0.000000482 40 1 0.000000459 -0.000003109 -0.000001053 41 1 -0.000000264 0.000002698 0.000000187 42 1 -0.000000505 -0.000004283 0.000003041 43 1 0.000000611 -0.000003349 -0.000001683 44 1 -0.000001481 0.000000388 0.000006254 45 1 0.000000395 -0.000001503 -0.000001353 46 1 -0.000000073 0.000002944 -0.000000471 47 1 0.000000154 0.000000550 -0.000000661 48 1 -0.000000335 0.000005047 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000065 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 19 20 23 DE= 6.87D-11 DEPred=-2.29D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.65D-04 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00263 0.00327 0.00411 0.00618 Eigenvalues --- 0.00784 0.00986 0.01410 0.01426 0.01600 Eigenvalues --- 0.01774 0.01847 0.01931 0.02108 0.02118 Eigenvalues --- 0.02179 0.02186 0.02198 0.02223 0.02226 Eigenvalues --- 0.02230 0.02244 0.02256 0.02260 0.02285 Eigenvalues --- 0.02296 0.02315 0.02319 0.02332 0.02427 Eigenvalues --- 0.02501 0.02535 0.02642 0.03191 0.03992 Eigenvalues --- 0.04921 0.04960 0.05194 0.05495 0.05651 Eigenvalues --- 0.05727 0.05747 0.05930 0.06170 0.06449 Eigenvalues --- 0.07664 0.08165 0.08400 0.09279 0.12561 Eigenvalues --- 0.15328 0.15468 0.15672 0.15975 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16017 0.16045 0.16084 0.16754 0.17057 Eigenvalues --- 0.17988 0.19367 0.19897 0.21933 0.22059 Eigenvalues --- 0.22667 0.22977 0.23271 0.23911 0.24071 Eigenvalues --- 0.24286 0.24577 0.24809 0.25000 0.25066 Eigenvalues --- 0.25086 0.25437 0.25902 0.26111 0.27757 Eigenvalues --- 0.28256 0.29340 0.29565 0.30127 0.31522 Eigenvalues --- 0.32869 0.33445 0.34191 0.34812 0.34955 Eigenvalues --- 0.34976 0.35033 0.35119 0.35371 0.35787 Eigenvalues --- 0.35928 0.35936 0.35960 0.36028 0.36077 Eigenvalues --- 0.36150 0.36306 0.36363 0.36493 0.36611 Eigenvalues --- 0.37507 0.41365 0.42179 0.42904 0.43367 Eigenvalues --- 0.43745 0.45166 0.45960 0.46019 0.47059 Eigenvalues --- 0.47171 0.47415 0.47994 0.48194 0.48334 Eigenvalues --- 0.48635 0.49655 0.49963 0.51290 0.52560 Eigenvalues --- 0.53393 0.53732 0.55801 0.57200 0.61004 Eigenvalues --- 0.64020 0.65769 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.13736763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47424 0.52576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 -0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 0.00000 -0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 -0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95411 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 0.00000 1.89513 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.022832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568453 2.601292 2 9 0 -3.556834 -0.948634 1.732520 3 9 0 -6.924170 -0.956232 -1.508435 4 8 0 -0.782463 0.317872 -1.213062 5 7 0 -2.185517 1.986127 0.811776 6 7 0 1.563811 -1.043260 0.235925 7 7 0 -1.977174 2.728114 -0.296792 8 7 0 -3.799986 3.456469 0.806341 9 7 0 8.661258 0.770463 -1.745180 10 6 0 -1.503147 -0.183675 -0.114880 11 6 0 -0.863789 -1.545505 0.272729 12 6 0 -1.377439 0.813513 1.056466 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473133 -0.935644 15 6 0 0.492090 -1.363912 0.888198 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407404 -0.218014 -1.795944 18 6 0 2.656645 -0.934455 1.064370 19 6 0 -5.260752 -0.965004 0.137145 20 6 0 -4.734535 -0.403543 -2.158104 21 6 0 -3.281058 2.423670 1.445422 22 6 0 2.397080 -1.182593 2.384950 23 6 0 -5.637963 -0.774181 -1.179999 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970383 3.596937 -0.251944 26 6 0 5.120797 -0.537364 1.252848 27 6 0 4.031244 -0.254680 -0.876982 28 6 0 6.331899 -0.191512 0.686084 29 6 0 5.237744 0.091831 -1.455190 30 6 0 6.396816 0.125694 -0.674841 31 6 0 7.646050 0.481585 -1.265309 32 1 0 -1.518436 -1.986329 1.025272 33 1 0 -0.334414 1.113623 1.139827 34 1 0 -1.701168 0.378214 1.996735 35 1 0 -0.098820 -2.050044 -1.675090 36 1 0 -1.754760 -2.608250 -1.388294 37 1 0 -0.394645 -3.447277 -0.632364 38 1 0 -1.022500 1.255023 -1.303298 39 1 0 -2.679154 0.066385 -2.540515 40 1 0 -5.972091 -1.251213 0.896126 41 1 0 -5.068069 -0.265299 -3.175529 42 1 0 -3.649179 1.970914 2.350792 43 1 0 3.071651 -1.160833 3.223305 44 1 0 -3.091773 4.355836 -1.006484 45 1 0 5.088259 -0.786862 2.303839 46 1 0 3.129406 -0.282564 -1.469880 47 1 0 7.228757 -0.167756 1.287748 48 1 0 5.289352 0.337029 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521006 4.240003 6.279423 0.000000 5 N 4.941974 3.367656 6.041167 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075264 4.854509 7 N 5.853848 4.486860 6.286116 2.841857 1.350139 8 N 7.008932 4.507978 5.881382 4.799399 2.183677 9 N 9.329282 12.819183 15.682573 9.469522 11.210191 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544486 2.883049 6.362149 2.398002 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145843 6.360434 2.804771 4.993115 15 C 1.743645 4.156816 7.804548 2.977948 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281985 17 C 6.196666 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249315 9.920273 4.310741 5.660401 19 C 6.519253 2.334272 2.339866 4.850144 4.315249 20 C 7.350510 4.101348 2.349901 4.127035 4.585652 21 C 5.786118 3.395720 5.781114 4.212469 1.339089 22 C 1.710648 5.994121 10.104226 5.030564 5.789288 23 C 7.460991 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622819 11.064995 5.108623 6.659117 25 C 6.973052 4.994421 6.159753 4.057464 2.083800 26 C 4.693866 8.700604 12.364521 6.454504 7.742401 27 C 4.962488 8.054191 10.995999 4.859273 6.820647 28 C 6.064791 9.972728 13.458235 7.381083 8.792286 29 C 6.276922 9.412154 12.207105 6.029312 7.989511 30 C 6.749112 10.296830 13.390822 7.201990 8.906609 31 C 8.172087 11.684909 14.643010 8.430265 10.160592 32 H 2.789243 2.394175 6.058278 3.295624 4.033731 33 H 3.239402 3.871457 7.397464 2.523897 2.072550 34 H 3.183846 2.296483 6.430142 3.339230 2.055263 35 H 4.385289 4.978229 6.914449 2.507561 5.179719 36 H 4.821294 3.967527 5.428296 3.088407 5.112159 37 H 3.909531 4.672828 7.043259 3.829355 5.900394 38 H 5.132304 4.527156 6.305668 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328693 3.894476 40 H 6.937033 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410789 42 H 5.647595 2.985725 5.846999 4.863298 2.123937 43 H 2.442975 6.797372 11.061088 6.059877 6.584576 44 H 7.926610 5.987974 6.569421 4.656259 3.121360 45 H 4.423411 8.665460 12.603991 6.932129 7.926130 46 H 4.890313 7.443441 10.076195 3.966005 6.212996 47 H 6.762499 10.822964 14.448034 8.406517 9.669245 48 H 7.097245 9.893120 12.322256 6.207999 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024476 2.251677 0.000000 9 N 7.588683 10.913590 13.000288 0.000000 10 C 3.204401 2.955724 4.401678 10.338442 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573772 2.420059 3.593955 10.422404 1.543450 13 C 4.635002 3.282226 4.147052 11.755474 1.526406 14 C 2.980255 5.376710 6.881279 10.009901 2.539114 15 C 1.294938 4.924037 6.454819 8.844520 2.525885 16 C 5.503997 4.073992 4.243761 12.872230 2.558086 17 C 5.433462 3.601761 4.519716 12.109181 2.540345 18 C 1.375662 6.061308 7.812482 6.845122 4.388413 19 C 6.825727 4.960777 4.704369 14.155470 3.846243 20 C 6.768292 4.568894 4.955906 13.453478 3.829488 21 C 6.079082 2.197296 1.320752 12.471245 3.520477 22 C 2.309125 6.451315 7.900413 7.753214 4.739067 23 C 7.344576 5.142713 5.022162 14.393508 4.310438 24 C 2.447950 6.832037 8.743935 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062909 4.057659 26 C 3.733927 7.965295 9.784193 4.820109 6.772917 27 C 2.819334 6.733109 8.828044 4.820967 5.587067 28 C 4.864441 8.861769 10.769277 3.501764 7.875884 29 C 4.200724 7.768327 9.905345 3.502154 6.878367 30 C 5.055085 8.777199 10.828792 2.586320 7.925824 31 C 6.447673 9.929318 12.006390 1.159471 9.245207 32 H 3.318538 4.917750 5.905714 10.904195 2.133013 33 H 3.012049 2.714612 4.196466 9.453208 2.150165 34 H 3.972547 3.295220 3.911231 11.024321 2.194049 35 H 2.725790 5.315892 7.083630 9.203213 2.808865 36 H 4.012505 5.451387 6.766106 10.956117 2.750174 37 H 3.220059 6.383765 7.831215 10.051720 3.485350 38 H 3.786861 2.023475 4.124484 9.705937 1.926968 39 H 5.190634 3.551319 4.893912 11.390049 2.707254 40 H 7.567624 5.763459 5.185401 15.006618 4.704597 41 H 7.498339 5.176995 5.595970 13.842439 4.699245 42 H 6.382255 3.221592 2.148243 13.029387 3.915003 43 H 3.348409 7.280496 8.624418 7.723953 5.746920 44 H 7.236593 2.096538 2.144005 12.309927 4.891405 45 H 4.094355 8.308952 9.962393 5.620154 7.047033 46 H 2.437112 6.042969 8.196220 5.637911 4.827665 47 H 5.827902 9.779877 11.618947 3.482953 8.843854 48 H 4.827374 7.962457 10.164607 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483203 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431662 5.994505 5.375213 22 C 3.902108 4.471722 6.136362 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158045 6.496366 24 C 4.918915 5.538021 6.991660 5.288683 3.573656 25 C 5.581911 3.463648 3.998927 6.491365 6.156189 26 C 6.147540 6.640068 8.275348 6.579054 4.716045 27 C 5.191282 5.842354 7.011919 5.292845 4.107537 28 C 7.333627 7.783390 9.376163 7.637272 5.959760 29 C 6.549448 7.112656 8.277428 6.556570 5.489252 30 C 7.510472 7.994346 9.381570 7.631568 6.287114 31 C 8.882118 9.323313 10.679012 8.929406 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167197 2.623853 34 H 2.715528 1.085537 2.893333 4.193911 3.012347 35 H 2.152612 4.158873 3.519317 1.086965 2.718529 36 H 2.163852 4.222285 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727420 38 H 3.217453 2.426808 2.678846 3.754481 3.735700 39 H 3.715922 3.897555 2.124791 3.557361 4.884527 40 H 5.154608 5.039805 3.415750 5.645339 6.465168 41 H 5.586178 5.717899 3.413973 5.322750 6.973966 42 H 4.943879 2.859311 3.756709 6.230373 5.514558 43 H 4.933716 5.328005 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780868 7.211966 7.010664 45 H 6.334653 6.776607 8.535243 6.906697 4.843738 46 H 4.536222 5.281616 6.177580 4.507733 3.699362 47 H 8.271502 8.665044 10.352891 8.619772 6.853693 48 H 7.009063 7.573969 8.532548 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183409 6.832168 4.136894 4.805323 22 C 6.630134 7.218194 1.368531 7.983881 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885412 7.713649 1.466523 9.229004 9.082051 25 C 4.524880 4.138693 7.343681 5.119423 4.769646 26 C 9.089183 9.062413 2.503048 10.450083 10.429769 27 C 8.086098 7.495286 2.473957 9.374123 8.860153 28 C 10.280435 10.050632 3.768628 11.631388 11.428050 29 C 9.401585 8.657407 3.750136 10.671028 10.009287 30 C 10.425307 9.874095 4.258832 11.736602 11.242204 31 C 11.767859 11.088276 5.685661 13.063117 12.444252 32 H 2.762134 3.828107 4.305725 3.979548 4.793995 33 H 4.117596 4.453681 3.625845 5.440116 5.704315 34 H 2.948122 4.201326 4.645744 4.234731 5.203378 35 H 4.561432 3.783870 4.042495 5.577369 4.943089 36 H 3.386639 2.934390 5.317673 4.161634 3.785816 37 H 4.563281 4.567141 4.301576 5.516595 5.516054 38 H 3.950528 2.846104 4.892420 4.996616 4.154605 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350067 4.695240 7.061123 4.014601 5.210200 43 H 7.542368 8.249843 2.210084 8.887725 9.511550 44 H 5.392704 4.652200 8.082075 5.858643 5.164938 45 H 9.207303 9.450297 2.733279 10.574891 10.795516 46 H 7.330136 6.545255 2.659115 8.569889 7.894926 47 H 11.206152 11.074277 4.641329 12.567709 12.451901 48 H 9.742661 8.743338 4.614766 10.953845 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761732 8.799862 0.000000 24 C 7.889509 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204224 8.115840 0.000000 26 C 8.910442 3.019373 11.032939 1.398951 9.209997 27 C 8.126307 3.764533 9.687892 1.398626 8.015510 28 C 9.991232 4.398999 12.128453 2.417414 10.087849 29 C 9.296289 4.943703 10.913601 2.418031 9.005938 30 C 10.170420 5.203059 12.078943 2.792512 9.998639 31 C 11.424598 6.606479 13.343508 4.219360 11.110399 32 H 4.767751 4.222082 4.827321 5.677456 5.908663 33 H 3.239185 3.779417 6.088762 4.654238 3.879718 34 H 2.642705 4.402552 5.188257 5.930555 4.126456 35 H 6.314930 4.844162 5.705703 4.822747 6.493044 36 H 5.973253 5.788579 4.299588 6.342464 6.424437 37 H 6.864153 4.693262 5.910814 5.330215 7.510000 38 H 3.744634 5.589156 5.043349 5.593862 3.222446 39 H 4.669772 7.182499 3.363347 7.317107 4.217484 40 H 4.587827 8.500842 2.156269 9.957267 5.816604 41 H 5.637122 9.353545 2.136792 9.739875 5.278684 42 H 1.077124 6.819312 4.894619 8.231683 3.143079 43 H 7.507759 1.076271 9.767085 2.938355 8.439188 44 H 3.127449 8.503148 5.729770 8.726140 1.077030 45 H 9.004991 2.721329 11.277816 2.156389 9.523205 46 H 7.544318 4.025676 8.785924 2.139168 7.330847 47 H 10.825736 5.057554 13.115258 3.397043 10.980256 48 H 9.665429 5.881907 11.063433 3.397907 9.161411 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700689 4.999873 6.808009 6.231140 7.041199 34 H 6.923211 6.443550 8.159201 7.755404 8.531027 35 H 6.172959 4.573590 7.098129 5.754554 6.922977 36 H 7.650980 6.267262 8.691245 7.496001 8.627379 37 H 6.514732 5.462692 7.588459 6.702696 7.674104 38 H 6.891054 5.291622 7.754823 6.369202 7.531041 39 H 8.694443 6.920972 9.574786 7.990985 9.265931 40 H 11.121556 10.208021 12.351326 11.532252 12.544069 41 H 11.112945 9.385144 12.036477 10.454515 11.740950 42 H 9.187459 8.623264 10.347428 9.848545 10.652760 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823151 8.485929 10.599470 9.368240 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358945 3.320351 0.000000 34 H 9.900611 2.562849 1.772888 0.000000 35 H 8.158435 3.051447 4.241232 4.684683 0.000000 36 H 9.896335 2.503585 4.718169 4.514450 1.770872 37 H 8.971586 2.478918 4.893475 4.822193 1.768347 38 H 8.703068 4.021760 2.542108 3.481321 3.451793 39 H 10.411934 4.275013 4.487697 4.651916 3.447659 40 H 13.897056 4.515763 6.118435 4.701825 6.461006 41 H 12.878494 5.762688 6.552192 6.205034 5.489087 42 H 11.953095 4.685813 3.631673 2.541023 6.706778 43 H 6.615914 5.155743 4.595139 5.162648 5.902275 44 H 11.418303 6.842988 4.766721 5.174416 7.102119 45 H 4.570566 6.835340 5.862777 6.895508 6.658325 46 H 4.585395 5.543558 4.556090 5.982348 3.686127 47 H 2.667186 8.938092 7.672377 8.974647 8.124949 48 H 2.667297 8.013398 6.747045 8.315321 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932977 4.791240 0.000000 39 H 3.055452 4.604980 2.384967 0.000000 40 H 4.984576 6.186023 5.968010 4.938623 0.000000 41 H 4.434146 6.199482 4.709911 2.494028 4.285751 42 H 6.207925 6.989135 4.556788 5.337889 4.230140 43 H 6.830527 5.666499 6.564187 8.234041 9.338800 44 H 7.101541 8.264565 3.739657 4.574155 6.584463 45 H 7.986001 6.764713 7.383908 9.193938 11.159239 46 H 5.410227 4.809967 4.430603 5.916704 9.453756 47 H 9.686114 8.518119 8.764762 10.624364 13.251024 48 H 7.716455 7.080938 6.490679 7.973175 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392406 7.465833 0.000000 44 H 5.474065 4.155702 9.290454 0.000000 45 H 11.551905 9.162443 2.247661 10.213644 0.000000 46 H 8.373060 8.100920 4.775005 7.773838 4.281633 47 H 13.082136 11.137031 4.691920 11.499553 2.448972 48 H 10.396496 10.303218 6.323594 9.415037 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652246145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254051292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2462 992. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003333 -0.000002002 2 9 0.000000365 -0.000003472 -0.000000867 3 9 0.000000145 -0.000000139 -0.000000629 4 8 -0.000000236 0.000001366 0.000000557 5 7 -0.000000498 -0.000001875 0.000002961 6 7 0.000000255 0.000000159 -0.000001346 7 7 -0.000000921 -0.000000190 0.000004044 8 7 -0.000001026 -0.000002149 0.000005020 9 7 -0.000000387 0.000005122 0.000000467 10 6 0.000000023 -0.000000362 -0.000000008 11 6 0.000000516 -0.000000615 -0.000001782 12 6 -0.000000204 -0.000001754 0.000001393 13 6 0.000000022 -0.000000302 -0.000000110 14 6 0.000000659 0.000000992 -0.000003147 15 6 0.000000522 -0.000001007 -0.000001904 16 6 0.000000272 -0.000001855 -0.000000597 17 6 -0.000000172 0.000001363 0.000000024 18 6 0.000000378 -0.000000635 -0.000001272 19 6 0.000000265 -0.000001841 -0.000000766 20 6 0.000000007 0.000001442 -0.000000036 21 6 -0.000000620 -0.000003062 0.000003668 22 6 0.000000557 -0.000002473 -0.000001707 23 6 0.000000113 -0.000000183 -0.000000456 24 6 0.000000171 0.000000571 -0.000000955 25 6 -0.000001291 -0.000000635 0.000005288 26 6 0.000000294 -0.000000091 -0.000001007 27 6 -0.000000009 0.000002489 -0.000000621 28 6 0.000000089 0.000001047 -0.000000607 29 6 -0.000000182 0.000003617 -0.000000104 30 6 -0.000000111 0.000002951 -0.000000244 31 6 -0.000000365 0.000004053 0.000000253 32 1 0.000000657 -0.000001868 -0.000002457 33 1 -0.000000315 -0.000001636 0.000001676 34 1 0.000000006 -0.000003288 0.000000742 35 1 0.000000484 0.000002245 -0.000002666 36 1 0.000000681 0.000001320 -0.000003245 37 1 0.000001017 0.000000742 -0.000004522 38 1 -0.000000501 0.000001436 0.000001957 39 1 -0.000000241 0.000002593 0.000000462 40 1 0.000000450 -0.000003102 -0.000001066 41 1 -0.000000233 0.000002698 0.000000177 42 1 -0.000000505 -0.000004359 0.000003132 43 1 0.000000610 -0.000003382 -0.000001682 44 1 -0.000001466 0.000000362 0.000006298 45 1 0.000000390 -0.000001537 -0.000001327 46 1 -0.000000042 0.000002983 -0.000000480 47 1 0.000000114 0.000000520 -0.000000670 48 1 -0.000000345 0.000005072 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000026 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 19 20 24 DE= -8.19D-11 DEPred=-2.02D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 8.73D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00117 0.00269 0.00359 0.00403 0.00621 Eigenvalues --- 0.00788 0.00990 0.01403 0.01425 0.01598 Eigenvalues --- 0.01773 0.01847 0.01932 0.02108 0.02118 Eigenvalues --- 0.02180 0.02186 0.02194 0.02223 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02261 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02428 Eigenvalues --- 0.02497 0.02535 0.02608 0.03190 0.03984 Eigenvalues --- 0.04916 0.04952 0.05181 0.05507 0.05662 Eigenvalues --- 0.05742 0.05771 0.05939 0.06187 0.06410 Eigenvalues --- 0.07664 0.08129 0.08408 0.09273 0.12657 Eigenvalues --- 0.15320 0.15427 0.15635 0.15977 0.15990 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16019 0.16041 0.16079 0.16825 0.17047 Eigenvalues --- 0.17933 0.19285 0.19885 0.21954 0.22051 Eigenvalues --- 0.22661 0.22909 0.23275 0.23884 0.24090 Eigenvalues --- 0.24295 0.24514 0.24758 0.24991 0.25063 Eigenvalues --- 0.25101 0.25420 0.25904 0.26179 0.27701 Eigenvalues --- 0.28301 0.29371 0.29545 0.30188 0.31462 Eigenvalues --- 0.32891 0.33441 0.34180 0.34906 0.34962 Eigenvalues --- 0.34977 0.35053 0.35127 0.35401 0.35793 Eigenvalues --- 0.35930 0.35941 0.35963 0.36028 0.36077 Eigenvalues --- 0.36152 0.36307 0.36363 0.36492 0.36615 Eigenvalues --- 0.37691 0.41394 0.42180 0.42907 0.43391 Eigenvalues --- 0.43774 0.45132 0.45912 0.45964 0.47067 Eigenvalues --- 0.47191 0.47423 0.47996 0.48231 0.48338 Eigenvalues --- 0.48641 0.49661 0.49966 0.51717 0.52487 Eigenvalues --- 0.53388 0.53753 0.55861 0.57187 0.60804 Eigenvalues --- 0.64030 0.65720 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.92525482D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65403 0.34597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 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-3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.789911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568454 2.601295 2 9 0 -3.556835 -0.948631 1.732521 3 9 0 -6.924170 -0.956231 -1.508436 4 8 0 -0.782462 0.317867 -1.213062 5 7 0 -2.185514 1.986128 0.811772 6 7 0 1.563810 -1.043261 0.235928 7 7 0 -1.977168 2.728113 -0.296797 8 7 0 -3.799982 3.456471 0.806332 9 7 0 8.661253 0.770472 -1.745181 10 6 0 -1.503146 -0.183677 -0.114880 11 6 0 -0.863790 -1.545506 0.272733 12 6 0 -1.377438 0.813513 1.056465 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773884 -2.473138 -0.935639 15 6 0 0.492090 -1.363913 0.888201 16 6 0 -3.929419 -0.769889 0.444907 17 6 0 -3.407403 -0.218017 -1.795944 18 6 0 2.656645 -0.934457 1.064372 19 6 0 -5.260752 -0.965002 0.137145 20 6 0 -4.734534 -0.403546 -2.158104 21 6 0 -3.281056 2.423672 1.445415 22 6 0 2.397080 -1.182594 2.384952 23 6 0 -5.637963 -0.774181 -1.179999 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970376 3.596938 -0.251951 26 6 0 5.120799 -0.537380 1.252845 27 6 0 4.031238 -0.254662 -0.876977 28 6 0 6.331901 -0.191525 0.686080 29 6 0 5.237737 0.091852 -1.455185 30 6 0 6.396813 0.125699 -0.674841 31 6 0 7.646045 0.481593 -1.265310 32 1 0 -1.518437 -1.986329 1.025277 33 1 0 -0.334413 1.113622 1.139826 34 1 0 -1.701168 0.378216 1.996734 35 1 0 -0.098823 -2.050049 -1.675086 36 1 0 -1.754763 -2.608257 -1.388286 37 1 0 -0.394646 -3.447281 -0.632356 38 1 0 -1.022496 1.255018 -1.303299 39 1 0 -2.679152 0.066379 -2.540515 40 1 0 -5.972092 -1.251209 0.896127 41 1 0 -5.068068 -0.265303 -3.175530 42 1 0 -3.649179 1.970918 2.350785 43 1 0 3.071652 -1.160833 3.223306 44 1 0 -3.091764 4.355835 -1.006493 45 1 0 5.088265 -0.786894 2.303832 46 1 0 3.129397 -0.282534 -1.469872 47 1 0 7.228761 -0.167782 1.287740 48 1 0 5.289342 0.337064 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941976 3.367656 6.041167 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075261 4.854506 7 N 5.853850 4.486861 6.286118 2.841857 1.350139 8 N 7.008935 4.507978 5.881381 4.799397 2.183677 9 N 9.329282 12.819181 15.682568 9.469517 11.210182 10 C 3.787832 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384609 3.809194 12 C 3.544489 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145844 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289309 16 C 5.209065 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249316 9.920273 4.310740 5.660399 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585653 21 C 5.786121 3.395720 5.781113 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030564 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622819 11.064994 5.108621 6.659113 25 C 6.973054 4.994422 6.159755 4.057464 2.083801 26 C 4.693866 8.700607 12.364522 6.454505 7.742406 27 C 4.962487 8.054186 10.995995 4.859264 6.820631 28 C 6.064791 9.972730 13.458235 7.381082 8.792288 29 C 6.276922 9.412150 12.207100 6.029303 7.989495 30 C 6.749112 10.296829 13.390819 7.201985 8.906601 31 C 8.172087 11.684907 14.643006 8.430259 10.160583 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239404 3.871457 7.397465 2.523897 2.072550 34 H 3.183850 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978229 6.914447 2.507560 5.179717 36 H 4.821292 3.967526 5.428296 3.088409 5.112160 37 H 3.909529 4.672830 7.043261 3.829355 5.900394 38 H 5.132305 4.527156 6.305669 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328693 3.894476 40 H 6.937036 2.573825 2.602957 5.817469 4.982533 41 H 8.298027 5.180707 2.588764 4.749504 5.410789 42 H 5.647600 2.985723 5.846995 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059877 6.584577 44 H 7.926612 5.987975 6.569424 4.656258 3.121360 45 H 4.423412 8.665466 12.603994 6.932134 7.926144 46 H 4.890312 7.443433 10.076188 3.965989 6.212970 47 H 6.762499 10.822968 14.448035 8.406519 9.669253 48 H 7.097244 9.893113 12.322248 6.207986 8.342727 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588683 10.913578 13.000276 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452841 5.824580 10.008105 1.553577 12 C 3.573770 2.420059 3.593955 10.422398 1.543450 13 C 4.635001 3.282228 4.147051 11.755470 1.526406 14 C 2.980257 5.376711 6.881278 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503996 4.073994 4.243761 12.872227 2.558087 17 C 5.433460 3.601763 4.519715 12.109176 2.540344 18 C 1.375662 6.061305 7.812481 6.845122 4.388413 19 C 6.825726 4.960778 4.704369 14.155467 3.846243 20 C 6.768291 4.568896 4.955905 13.453473 3.829488 21 C 6.079080 2.197296 1.320752 12.471235 3.520476 22 C 2.309125 6.451314 7.900414 7.753214 4.739067 23 C 7.344575 5.142715 5.022161 14.393503 4.310438 24 C 2.447950 6.832031 8.743930 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062895 4.057659 26 C 3.733927 7.965298 9.784199 4.820108 6.772919 27 C 2.819334 6.733089 8.828025 4.820966 5.587060 28 C 4.864440 8.861770 10.769280 3.501764 7.875885 29 C 4.200723 7.768307 9.905325 3.502154 6.878360 30 C 5.055084 8.777188 10.828783 2.586319 7.925820 31 C 6.447672 9.929306 12.006379 1.159471 9.245203 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012047 2.714611 4.196467 9.453201 2.150165 34 H 3.972546 3.295220 3.911231 11.024316 2.194049 35 H 2.725793 5.315891 7.083628 9.203216 2.808864 36 H 4.012507 5.451390 6.766106 10.956120 2.750175 37 H 3.220059 6.383765 7.831215 10.051722 3.485350 38 H 3.786857 2.023475 4.124483 9.705928 1.926969 39 H 5.190632 3.551320 4.893911 11.390043 2.707253 40 H 7.567624 5.763461 5.185400 15.006615 4.704597 41 H 7.498338 5.176997 5.595969 13.842434 4.699245 42 H 6.382253 3.221592 2.148243 13.029380 3.915002 43 H 3.348409 7.280495 8.624420 7.723953 5.746921 44 H 7.236589 2.096538 2.144005 12.309911 4.891406 45 H 4.094354 8.308965 9.962409 5.620155 7.047038 46 H 2.437112 6.042938 8.196191 5.637911 4.827653 47 H 5.827902 9.779883 11.618956 3.482954 8.843857 48 H 4.827374 7.962428 10.164578 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396508 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853590 5.815359 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375213 22 C 3.902108 4.471723 6.136363 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158045 6.496366 24 C 4.918914 5.538019 6.991659 5.288683 3.573656 25 C 5.581911 3.463648 3.998928 6.491365 6.156189 26 C 6.147540 6.640073 8.275350 6.579051 4.716045 27 C 5.191282 5.842343 7.011913 5.292851 4.107537 28 C 7.333627 7.783392 9.376163 7.637270 5.959760 29 C 6.549448 7.112645 8.277422 6.556575 5.489251 30 C 7.510471 7.994341 9.381567 7.631570 6.287114 31 C 8.882117 9.323308 10.679008 8.929408 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193911 3.012347 35 H 2.152612 4.158872 3.519315 1.086965 2.718530 36 H 2.163852 4.222285 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727419 38 H 3.217453 2.426808 2.678847 3.754481 3.735699 39 H 3.715922 3.897555 2.124791 3.557361 4.884527 40 H 5.154608 5.039805 3.415750 5.645339 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756707 6.230372 5.514558 43 H 4.933716 5.328006 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334652 6.776618 8.535247 6.906691 4.843737 46 H 4.536222 5.281596 6.177571 4.507743 3.699362 47 H 8.271502 8.665050 10.352893 8.619768 6.853693 48 H 7.009063 7.573953 8.532539 6.864857 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183407 6.832167 4.136893 4.805321 22 C 6.630135 7.218194 1.368531 7.983882 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885411 7.713647 1.466523 9.229003 9.082049 25 C 4.524881 4.138694 7.343678 5.119425 4.769648 26 C 9.089185 9.062414 2.503048 10.450084 10.429769 27 C 8.086093 7.495280 2.473957 9.374119 8.860147 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401579 8.657400 3.750135 10.671023 10.009281 30 C 10.425305 9.874090 4.258832 11.736600 11.242200 31 C 11.767856 11.088271 5.685661 13.063114 12.444248 32 H 2.762135 3.828108 4.305725 3.979549 4.793996 33 H 4.117596 4.453681 3.625844 5.440117 5.704315 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561431 3.783867 4.042497 5.577368 4.943086 36 H 3.386639 2.934391 5.317674 4.161633 3.785817 37 H 4.563282 4.567142 4.301575 5.516596 5.516055 38 H 3.950529 2.846105 4.892417 4.996617 4.154606 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350065 4.695238 7.061124 4.014598 5.210198 43 H 7.542369 8.249844 2.210084 8.887727 9.511551 44 H 5.392706 4.652203 8.082071 5.858645 5.164940 45 H 9.207308 9.450300 2.733279 10.574895 10.795518 46 H 7.330128 6.545246 2.659115 8.569882 7.894917 47 H 11.206154 11.074277 4.641329 12.567712 12.451902 48 H 9.742653 8.743329 4.614765 10.953838 10.057221 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889506 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204226 8.115834 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.210001 27 C 8.126291 3.764533 9.687887 1.398626 8.015490 28 C 9.991235 4.399000 12.128453 2.417414 10.087850 29 C 9.296273 4.943703 10.913596 2.418030 9.005916 30 C 10.170413 5.203059 12.078940 2.792512 9.998628 31 C 11.424589 6.606479 13.343505 4.219360 11.110386 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654235 3.879717 34 H 2.642705 4.402554 5.188257 5.930554 4.126456 35 H 6.314929 4.844163 5.705701 4.822749 6.493042 36 H 5.973253 5.788578 4.299588 6.342465 6.424439 37 H 6.864153 4.693260 5.910816 5.330215 7.510001 38 H 3.744632 5.589155 5.043350 5.593857 3.222446 39 H 4.669771 7.182498 3.363347 7.317104 4.217485 40 H 4.587826 8.500844 2.156269 9.957267 5.816606 41 H 5.637121 9.353545 2.136792 9.739873 5.278686 42 H 1.077124 6.819315 4.894616 8.231682 3.143079 43 H 7.507761 1.076271 9.767086 2.938355 8.439188 44 H 3.127449 8.503147 5.729773 8.726133 1.077030 45 H 9.005007 2.721330 11.277819 2.156389 9.523220 46 H 7.544293 4.025675 8.785917 2.139168 7.330816 47 H 10.825745 5.057555 13.115260 3.397043 10.980263 48 H 9.665404 5.881907 11.063425 3.397907 9.161379 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999859 6.808012 6.231127 7.041193 34 H 6.923216 6.443541 8.159204 7.755394 8.531024 35 H 6.172958 4.573598 7.098128 5.754560 6.922980 36 H 7.650978 6.267268 8.691243 7.496006 8.627381 37 H 6.514725 5.462701 7.588455 6.702704 7.674106 38 H 6.891055 5.291608 7.754823 6.369187 7.531034 39 H 8.694443 6.920965 9.574784 7.990977 9.265926 40 H 11.121558 10.208017 12.351328 11.532248 12.544067 41 H 11.112945 9.385138 12.036476 10.454509 11.740946 42 H 9.187467 8.623251 10.347432 9.848531 10.652755 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823154 8.485907 10.599470 9.368216 10.394092 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358938 3.320351 0.000000 34 H 9.900607 2.562848 1.772888 0.000000 35 H 8.158438 3.051447 4.241232 4.684682 0.000000 36 H 9.896337 2.503584 4.718170 4.514450 1.770872 37 H 8.971588 2.478919 4.893474 4.822193 1.768347 38 H 8.703059 4.021760 2.542107 3.481321 3.451792 39 H 10.411928 4.275013 4.487697 4.651916 3.447656 40 H 13.897053 4.515764 6.118435 4.701825 6.461004 41 H 12.878489 5.762689 6.552192 6.205034 5.489084 42 H 11.953089 4.685812 3.631674 2.541023 6.706776 43 H 6.615914 5.155743 4.595140 5.162650 5.902276 44 H 11.418288 6.842988 4.766720 5.174416 7.102118 45 H 4.570566 6.835339 5.862790 6.895519 6.658320 46 H 4.585395 5.543559 4.556067 5.982332 3.686140 47 H 2.667186 8.938091 7.672384 8.974654 8.124946 48 H 2.667297 8.013399 6.747026 8.315308 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791240 0.000000 39 H 3.055454 4.604980 2.384969 0.000000 40 H 4.984575 6.186025 5.968010 4.938623 0.000000 41 H 4.434147 6.199483 4.709913 2.494028 4.285751 42 H 6.207923 6.989134 4.556787 5.337887 4.230137 43 H 6.830526 5.666497 6.564186 8.234040 9.338802 44 H 7.101543 8.264566 3.739656 4.574157 6.584466 45 H 7.985996 6.764700 7.383915 9.193940 11.159244 46 H 5.410236 4.809982 4.430579 5.916693 9.453750 47 H 9.686110 8.518111 8.764764 10.624364 13.251026 48 H 7.716464 7.080950 6.490659 7.973164 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474068 4.155702 9.290454 0.000000 45 H 11.551907 9.162459 2.247664 10.213657 0.000000 46 H 8.373052 8.100898 4.775004 7.773804 4.281633 47 H 13.082136 11.137041 4.691922 11.499559 2.448972 48 H 10.396487 10.303197 6.323593 9.415002 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653744694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255549828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003340 -0.000002010 2 9 0.000000382 -0.000003471 -0.000000910 3 9 0.000000141 -0.000000143 -0.000000622 4 8 -0.000000255 0.000001373 0.000000558 5 7 -0.000000359 -0.000001886 0.000002765 6 7 0.000000398 0.000000121 -0.000001418 7 7 -0.000000914 -0.000000181 0.000004244 8 7 -0.000000990 -0.000001921 0.000004974 9 7 -0.000000418 0.000005106 0.000000495 10 6 0.000000058 -0.000000295 0.000000005 11 6 0.000000493 -0.000000632 -0.000001823 12 6 -0.000000274 -0.000001712 0.000001381 13 6 0.000000009 -0.000000322 -0.000000099 14 6 0.000000652 0.000000980 -0.000003160 15 6 0.000000394 -0.000001000 -0.000001778 16 6 0.000000254 -0.000001863 -0.000000575 17 6 -0.000000136 0.000001365 0.000000054 18 6 0.000000421 -0.000000580 -0.000001207 19 6 0.000000323 -0.000001840 -0.000000755 20 6 -0.000000033 0.000001441 -0.000000053 21 6 -0.000000657 -0.000003118 0.000003646 22 6 0.000000551 -0.000002458 -0.000001781 23 6 0.000000107 -0.000000187 -0.000000444 24 6 0.000000104 0.000000571 -0.000000964 25 6 -0.000001387 -0.000000810 0.000005273 26 6 0.000000223 -0.000000074 -0.000001019 27 6 -0.000000021 0.000002435 -0.000000528 28 6 0.000000095 0.000001053 -0.000000488 29 6 -0.000000320 0.000003583 -0.000000209 30 6 -0.000000190 0.000002920 -0.000000148 31 6 -0.000000113 0.000004123 0.000000105 32 1 0.000000663 -0.000001872 -0.000002455 33 1 -0.000000312 -0.000001657 0.000001680 34 1 0.000000008 -0.000003274 0.000000762 35 1 0.000000495 0.000002251 -0.000002667 36 1 0.000000677 0.000001325 -0.000003254 37 1 0.000001013 0.000000735 -0.000004512 38 1 -0.000000510 0.000001428 0.000001944 39 1 -0.000000241 0.000002605 0.000000447 40 1 0.000000441 -0.000003105 -0.000001081 41 1 -0.000000215 0.000002705 0.000000170 42 1 -0.000000522 -0.000004392 0.000003198 43 1 0.000000584 -0.000003399 -0.000001698 44 1 -0.000001468 0.000000361 0.000006310 45 1 0.000000397 -0.000001501 -0.000001321 46 1 -0.000000020 0.000002957 -0.000000499 47 1 0.000000123 0.000000556 -0.000000668 48 1 -0.000000316 0.000005043 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 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 19 20 25 DE= 9.09D-13 DEPred=-3.79D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 3.16D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00126 0.00246 0.00346 0.00413 0.00616 Eigenvalues --- 0.00797 0.00989 0.01408 0.01413 0.01596 Eigenvalues --- 0.01770 0.01848 0.01932 0.02107 0.02118 Eigenvalues --- 0.02179 0.02186 0.02198 0.02223 0.02227 Eigenvalues --- 0.02231 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02297 0.02315 0.02319 0.02332 0.02423 Eigenvalues --- 0.02499 0.02534 0.02616 0.03193 0.04003 Eigenvalues --- 0.04920 0.04967 0.05193 0.05504 0.05666 Eigenvalues --- 0.05747 0.05788 0.05932 0.06194 0.06477 Eigenvalues --- 0.07691 0.08178 0.08416 0.09290 0.12610 Eigenvalues --- 0.15319 0.15444 0.15582 0.15975 0.15991 Eigenvalues --- 0.15996 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16021 0.16038 0.16072 0.16759 0.17078 Eigenvalues --- 0.17929 0.19311 0.19867 0.21929 0.22049 Eigenvalues --- 0.22659 0.22988 0.23239 0.23899 0.24088 Eigenvalues --- 0.24283 0.24512 0.24750 0.24997 0.25045 Eigenvalues --- 0.25105 0.25431 0.25891 0.26246 0.27780 Eigenvalues --- 0.28336 0.29341 0.29613 0.30169 0.31602 Eigenvalues --- 0.32961 0.33456 0.34203 0.34925 0.34965 Eigenvalues --- 0.34979 0.35067 0.35127 0.35434 0.35792 Eigenvalues --- 0.35930 0.35941 0.35960 0.36029 0.36083 Eigenvalues --- 0.36156 0.36303 0.36370 0.36494 0.36624 Eigenvalues --- 0.37544 0.41351 0.42184 0.42908 0.43392 Eigenvalues --- 0.43760 0.45014 0.45972 0.46016 0.47035 Eigenvalues --- 0.47181 0.47426 0.48013 0.48236 0.48343 Eigenvalues --- 0.48636 0.49652 0.49986 0.51485 0.52470 Eigenvalues --- 0.53383 0.53741 0.55853 0.57217 0.60912 Eigenvalues --- 0.64237 0.65658 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.96073225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30568 0.69432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 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0.00000 1.92622 A55 2.14123 0.00000 -0.00000 0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 -0.00000 0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06736 0.00000 -0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 -0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 -0.00000 0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07520 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 0.00000 2.10871 A73 2.07321 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0.00000 -0.80930 D7 1.31351 0.00000 -0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 -0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 -0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 -1.01235 D11 1.06292 -0.00000 0.00000 -0.00000 -0.00000 1.06292 D12 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D13 1.96935 -0.00000 0.00000 -0.00000 -0.00000 1.96935 D14 -2.23856 0.00000 0.00000 -0.00000 -0.00000 -2.23856 D15 -0.17093 0.00000 0.00000 -0.00000 -0.00000 -0.17093 D16 -0.02112 -0.00000 -0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 -0.00000 -0.00000 -0.00000 -3.01571 D19 0.13195 -0.00000 -0.00000 0.00000 0.00000 0.13195 D20 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D21 3.13086 -0.00000 -0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13868 0.00000 -0.00000 0.00000 -0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 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D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13921 0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 -0.00000 0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.707272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568454 2.601293 2 9 0 -3.556835 -0.948635 1.732520 3 9 0 -6.924170 -0.956232 -1.508436 4 8 0 -0.782463 0.317870 -1.213061 5 7 0 -2.185515 1.986128 0.811775 6 7 0 1.563811 -1.043261 0.235926 7 7 0 -1.977169 2.728114 -0.296793 8 7 0 -3.799983 3.456471 0.806335 9 7 0 8.661255 0.770468 -1.745181 10 6 0 -1.503147 -0.183676 -0.114880 11 6 0 -0.863789 -1.545506 0.272731 12 6 0 -1.377439 0.813513 1.056467 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773883 -2.473135 -0.935642 15 6 0 0.492090 -1.363912 0.888200 16 6 0 -3.929419 -0.769892 0.444906 17 6 0 -3.407404 -0.218014 -1.795944 18 6 0 2.656645 -0.934456 1.064371 19 6 0 -5.260752 -0.965005 0.137144 20 6 0 -4.734535 -0.403543 -2.158104 21 6 0 -3.281058 2.423671 1.445417 22 6 0 2.397080 -1.182593 2.384951 23 6 0 -5.637963 -0.774181 -1.179999 24 6 0 3.953441 -0.572927 0.482731 25 6 0 -2.970378 3.596938 -0.251947 26 6 0 5.120798 -0.537369 1.252847 27 6 0 4.031241 -0.254673 -0.876980 28 6 0 6.331900 -0.191516 0.686082 29 6 0 5.237741 0.091839 -1.455188 30 6 0 6.396815 0.125696 -0.674841 31 6 0 7.646048 0.481589 -1.265310 32 1 0 -1.518436 -1.986329 1.025275 33 1 0 -0.334414 1.113621 1.139828 34 1 0 -1.701170 0.378214 1.996735 35 1 0 -0.098823 -2.050045 -1.675089 36 1 0 -1.754762 -2.608255 -1.388289 37 1 0 -0.394644 -3.447278 -0.632361 38 1 0 -1.022497 1.255021 -1.303296 39 1 0 -2.679153 0.066384 -2.540514 40 1 0 -5.972092 -1.251214 0.896126 41 1 0 -5.068069 -0.265298 -3.175529 42 1 0 -3.649181 1.970915 2.350787 43 1 0 3.071651 -1.160833 3.223305 44 1 0 -3.091765 4.355837 -1.006488 45 1 0 5.088261 -0.786873 2.303836 46 1 0 3.129402 -0.282554 -1.469878 47 1 0 7.228758 -0.167764 1.287745 48 1 0 5.289348 0.337041 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521006 4.240003 6.279423 0.000000 5 N 4.941975 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075263 4.854507 7 N 5.853848 4.486863 6.286120 2.841857 1.350139 8 N 7.008934 4.507982 5.881382 4.799397 2.183677 9 N 9.329282 12.819183 15.682571 9.469520 11.210187 10 C 3.787831 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145842 6.360434 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977948 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249316 9.920274 4.310740 5.660400 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786121 3.395723 5.781112 4.212468 1.339089 22 C 1.710648 5.994122 10.104227 5.030564 5.789288 23 C 7.460992 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622819 11.064994 5.108622 6.659115 25 C 6.973053 4.994425 6.159756 4.057463 2.083801 26 C 4.693866 8.700605 12.364521 6.454504 7.742402 27 C 4.962488 8.054190 10.995997 4.859270 6.820641 28 C 6.064791 9.972729 13.458235 7.381082 8.792286 29 C 6.276922 9.412153 12.207103 6.029309 7.989504 30 C 6.749112 10.296830 13.390821 7.201988 8.906605 31 C 8.172087 11.684909 14.643008 8.430262 10.160588 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239401 3.871457 7.397465 2.523898 2.072549 34 H 3.183849 2.296483 6.430140 3.339230 2.055263 35 H 4.385291 4.978227 6.914446 2.507559 5.179717 36 H 4.821293 3.967524 5.428296 3.088410 5.112160 37 H 3.909530 4.672829 7.043262 3.829354 5.900394 38 H 5.132303 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328693 3.894475 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647599 2.985726 5.846994 4.863297 2.123937 43 H 2.442975 6.797374 11.061089 6.059876 6.584576 44 H 7.926610 5.987978 6.569425 4.656257 3.121360 45 H 4.423411 8.665463 12.603992 6.932130 7.926134 46 H 4.890313 7.443439 10.076192 3.965999 6.212987 47 H 6.762499 10.822966 14.448034 8.406517 9.669247 48 H 7.097245 9.893118 12.322253 6.207994 8.342741 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588683 10.913582 13.000281 0.000000 10 C 3.204400 2.955725 4.401677 10.338440 0.000000 11 C 2.479284 4.452842 5.824581 10.008106 1.553577 12 C 3.573772 2.420059 3.593955 10.422402 1.543450 13 C 4.635002 3.282229 4.147052 11.755472 1.526406 14 C 2.980256 5.376711 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073996 4.243763 12.872229 2.558087 17 C 5.433462 3.601763 4.519714 12.109179 2.540345 18 C 1.375662 6.061305 7.812482 6.845122 4.388413 19 C 6.825727 4.960781 4.704371 14.155469 3.846243 20 C 6.768292 4.568897 4.955905 13.453475 3.829488 21 C 6.079082 2.197296 1.320752 12.471241 3.520476 22 C 2.309125 6.451312 7.900414 7.753214 4.739067 23 C 7.344576 5.142717 5.022162 14.393506 4.310438 24 C 2.447950 6.832032 8.743932 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062901 4.057659 26 C 3.733927 7.965293 9.784195 4.820109 6.772918 27 C 2.819334 6.733100 8.828036 4.820966 5.587064 28 C 4.864440 8.861766 10.769277 3.501764 7.875884 29 C 4.200724 7.768317 9.905337 3.502154 6.878365 30 C 5.055085 8.777192 10.828787 2.586320 7.925822 31 C 6.447672 9.929310 12.006384 1.159471 9.245206 32 H 3.318539 4.917751 5.905715 10.904195 2.133013 33 H 3.012049 2.714611 4.196467 9.453206 2.150165 34 H 3.972548 3.295220 3.911232 11.024321 2.194049 35 H 2.725793 5.315890 7.083627 9.203216 2.808863 36 H 4.012506 5.451391 6.766107 10.956120 2.750175 37 H 3.220057 6.383766 7.831216 10.051719 3.485350 38 H 3.786858 2.023475 4.124483 9.705932 1.926969 39 H 5.190633 3.551320 4.893909 11.390046 2.707253 40 H 7.567624 5.763464 5.185404 15.006616 4.704597 41 H 7.498339 5.176998 5.595968 13.842437 4.699245 42 H 6.382256 3.221592 2.148243 13.029385 3.915002 43 H 3.348408 7.280493 8.624419 7.723953 5.746920 44 H 7.236590 2.096538 2.144005 12.309916 4.891405 45 H 4.094354 8.308954 9.962398 5.620155 7.047034 46 H 2.437112 6.042956 8.196209 5.637911 4.827661 47 H 5.827902 9.779875 11.618949 3.482954 8.843855 48 H 4.827374 7.962444 10.164595 3.483763 7.219906 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483203 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711232 4.804662 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158045 6.496366 24 C 4.918915 5.538021 6.991660 5.288683 3.573656 25 C 5.581911 3.463648 3.998928 6.491365 6.156188 26 C 6.147540 6.640070 8.275349 6.579053 4.716045 27 C 5.191282 5.842351 7.011917 5.292847 4.107537 28 C 7.333627 7.783391 9.376163 7.637272 5.959760 29 C 6.549448 7.112653 8.277426 6.556572 5.489251 30 C 7.510471 7.994344 9.381569 7.631569 6.287114 31 C 8.882118 9.323312 10.679010 8.929407 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893332 4.193911 3.012348 35 H 2.152612 4.158872 3.519315 1.086965 2.718530 36 H 2.163852 4.222285 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735698 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645338 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943879 2.859311 3.756707 6.230373 5.514560 43 H 4.933716 5.328005 7.129710 5.814388 3.485412 44 H 6.436312 4.443282 4.780870 7.211966 7.010662 45 H 6.334652 6.776611 8.535245 6.906695 4.843737 46 H 4.536222 5.281610 6.177577 4.507737 3.699362 47 H 8.271502 8.665047 10.352892 8.619771 6.853693 48 H 7.009063 7.573964 8.532545 6.864852 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183406 6.832169 4.136894 4.805320 22 C 6.630135 7.218194 1.368531 7.983882 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885411 7.713648 1.466523 9.229004 9.082050 25 C 4.524883 4.138692 7.343678 5.119426 4.769647 26 C 9.089184 9.062413 2.503048 10.450084 10.429769 27 C 8.086096 7.495284 2.473957 9.374122 8.860151 28 C 10.280435 10.050631 3.768628 11.631388 11.428050 29 C 9.401583 8.657404 3.750135 10.671026 10.009284 30 C 10.425307 9.874093 4.258832 11.736601 11.242202 31 C 11.767858 11.088274 5.685661 13.063116 12.444250 32 H 2.762134 3.828108 4.305725 3.979549 4.793997 33 H 4.117596 4.453681 3.625845 5.440117 5.704315 34 H 2.948121 4.201325 4.645746 4.234730 5.203377 35 H 4.561430 3.783867 4.042498 5.577366 4.943086 36 H 3.386638 2.934392 5.317674 4.161632 3.785818 37 H 4.563282 4.567143 4.301574 5.516596 5.516056 38 H 3.950529 2.846105 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695236 7.061126 4.014598 5.210196 43 H 7.542369 8.249844 2.210084 8.887727 9.511550 44 H 5.392708 4.652201 8.082071 5.858647 5.164940 45 H 9.207305 9.450298 2.733279 10.574893 10.795516 46 H 7.330133 6.545252 2.659115 8.569886 7.894923 47 H 11.206153 11.074277 4.641329 12.567710 12.451901 48 H 9.742658 8.743335 4.614766 10.953842 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889508 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204226 8.115836 0.000000 26 C 8.910445 3.019373 11.032939 1.398951 9.209996 27 C 8.126302 3.764533 9.687890 1.398626 8.015500 28 C 9.991234 4.398999 12.128453 2.417414 10.087847 29 C 9.296283 4.943703 10.913599 2.418031 9.005927 30 C 10.170418 5.203059 12.078942 2.792512 9.998633 31 C 11.424595 6.606479 13.343507 4.219360 11.110391 32 H 4.767752 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654237 3.879717 34 H 2.642705 4.402554 5.188256 5.930556 4.126456 35 H 6.314928 4.844164 5.705700 4.822750 6.493041 36 H 5.973252 5.788578 4.299588 6.342465 6.424438 37 H 6.864153 4.693260 5.910816 5.330213 7.510000 38 H 3.744632 5.589153 5.043351 5.593858 3.222444 39 H 4.669768 7.182498 3.363347 7.317106 4.217482 40 H 4.587828 8.500844 2.156269 9.957267 5.816608 41 H 5.637119 9.353546 2.136792 9.739874 5.278684 42 H 1.077124 6.819315 4.894615 8.231685 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439187 44 H 3.127448 8.503145 5.729774 8.726134 1.077030 45 H 9.004998 2.721329 11.277817 2.156389 9.523208 46 H 7.544309 4.025676 8.785922 2.139168 7.330834 47 H 10.825739 5.057554 13.115259 3.397043 10.980255 48 H 9.665420 5.881907 11.063430 3.397907 9.161397 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700691 4.999869 6.808011 6.231136 7.041197 34 H 6.923215 6.443549 8.159204 7.755402 8.531028 35 H 6.172961 4.573595 7.098131 5.754558 6.922980 36 H 7.650980 6.267266 8.691245 7.496004 8.627381 37 H 6.514728 5.462694 7.588456 6.702697 7.674103 38 H 6.891052 5.291615 7.754821 6.369195 7.531037 39 H 8.694443 6.920969 9.574785 7.990982 9.265929 40 H 11.121557 10.208020 12.351327 11.532251 12.544069 41 H 11.112945 9.385142 12.036477 10.454513 11.740949 42 H 9.187464 8.623260 10.347431 9.848541 10.652760 43 H 2.910398 4.307468 4.243382 5.305604 5.282747 44 H 9.823149 8.485918 10.599466 9.368227 10.394096 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358943 3.320350 0.000000 34 H 9.900611 2.562848 1.772888 0.000000 35 H 8.158438 3.051447 4.241232 4.684682 0.000000 36 H 9.896337 2.503583 4.718170 4.514449 1.770872 37 H 8.971586 2.478919 4.893474 4.822193 1.768347 38 H 8.703063 4.021760 2.542107 3.481320 3.451792 39 H 10.411931 4.275014 4.487697 4.651915 3.447656 40 H 13.897055 4.515763 6.118435 4.701824 6.461003 41 H 12.878492 5.762690 6.552192 6.205033 5.489084 42 H 11.953094 4.685813 3.631674 2.541023 6.706776 43 H 6.615914 5.155743 4.595138 5.162650 5.902277 44 H 11.418293 6.842988 4.766720 5.174416 7.102116 45 H 4.570566 6.835339 5.862781 6.895514 6.658325 46 H 4.585395 5.543558 4.556083 5.982344 3.686133 47 H 2.667186 8.938091 7.672379 8.974651 8.124950 48 H 2.667297 8.013399 6.747039 8.315318 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055457 4.604981 2.384968 0.000000 40 H 4.984574 6.186024 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709913 2.494029 4.285751 42 H 6.207923 6.989135 4.556786 5.337885 4.230138 43 H 6.830527 5.666498 6.564185 8.234040 9.338802 44 H 7.101543 8.264565 3.739655 4.574154 6.584469 45 H 7.985999 6.764707 7.383909 9.193938 11.159241 46 H 5.410232 4.809971 4.430593 5.916700 9.453754 47 H 9.686113 8.518115 8.764760 10.624363 13.251025 48 H 7.716460 7.080941 6.490670 7.973171 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474067 4.155702 9.290452 0.000000 45 H 11.551906 9.162451 2.247662 10.213645 0.000000 46 H 8.373057 8.100914 4.775005 7.773823 4.281633 47 H 13.082136 11.137036 4.691920 11.499551 2.448972 48 H 10.396492 10.303211 6.323593 9.415020 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652144826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253949985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3319 1612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003289 -0.000002007 2 9 0.000000393 -0.000003470 -0.000000840 3 9 0.000000172 -0.000000138 -0.000000607 4 8 -0.000000273 0.000001350 0.000000625 5 7 -0.000000764 -0.000001706 0.000003137 6 7 0.000000189 0.000000150 -0.000001387 7 7 -0.000000886 -0.000000326 0.000003778 8 7 -0.000001138 -0.000002522 0.000005158 9 7 -0.000000403 0.000005094 0.000000486 10 6 0.000000075 -0.000000350 -0.000000020 11 6 0.000000490 -0.000000622 -0.000001838 12 6 -0.000000172 -0.000001873 0.000001342 13 6 0.000000062 -0.000000272 -0.000000157 14 6 0.000000671 0.000001018 -0.000003174 15 6 0.000000580 -0.000001018 -0.000001871 16 6 0.000000267 -0.000001841 -0.000000616 17 6 -0.000000135 0.000001357 0.000000086 18 6 0.000000288 -0.000000611 -0.000001378 19 6 0.000000253 -0.000001847 -0.000000772 20 6 -0.000000039 0.000001432 -0.000000024 21 6 -0.000000646 -0.000002967 0.000003752 22 6 0.000000534 -0.000002513 -0.000001580 23 6 0.000000092 -0.000000182 -0.000000484 24 6 0.000000258 0.000000599 -0.000000932 25 6 -0.000001059 -0.000000434 0.000005346 26 6 0.000000265 -0.000000095 -0.000000974 27 6 -0.000000015 0.000002470 -0.000000600 28 6 0.000000072 0.000001063 -0.000000655 29 6 -0.000000109 0.000003628 -0.000000124 30 6 -0.000000084 0.000002954 -0.000000264 31 6 -0.000000397 0.000004077 0.000000244 32 1 0.000000674 -0.000001878 -0.000002444 33 1 -0.000000297 -0.000001637 0.000001682 34 1 0.000000011 -0.000003251 0.000000749 35 1 0.000000466 0.000002227 -0.000002631 36 1 0.000000688 0.000001322 -0.000003251 37 1 0.000001009 0.000000735 -0.000004512 38 1 -0.000000511 0.000001458 0.000001929 39 1 -0.000000248 0.000002593 0.000000452 40 1 0.000000438 -0.000003102 -0.000001079 41 1 -0.000000209 0.000002700 0.000000179 42 1 -0.000000434 -0.000004301 0.000003008 43 1 0.000000607 -0.000003402 -0.000001675 44 1 -0.000001480 0.000000396 0.000006252 45 1 0.000000394 -0.000001532 -0.000001349 46 1 -0.000000071 0.000002976 -0.000000488 47 1 0.000000126 0.000000519 -0.000000660 48 1 -0.000000347 0.000005060 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000027 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 19 20 26 DE= 1.64D-11 DEPred=-6.71D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00121 0.00267 0.00345 0.00392 0.00623 Eigenvalues --- 0.00774 0.00988 0.01402 0.01416 0.01596 Eigenvalues --- 0.01766 0.01848 0.01933 0.02108 0.02118 Eigenvalues --- 0.02180 0.02187 0.02192 0.02223 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02428 Eigenvalues --- 0.02501 0.02535 0.02644 0.03188 0.03980 Eigenvalues --- 0.04930 0.04959 0.05185 0.05515 0.05666 Eigenvalues --- 0.05742 0.05829 0.05943 0.06228 0.06404 Eigenvalues --- 0.07677 0.08121 0.08425 0.09278 0.12637 Eigenvalues --- 0.15318 0.15336 0.15588 0.15976 0.15990 Eigenvalues --- 0.15995 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16022 0.16036 0.16070 0.16781 0.17055 Eigenvalues --- 0.17844 0.19259 0.19858 0.21963 0.22051 Eigenvalues --- 0.22627 0.22902 0.23260 0.23898 0.24104 Eigenvalues --- 0.24226 0.24468 0.24738 0.24987 0.25053 Eigenvalues --- 0.25111 0.25429 0.25892 0.26297 0.27709 Eigenvalues --- 0.28363 0.29358 0.29569 0.30209 0.31481 Eigenvalues --- 0.32956 0.33451 0.34187 0.34922 0.34967 Eigenvalues --- 0.34982 0.35059 0.35133 0.35415 0.35796 Eigenvalues --- 0.35931 0.35943 0.35966 0.36027 0.36075 Eigenvalues --- 0.36155 0.36322 0.36373 0.36494 0.36629 Eigenvalues --- 0.37639 0.41383 0.42186 0.42912 0.43390 Eigenvalues --- 0.43825 0.44889 0.45810 0.45987 0.47036 Eigenvalues --- 0.47203 0.47424 0.48016 0.48220 0.48342 Eigenvalues --- 0.48644 0.49710 0.49980 0.51550 0.52464 Eigenvalues --- 0.53374 0.53744 0.55805 0.57182 0.60738 Eigenvalues --- 0.63887 0.65670 1.28285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.65167770D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20982431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 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2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 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-0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000019 0.000004 NO Predicted change in Energy=-3.111830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568457 2.601297 2 9 0 -3.556835 -0.948623 1.732524 3 9 0 -6.924170 -0.956233 -1.508432 4 8 0 -0.782461 0.317861 -1.213065 5 7 0 -2.185511 1.986130 0.811766 6 7 0 1.563810 -1.043261 0.235930 7 7 0 -1.977164 2.728112 -0.296805 8 7 0 -3.799979 3.456473 0.806321 9 7 0 8.661248 0.770484 -1.745180 10 6 0 -1.503146 -0.183678 -0.114880 11 6 0 -0.863790 -1.545507 0.272737 12 6 0 -1.377436 0.813515 1.056462 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773885 -2.473142 -0.935633 15 6 0 0.492089 -1.363914 0.888204 16 6 0 -3.929419 -0.769887 0.444909 17 6 0 -3.407403 -0.218023 -1.795944 18 6 0 2.656644 -0.934458 1.064374 19 6 0 -5.260752 -0.964999 0.137148 20 6 0 -4.734534 -0.403552 -2.158103 21 6 0 -3.281053 2.423676 1.445407 22 6 0 2.397081 -1.182598 2.384953 23 6 0 -5.637963 -0.774183 -1.179997 24 6 0 3.953440 -0.572927 0.482734 25 6 0 -2.970372 3.596938 -0.251961 26 6 0 5.120803 -0.537402 1.252841 27 6 0 4.031231 -0.254638 -0.876970 28 6 0 6.331903 -0.191545 0.686076 29 6 0 5.237730 0.091879 -1.455178 30 6 0 6.396810 0.125705 -0.674840 31 6 0 7.646042 0.481601 -1.265309 32 1 0 -1.518438 -1.986327 1.025282 33 1 0 -0.334410 1.113623 1.139821 34 1 0 -1.701165 0.378221 1.996732 35 1 0 -0.098826 -2.050055 -1.675082 36 1 0 -1.754765 -2.608263 -1.388279 37 1 0 -0.394647 -3.447284 -0.632348 38 1 0 -1.022494 1.255013 -1.303303 39 1 0 -2.679151 0.066370 -2.540516 40 1 0 -5.972092 -1.251203 0.896131 41 1 0 -5.068068 -0.265313 -3.175529 42 1 0 -3.649178 1.970923 2.350778 43 1 0 3.071653 -1.160837 3.223307 44 1 0 -3.091759 4.355834 -1.006504 45 1 0 5.088272 -0.786937 2.303823 46 1 0 3.129387 -0.282494 -1.469861 47 1 0 7.228767 -0.167818 1.287731 48 1 0 5.289331 0.337110 -2.506079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941982 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665805 3.075260 4.854503 7 N 5.853855 4.486861 6.286120 2.841858 1.350139 8 N 7.008941 4.507976 5.881380 4.799397 2.183677 9 N 9.329282 12.819177 15.682565 9.469512 11.210172 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384610 3.809194 12 C 3.544494 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145844 6.360433 2.804771 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289310 16 C 5.209066 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249316 9.920273 4.310740 5.660399 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585654 21 C 5.786127 3.395717 5.781112 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030567 5.789292 23 C 7.460994 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622817 11.064993 5.108620 6.659110 25 C 6.973059 4.994422 6.159757 4.057464 2.083800 26 C 4.693866 8.700609 12.364523 6.454509 7.742414 27 C 4.962487 8.054180 10.995990 4.859254 6.820613 28 C 6.064791 9.972731 13.458235 7.381085 8.792293 29 C 6.276921 9.412144 12.207095 6.029294 7.989476 30 C 6.749111 10.296826 13.390817 7.201982 8.906594 31 C 8.172086 11.684904 14.643003 8.430255 10.160574 32 H 2.789243 2.394176 6.058278 3.295624 4.033731 33 H 3.239410 3.871457 7.397465 2.523897 2.072549 34 H 3.183854 2.296482 6.430142 3.339230 2.055263 35 H 4.385289 4.978229 6.914445 2.507558 5.179717 36 H 4.821290 3.967527 5.428295 3.088410 5.112160 37 H 3.909525 4.672832 7.043262 3.829354 5.900394 38 H 5.132308 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894477 40 H 6.937036 2.573825 2.602957 5.817468 4.982533 41 H 8.298028 5.180707 2.588764 4.749503 5.410791 42 H 5.647605 2.985719 5.846992 4.863296 2.123937 43 H 2.442976 6.797376 11.061090 6.059880 6.584581 44 H 7.926618 5.987975 6.569427 4.656259 3.121360 45 H 4.423412 8.665472 12.603996 6.932142 7.926163 46 H 4.890311 7.443424 10.076181 3.965972 6.212940 47 H 6.762499 10.822971 14.448037 8.406524 9.669264 48 H 7.097244 9.893104 12.322242 6.207972 8.342699 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588682 10.913566 13.000264 0.000000 10 C 3.204398 2.955725 4.401676 10.338433 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422391 1.543451 13 C 4.635000 3.282229 4.147050 11.755466 1.526406 14 C 2.980258 5.376711 6.881278 10.009906 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073995 4.243759 12.872223 2.558087 17 C 5.433459 3.601765 4.519715 12.109172 2.540344 18 C 1.375662 6.061305 7.812481 6.845121 4.388413 19 C 6.825725 4.960780 4.704367 14.155464 3.846243 20 C 6.768290 4.568899 4.955905 13.453469 3.829487 21 C 6.079078 2.197296 1.320752 12.471225 3.520475 22 C 2.309125 6.451318 7.900418 7.753214 4.739069 23 C 7.344574 5.142718 5.022160 14.393500 4.310438 24 C 2.447950 6.832028 8.743927 5.378830 5.502997 25 C 6.506019 1.320352 1.352012 12.062882 4.057660 26 C 3.733926 7.965307 9.784210 4.820108 6.772922 27 C 2.819334 6.733068 8.828005 4.820966 5.587052 28 C 4.864439 8.861775 10.769286 3.501764 7.875886 29 C 4.200724 7.768285 9.905304 3.502154 6.878352 30 C 5.055084 8.777179 10.828774 2.586319 7.925817 31 C 6.447672 9.929295 12.006369 1.159471 9.245199 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012044 2.714610 4.196467 9.453192 2.150165 34 H 3.972543 3.295220 3.911231 11.024309 2.194049 35 H 2.725795 5.315890 7.083626 9.203219 2.808863 36 H 4.012508 5.451392 6.766106 10.956123 2.750176 37 H 3.220060 6.383766 7.831215 10.051725 3.485350 38 H 3.786855 2.023476 4.124483 9.705920 1.926969 39 H 5.190631 3.551323 4.893912 11.390039 2.707253 40 H 7.567623 5.763462 5.185398 15.006611 4.704597 41 H 7.498337 5.177000 5.595969 13.842431 4.699245 42 H 6.382251 3.221592 2.148243 13.029371 3.915000 43 H 3.348409 7.280499 8.624425 7.723952 5.746923 44 H 7.236587 2.096538 2.144005 12.309896 4.891406 45 H 4.094352 8.308985 9.962432 5.620155 7.047045 46 H 2.437114 6.042903 8.196157 5.637911 4.827639 47 H 5.827901 9.779895 11.618971 3.482953 8.843861 48 H 4.827375 7.962395 10.164545 3.483763 7.219889 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483203 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471727 6.136364 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538016 6.991657 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147539 6.640079 8.275352 6.579047 4.716044 27 C 5.191282 5.842328 7.011907 5.292858 4.107537 28 C 7.333626 7.783395 9.376164 7.637268 5.959760 29 C 6.549448 7.112630 8.277415 6.556582 5.489251 30 C 7.510471 7.994335 9.381564 7.631572 6.287114 31 C 8.882116 9.323301 10.679004 8.929410 7.695621 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645339 6.465169 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859310 3.756705 6.230370 5.514558 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334650 6.776632 8.535253 6.906682 4.843736 46 H 4.536223 5.281571 6.177560 4.507757 3.699362 47 H 8.271501 8.665058 10.352896 8.619763 6.853692 48 H 7.009063 7.573932 8.532530 6.864868 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183407 6.832167 4.136891 4.805321 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885410 7.713646 1.466523 9.229002 9.082048 25 C 4.524882 4.138696 7.343678 5.119426 4.769651 26 C 9.089187 9.062416 2.503048 10.450086 10.429771 27 C 8.086087 7.495274 2.473957 9.374114 8.860142 28 C 10.280437 10.050632 3.768628 11.631389 11.428050 29 C 9.401574 8.657394 3.750135 10.671018 10.009275 30 C 10.425302 9.874088 4.258832 11.736597 11.242197 31 C 11.767853 11.088268 5.685660 13.063111 12.444245 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201326 4.645743 4.234731 5.203379 35 H 4.561430 3.783865 4.042498 5.577366 4.943084 36 H 3.386639 2.934391 5.317674 4.161633 3.785816 37 H 4.563284 4.567142 4.301574 5.516598 5.516054 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350061 4.695236 7.061124 4.014594 5.210195 43 H 7.542370 8.249845 2.210084 8.887728 9.511552 44 H 5.392707 4.652205 8.082071 5.858647 5.164944 45 H 9.207313 9.450304 2.733278 10.574899 10.795522 46 H 7.330119 6.545236 2.659114 8.569874 7.894909 47 H 11.206157 11.074280 4.641329 12.567714 12.451904 48 H 9.742644 8.743320 4.614765 10.953830 10.057213 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889503 2.532270 9.736538 0.000000 25 C 2.086654 7.655510 5.204228 8.115831 0.000000 26 C 8.910457 3.019374 11.032941 1.398951 9.210011 27 C 8.126273 3.764532 9.687882 1.398626 8.015468 28 C 9.991241 4.399000 12.128453 2.417414 10.087856 29 C 9.296254 4.943702 10.913591 2.418030 9.005892 30 C 10.170406 5.203059 12.078938 2.792512 9.998619 31 C 11.424580 6.606479 13.343502 4.219359 11.110375 32 H 4.767750 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779422 6.088763 4.654232 3.879717 34 H 2.642705 4.402556 5.188257 5.930551 4.126456 35 H 6.314927 4.844164 5.705699 4.822752 6.493041 36 H 5.973252 5.788577 4.299588 6.342466 6.424440 37 H 6.864152 4.693256 5.910816 5.330215 7.510001 38 H 3.744632 5.589157 5.043351 5.593855 3.222446 39 H 4.669771 7.182500 3.363347 7.317103 4.217488 40 H 4.587824 8.500844 2.156269 9.957266 5.816606 41 H 5.637121 9.353546 2.136792 9.739872 5.278690 42 H 1.077124 6.819319 4.894613 8.231680 3.143079 43 H 7.507766 1.076271 9.767087 2.938355 8.439193 44 H 3.127449 8.503151 5.729776 8.726129 1.077030 45 H 9.005028 2.721331 11.277822 2.156389 9.523242 46 H 7.544262 4.025674 8.785909 2.139168 7.330780 47 H 10.825758 5.057555 13.115262 3.397043 10.980277 48 H 9.665376 5.881906 11.063418 3.397907 9.161344 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700702 4.999841 6.808016 6.231110 7.041186 34 H 6.923221 6.443528 8.159206 7.755382 8.531018 35 H 6.172955 4.573607 7.098127 5.754569 6.922983 36 H 7.650974 6.267275 8.691241 7.496014 8.627383 37 H 6.514717 5.462712 7.588449 6.702715 7.674108 38 H 6.891061 5.291592 7.754825 6.369172 7.531028 39 H 8.694445 6.920959 9.574785 7.990971 9.265924 40 H 11.121559 10.208012 12.351328 11.532243 12.544065 41 H 11.112946 9.385134 12.036477 10.454504 11.740944 42 H 9.187476 8.623234 10.347438 9.848514 10.652749 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823165 8.485884 10.599476 9.368191 10.394082 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358930 3.320351 0.000000 34 H 9.900600 2.562848 1.772888 0.000000 35 H 8.158441 3.051447 4.241231 4.684682 0.000000 36 H 9.896340 2.503583 4.718170 4.514450 1.770872 37 H 8.971591 2.478919 4.893474 4.822193 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411925 4.275012 4.487697 4.651916 3.447653 40 H 13.897050 4.515764 6.118435 4.701825 6.461003 41 H 12.878486 5.762688 6.552193 6.205035 5.489082 42 H 11.953081 4.685810 3.631675 2.541023 6.706774 43 H 6.615914 5.155743 4.595145 5.162653 5.902276 44 H 11.418275 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835337 5.862808 6.895532 6.658314 46 H 4.585395 5.543560 4.556037 5.982311 3.686156 47 H 2.667186 8.938090 7.672393 8.974661 8.124943 48 H 2.667297 8.013400 6.747001 8.315289 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055454 4.604979 2.384970 0.000000 40 H 4.984575 6.186026 5.968011 4.938623 0.000000 41 H 4.434147 6.199482 4.709914 2.494029 4.285751 42 H 6.207921 6.989133 4.556786 5.337886 4.230133 43 H 6.830525 5.666494 6.564189 8.234042 9.338803 44 H 7.101546 8.264567 3.739657 4.574160 6.584467 45 H 7.985988 6.764684 7.383927 9.193945 11.159247 46 H 5.410249 4.810004 4.430552 5.916682 9.453742 47 H 9.686106 8.518101 8.764772 10.624367 13.251028 48 H 7.716475 7.080968 6.490636 7.973155 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465842 0.000000 44 H 5.474072 4.155702 9.290458 0.000000 45 H 11.551911 9.162479 2.247667 10.213680 0.000000 46 H 8.373045 8.100871 4.775002 7.773766 4.281633 47 H 13.082139 11.137054 4.691923 11.499574 2.448973 48 H 10.396480 10.303171 6.323591 9.414963 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654755174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256560305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000003335 -0.000002042 2 9 0.000000394 -0.000003476 -0.000000862 3 9 0.000000166 -0.000000137 -0.000000608 4 8 -0.000000244 0.000001387 0.000000630 5 7 -0.000000539 -0.000001878 0.000002894 6 7 0.000000372 0.000000205 -0.000001421 7 7 -0.000000775 -0.000000034 0.000004164 8 7 -0.000000922 -0.000002018 0.000005309 9 7 -0.000000367 0.000005105 0.000000467 10 6 0.000000042 -0.000000311 -0.000000011 11 6 0.000000443 -0.000000587 -0.000001874 12 6 -0.000000191 -0.000001867 0.000001355 13 6 0.000000042 -0.000000286 -0.000000151 14 6 0.000000684 0.000000988 -0.000003179 15 6 0.000000455 -0.000001060 -0.000001749 16 6 0.000000204 -0.000001857 -0.000000603 17 6 -0.000000113 0.000001366 0.000000092 18 6 0.000000378 -0.000000656 -0.000001283 19 6 0.000000314 -0.000001844 -0.000000749 20 6 -0.000000068 0.000001434 -0.000000039 21 6 -0.000000765 -0.000003054 0.000003564 22 6 0.000000512 -0.000002447 -0.000001687 23 6 0.000000094 -0.000000189 -0.000000467 24 6 0.000000197 0.000000585 -0.000000943 25 6 -0.000001405 -0.000000926 0.000005048 26 6 0.000000210 -0.000000092 -0.000000990 27 6 -0.000000021 0.000002456 -0.000000558 28 6 0.000000078 0.000001067 -0.000000584 29 6 -0.000000180 0.000003596 -0.000000150 30 6 -0.000000065 0.000002959 -0.000000286 31 6 -0.000000388 0.000004077 0.000000245 32 1 0.000000680 -0.000001867 -0.000002435 33 1 -0.000000291 -0.000001654 0.000001684 34 1 0.000000001 -0.000003278 0.000000772 35 1 0.000000484 0.000002236 -0.000002643 36 1 0.000000686 0.000001328 -0.000003250 37 1 0.000001006 0.000000734 -0.000004505 38 1 -0.000000522 0.000001434 0.000001939 39 1 -0.000000251 0.000002599 0.000000442 40 1 0.000000438 -0.000003103 -0.000001089 41 1 -0.000000206 0.000002706 0.000000170 42 1 -0.000000482 -0.000004353 0.000003117 43 1 0.000000575 -0.000003388 -0.000001705 44 1 -0.000001476 0.000000396 0.000006297 45 1 0.000000404 -0.000001507 -0.000001344 46 1 -0.000000052 0.000002959 -0.000000494 47 1 0.000000125 0.000000540 -0.000000656 48 1 -0.000000339 0.000005046 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 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 19 20 27 DE= -9.09D-13 DEPred=-3.11D-12 R= 2.92D-01 Trust test= 2.92D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00252 0.00335 0.00392 0.00618 Eigenvalues --- 0.00796 0.00990 0.01403 0.01414 0.01594 Eigenvalues --- 0.01764 0.01849 0.01933 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02197 0.02223 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02437 Eigenvalues --- 0.02497 0.02535 0.02663 0.03194 0.04002 Eigenvalues --- 0.04933 0.04965 0.05184 0.05515 0.05667 Eigenvalues --- 0.05746 0.05838 0.05942 0.06211 0.06466 Eigenvalues --- 0.07697 0.08159 0.08433 0.09291 0.12596 Eigenvalues --- 0.15316 0.15376 0.15562 0.15974 0.15988 Eigenvalues --- 0.15992 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16022 0.16035 0.16069 0.16750 0.17080 Eigenvalues --- 0.17860 0.19250 0.19905 0.21919 0.22049 Eigenvalues --- 0.22630 0.22969 0.23225 0.23906 0.24091 Eigenvalues --- 0.24239 0.24476 0.24737 0.24994 0.25043 Eigenvalues --- 0.25113 0.25448 0.25892 0.26352 0.27779 Eigenvalues --- 0.28422 0.29338 0.29628 0.30196 0.31635 Eigenvalues --- 0.33011 0.33462 0.34203 0.34892 0.34962 Eigenvalues --- 0.34985 0.35051 0.35132 0.35429 0.35794 Eigenvalues --- 0.35932 0.35941 0.35961 0.36024 0.36071 Eigenvalues --- 0.36153 0.36329 0.36375 0.36496 0.36636 Eigenvalues --- 0.37387 0.41402 0.42189 0.42913 0.43392 Eigenvalues --- 0.43808 0.44839 0.45915 0.46000 0.47018 Eigenvalues --- 0.47194 0.47430 0.48026 0.48228 0.48338 Eigenvalues --- 0.48645 0.49711 0.49981 0.51192 0.52506 Eigenvalues --- 0.53380 0.53738 0.55823 0.57227 0.60914 Eigenvalues --- 0.64199 0.65633 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.91076664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30961046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 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2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.424810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568438 2.601292 2 9 0 -3.556836 -0.948653 1.732514 3 9 0 -6.924166 -0.956233 -1.508448 4 8 0 -0.782463 0.317885 -1.213052 5 7 0 -2.185526 1.986125 0.811790 6 7 0 1.563814 -1.043258 0.235922 7 7 0 -1.977175 2.728121 -0.296771 8 7 0 -3.800001 3.456460 0.806350 9 7 0 8.661267 0.770433 -1.745189 10 6 0 -1.503148 -0.183670 -0.114876 11 6 0 -0.863787 -1.545500 0.272728 12 6 0 -1.377447 0.813511 1.056477 13 6 0 -2.968398 -0.395089 -0.486710 14 6 0 -0.773879 -2.473124 -0.935650 15 6 0 0.492092 -1.363906 0.888196 16 6 0 -3.929419 -0.769900 0.444901 17 6 0 -3.407403 -0.217999 -1.795943 18 6 0 2.656647 -0.934449 1.064368 19 6 0 -5.260751 -0.965015 0.137135 20 6 0 -4.734532 -0.403530 -2.158107 21 6 0 -3.281076 2.423658 1.445428 22 6 0 2.397080 -1.182578 2.384949 23 6 0 -5.637960 -0.774181 -1.180007 24 6 0 3.953445 -0.572926 0.482728 25 6 0 -2.970391 3.596938 -0.251927 26 6 0 5.120795 -0.537331 1.252852 27 6 0 4.031254 -0.254717 -0.876993 28 6 0 6.331898 -0.191487 0.686086 29 6 0 5.237755 0.091786 -1.455203 30 6 0 6.396822 0.125680 -0.674847 31 6 0 7.646057 0.481563 -1.265318 32 1 0 -1.518432 -1.986329 1.025270 33 1 0 -0.334423 1.113623 1.139843 34 1 0 -1.701178 0.378206 1.996742 35 1 0 -0.098823 -2.050027 -1.675097 36 1 0 -1.754759 -2.608246 -1.388295 37 1 0 -0.394634 -3.447266 -0.632375 38 1 0 -1.022497 1.255038 -1.303279 39 1 0 -2.679152 0.066409 -2.540509 40 1 0 -5.972091 -1.251234 0.896113 41 1 0 -5.068066 -0.265277 -3.175531 42 1 0 -3.649203 1.970894 2.350792 43 1 0 3.071650 -1.160815 3.223304 44 1 0 -3.091777 4.355841 -1.006463 45 1 0 5.088252 -0.786798 2.303850 46 1 0 3.129421 -0.282625 -1.469898 47 1 0 7.228751 -0.167706 1.287756 48 1 0 5.289370 0.336953 -2.506118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941962 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335710 8.665807 3.075265 4.854517 7 N 5.853833 4.486869 6.286123 2.841856 1.350139 8 N 7.008923 4.507986 5.881374 4.799394 2.183677 9 N 9.329283 12.819194 15.682575 9.469531 11.210217 10 C 3.787824 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344133 2.384609 3.809194 12 C 3.544475 2.883052 6.362148 2.398002 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822972 14 C 3.954017 4.145836 6.360432 2.804773 4.993115 15 C 1.743645 4.156817 7.804550 2.977945 4.289311 16 C 5.209062 1.352301 3.580335 3.719599 3.281988 17 C 6.196665 3.606410 3.604895 2.741759 3.626489 18 C 2.533757 6.249320 9.920275 4.310738 5.660405 19 C 6.519254 2.334272 2.339866 4.850144 4.315252 20 C 7.350510 4.101348 2.349901 4.127035 4.585649 21 C 5.786111 3.395725 5.781103 4.212465 1.339089 22 C 1.710648 5.994123 10.104227 5.030556 5.789282 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622825 11.064996 5.108624 6.659128 25 C 6.973038 4.994429 6.159752 4.057459 2.083800 26 C 4.693866 8.700606 12.364520 6.454497 7.742395 27 C 4.962489 8.054203 10.996004 4.859288 6.820683 28 C 6.064791 9.972732 13.458234 7.381079 8.792287 29 C 6.276923 9.412168 12.207110 6.029328 7.989549 30 C 6.749112 10.296840 13.390824 7.201996 8.906630 31 C 8.172087 11.684919 14.643012 8.430272 10.160616 32 H 2.789244 2.394172 6.058283 3.295624 4.033731 33 H 3.239386 3.871459 7.397464 2.523897 2.072549 34 H 3.183839 2.296485 6.430140 3.339230 2.055263 35 H 4.385296 4.978222 6.914439 2.507559 5.179716 36 H 4.821296 3.967515 5.428293 3.088416 5.112160 37 H 3.909539 4.672825 7.043263 3.829355 5.900394 38 H 5.132289 4.527159 6.305673 0.971603 2.522032 39 H 6.390075 4.478773 4.486769 2.328693 3.894469 40 H 6.937035 2.573825 2.602958 5.817469 4.982537 41 H 8.298026 5.180707 2.588763 4.749504 5.410784 42 H 5.647592 2.985726 5.846982 4.863293 2.123937 43 H 2.442975 6.797375 11.061089 6.059868 6.584568 44 H 7.926596 5.987983 6.569424 4.656254 3.121360 45 H 4.423411 8.665458 12.603988 6.932115 7.926108 46 H 4.890314 7.443458 10.076202 3.966033 6.213050 47 H 6.762498 10.822966 14.448031 8.406509 9.669237 48 H 7.097246 9.893136 12.322262 6.208022 8.342802 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588684 10.913612 13.000320 0.000000 10 C 3.204405 2.955726 4.401675 10.338452 0.000000 11 C 2.479284 4.452842 5.824579 10.008106 1.553577 12 C 3.573782 2.420058 3.593955 10.422426 1.543450 13 C 4.635005 3.282231 4.147047 11.755481 1.526406 14 C 2.980253 5.376712 6.881275 10.009895 2.539114 15 C 1.294938 4.924034 6.454820 8.844520 2.525885 16 C 5.504000 4.074001 4.243762 12.872238 2.558086 17 C 5.433464 3.601762 4.519703 12.109185 2.540345 18 C 1.375662 6.061306 7.812488 6.845122 4.388415 19 C 6.825729 4.960786 4.704368 14.155477 3.846243 20 C 6.768294 4.568897 4.955893 13.453480 3.829487 21 C 6.079093 2.197296 1.320752 12.471277 3.520473 22 C 2.309125 6.451302 7.900409 7.753214 4.739063 23 C 7.344577 5.142720 5.022154 14.393512 4.310438 24 C 2.447950 6.832041 8.743947 5.378831 5.503005 25 C 6.506030 1.320352 1.352013 12.062936 4.057657 26 C 3.733928 7.965280 9.784188 4.820108 6.772915 27 C 2.819333 6.733142 8.828083 4.820967 5.587082 28 C 4.864441 8.861762 10.769279 3.501764 7.875885 29 C 4.200723 7.768362 9.905388 3.502154 6.878382 30 C 5.055085 8.777214 10.828816 2.586319 7.925832 31 C 6.447673 9.929336 12.006418 1.159471 9.245216 32 H 3.318538 4.917751 5.905713 10.904194 2.133013 33 H 3.012061 2.714608 4.196467 9.453234 2.150165 34 H 3.972558 3.295220 3.911232 11.024344 2.194049 35 H 2.725792 5.315890 7.083622 9.203211 2.808862 36 H 4.012505 5.451395 6.766103 10.956114 2.750177 37 H 3.220049 6.383766 7.831213 10.051700 3.485351 38 H 3.786860 2.023474 4.124479 9.705947 1.926969 39 H 5.190635 3.551316 4.893897 11.390052 2.707254 40 H 7.567626 5.763470 5.185404 15.006624 4.704597 41 H 7.498340 5.176996 5.595953 13.842440 4.699245 42 H 6.382267 3.221592 2.148243 13.029422 3.914999 43 H 3.348408 7.280480 8.624413 7.723954 5.746916 44 H 7.236596 2.096538 2.144005 12.309952 4.891404 45 H 4.094357 8.308919 9.962368 5.620154 7.047024 46 H 2.437111 6.043024 8.196277 5.637911 4.827688 47 H 5.827903 9.779858 11.618938 3.482953 8.843851 48 H 4.827373 7.962511 10.164666 3.483764 7.219930 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842438 4.483204 17 C 3.537180 3.649799 1.392184 3.572273 4.870705 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711234 4.804660 2.431639 4.632969 6.125348 21 C 4.792987 2.523422 3.431655 5.994500 5.375216 22 C 3.902108 4.471718 6.136361 4.769367 2.429429 23 C 5.049565 5.067011 2.784050 5.158043 6.496367 24 C 4.918915 5.538033 6.991663 5.288680 3.573656 25 C 5.581909 3.463647 3.998925 6.491362 6.156187 26 C 6.147541 6.640067 8.275346 6.579058 4.716046 27 C 5.191282 5.842385 7.011930 5.292832 4.107537 28 C 7.333628 7.783394 9.376163 7.637275 5.959761 29 C 6.549448 7.112688 8.277439 6.556557 5.489251 30 C 7.510472 7.994364 9.381575 7.631563 6.287115 31 C 8.882118 9.323334 10.679018 8.929400 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715529 1.085537 2.893332 4.193911 3.012352 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426805 2.678850 3.754484 3.735694 39 H 3.715926 3.897552 2.124791 3.557367 4.884528 40 H 5.154606 5.039806 3.415750 5.645332 6.465170 41 H 5.586182 5.717897 3.413973 5.322753 6.973968 42 H 4.943877 2.859311 3.756699 6.230368 5.514563 43 H 4.933715 5.327999 7.129708 5.814391 3.485412 44 H 6.436311 4.443281 4.780869 7.211964 7.010661 45 H 6.334655 6.776591 8.535237 6.906709 4.843739 46 H 4.536221 5.281661 6.177597 4.507710 3.699362 47 H 8.271504 8.665040 10.352888 8.619778 6.853694 48 H 7.009062 7.574010 8.532563 6.864829 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408844 4.183395 6.832177 4.136889 4.805308 22 C 6.630135 7.218192 1.368531 7.983883 8.491535 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713650 1.466523 9.229008 9.082051 25 C 4.524884 4.138685 7.343681 5.119427 4.769639 26 C 9.089183 9.062410 2.503048 10.450083 10.429766 27 C 8.086108 7.495294 2.473957 9.374131 8.860158 28 C 10.280437 10.050630 3.768629 11.631389 11.428048 29 C 9.401595 8.657415 3.750136 10.671036 10.009292 30 C 10.425314 9.874097 4.258833 11.736607 11.242205 31 C 11.767866 11.088279 5.685661 13.063123 12.444254 32 H 2.762135 3.828112 4.305725 3.979550 4.794001 33 H 4.117597 4.453680 3.625851 5.440117 5.704313 34 H 2.948122 4.201324 4.645753 4.234731 5.203376 35 H 4.561423 3.783864 4.042499 5.577359 4.943081 36 H 3.386631 2.934398 5.317674 4.161626 3.785821 37 H 4.563280 4.567147 4.301570 5.516595 5.516059 38 H 3.950532 2.846108 4.892413 4.996622 4.154610 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859063 8.636190 1.078875 3.402706 41 H 3.828666 2.159468 8.837179 3.391242 1.079588 42 H 3.350059 4.695225 7.061136 4.014590 5.210182 43 H 7.542368 8.249841 2.210084 8.887727 9.511548 44 H 5.392710 4.652195 8.082072 5.858650 5.164934 45 H 9.207300 9.450290 2.733279 10.574889 10.795510 46 H 7.330151 6.545268 2.659115 8.569900 7.894935 47 H 11.206151 11.074272 4.641329 12.567709 12.451897 48 H 9.742674 8.743350 4.614766 10.953856 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761721 8.799862 0.000000 24 C 7.889524 2.532270 9.736542 0.000000 25 C 2.086653 7.655496 5.204223 8.115847 0.000000 26 C 8.910441 3.019372 11.032938 1.398951 9.209985 27 C 8.126346 3.764534 9.687898 1.398626 8.015546 28 C 9.991239 4.398999 12.128452 2.417414 10.087845 29 C 9.296331 4.943704 10.913608 2.418031 9.005977 30 C 10.170446 5.203060 12.078946 2.792512 9.998659 31 C 11.424627 6.606480 13.343512 4.219360 11.110423 32 H 4.767749 4.222082 4.827325 5.677455 5.908662 33 H 3.239187 3.779410 6.088762 4.654252 3.879716 34 H 2.642706 4.402552 5.188255 5.930569 4.126456 35 H 6.314924 4.844169 5.705694 4.822749 6.493036 36 H 5.973247 5.788580 4.299586 6.342463 6.424438 37 H 6.864150 4.693263 5.910817 5.330204 7.509998 38 H 3.744629 5.589141 5.043355 5.593860 3.222442 39 H 4.669757 7.182495 3.363348 7.317107 4.217472 40 H 4.587825 8.500845 2.156269 9.957271 5.816611 41 H 5.637106 9.353544 2.136792 9.739875 5.278674 42 H 1.077124 6.819317 4.894603 8.231703 3.143079 43 H 7.507757 1.076271 9.767085 2.938356 8.439176 44 H 3.127448 8.503135 5.729773 8.726144 1.077030 45 H 9.004974 2.721327 11.277812 2.156389 9.523174 46 H 7.544372 4.025678 8.785934 2.139168 7.330904 47 H 10.825733 5.057553 13.115256 3.397044 10.980239 48 H 9.665484 5.881909 11.063441 3.397907 9.161469 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116870 8.060037 7.491153 8.366734 33 H 5.700686 4.999912 6.808013 6.231178 7.041221 34 H 6.923214 6.443580 8.159208 7.755434 8.531047 35 H 6.172969 4.573581 7.098136 5.754545 6.922977 36 H 7.650985 6.267254 8.691249 7.495992 8.627377 37 H 6.514734 5.462663 7.588457 6.702667 7.674088 38 H 6.891039 5.291642 7.754814 6.369222 7.531047 39 H 8.694438 6.920979 9.574782 7.990992 9.265933 40 H 11.121557 10.208029 12.351329 11.532261 12.544075 41 H 11.112942 9.385148 12.036474 10.454519 11.740951 42 H 9.187465 8.623303 10.347440 9.848587 10.652790 43 H 2.910396 4.307470 4.243382 5.305606 5.282748 44 H 9.823135 8.485964 10.599461 9.368279 10.394121 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358969 3.320348 0.000000 34 H 9.900632 2.562847 1.772888 0.000000 35 H 8.158434 3.051447 4.241235 4.684683 0.000000 36 H 9.896332 2.503582 4.718172 4.514448 1.770872 37 H 8.971568 2.478920 4.893475 4.822194 1.768347 38 H 8.703076 4.021760 2.542103 3.481319 3.451792 39 H 10.411936 4.275019 4.487695 4.651914 3.447656 40 H 13.897062 4.515764 6.118436 4.701825 6.460995 41 H 12.878494 5.762695 6.552190 6.205032 5.489081 42 H 11.953127 4.685810 3.631677 2.541025 6.706771 43 H 6.615915 5.155743 4.595130 5.162647 5.902282 44 H 11.418324 6.842988 4.766718 5.174416 7.102112 45 H 4.570566 6.835343 5.862756 6.895498 6.658342 46 H 4.585395 5.543555 4.556146 5.982388 3.686105 47 H 2.667186 8.938093 7.672371 8.974648 8.124960 48 H 2.667297 8.013395 6.747095 8.315359 5.951545 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055467 4.604987 2.384970 0.000000 40 H 4.984565 6.186021 5.968015 4.938624 0.000000 41 H 4.434155 6.199490 4.709916 2.494029 4.285751 42 H 6.207916 6.989132 4.556783 5.337874 4.230132 43 H 6.830529 5.666502 6.564171 8.234036 9.338803 44 H 7.101544 8.264564 3.739653 4.574144 6.584474 45 H 7.986012 6.764728 7.383882 9.193929 11.159238 46 H 5.410211 4.809923 4.430642 5.916717 9.453767 47 H 9.686121 8.518123 8.764745 10.624357 13.251024 48 H 7.716441 7.080898 6.490713 7.973187 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128122 0.000000 43 H 10.392404 7.465838 0.000000 44 H 5.474058 4.155701 9.290439 0.000000 45 H 11.551900 9.162433 2.247658 10.213607 0.000000 46 H 8.373068 8.100972 4.775008 7.773895 4.281633 47 H 13.082131 11.137034 4.691919 11.499531 2.448971 48 H 10.396503 10.303272 6.323596 9.415097 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899124 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650200722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252005804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003282 -0.000002092 2 9 0.000000360 -0.000003453 -0.000000928 3 9 0.000000141 -0.000000148 -0.000000596 4 8 -0.000000181 0.000001285 0.000000570 5 7 -0.000000595 -0.000001780 0.000003149 6 7 0.000000274 0.000000094 -0.000001406 7 7 -0.000001269 -0.000000613 0.000003776 8 7 -0.000001327 -0.000002600 0.000004679 9 7 -0.000000434 0.000005151 0.000000482 10 6 0.000000164 -0.000000334 -0.000000040 11 6 0.000000480 -0.000000595 -0.000001821 12 6 -0.000000209 -0.000001697 0.000001404 13 6 -0.000000001 -0.000000306 -0.000000202 14 6 0.000000655 0.000000988 -0.000003167 15 6 0.000000503 -0.000000990 -0.000001753 16 6 0.000000248 -0.000001886 -0.000000477 17 6 -0.000000097 0.000001332 0.000000124 18 6 0.000000199 -0.000000551 -0.000001374 19 6 0.000000344 -0.000001824 -0.000000722 20 6 -0.000000106 0.000001409 -0.000000026 21 6 -0.000000347 -0.000002950 0.000003865 22 6 0.000000613 -0.000002539 -0.000001607 23 6 0.000000127 -0.000000149 -0.000000589 24 6 0.000000243 0.000000583 -0.000000936 25 6 -0.000000899 0.000000065 0.000005639 26 6 0.000000334 -0.000000090 -0.000000988 27 6 -0.000000005 0.000002486 -0.000000654 28 6 0.000000090 0.000001054 -0.000000678 29 6 -0.000000166 0.000003641 -0.000000110 30 6 -0.000000139 0.000002961 -0.000000157 31 6 -0.000000298 0.000003994 0.000000231 32 1 0.000000660 -0.000001904 -0.000002451 33 1 -0.000000310 -0.000001649 0.000001735 34 1 0.000000005 -0.000003262 0.000000723 35 1 0.000000486 0.000002246 -0.000002652 36 1 0.000000676 0.000001331 -0.000003263 37 1 0.000001001 0.000000738 -0.000004514 38 1 -0.000000574 0.000001424 0.000001911 39 1 -0.000000250 0.000002600 0.000000453 40 1 0.000000419 -0.000003103 -0.000001077 41 1 -0.000000195 0.000002701 0.000000180 42 1 -0.000000468 -0.000004357 0.000003073 43 1 0.000000634 -0.000003413 -0.000001675 44 1 -0.000001480 0.000000355 0.000006257 45 1 0.000000379 -0.000001545 -0.000001316 46 1 -0.000000049 0.000002990 -0.000000480 47 1 0.000000102 0.000000514 -0.000000675 48 1 -0.000000349 0.000005075 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000059 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 19 20 28 DE= 9.09D-12 DEPred=-1.42D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00118 0.00264 0.00347 0.00379 0.00625 Eigenvalues --- 0.00780 0.00988 0.01392 0.01421 0.01595 Eigenvalues --- 0.01759 0.01850 0.01934 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02195 0.02223 0.02228 Eigenvalues --- 0.02231 0.02244 0.02256 0.02263 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02333 0.02453 Eigenvalues --- 0.02501 0.02536 0.02796 0.03196 0.03995 Eigenvalues --- 0.04938 0.04963 0.05175 0.05517 0.05667 Eigenvalues --- 0.05743 0.05849 0.05952 0.06251 0.06444 Eigenvalues --- 0.07694 0.08158 0.08441 0.09280 0.12596 Eigenvalues --- 0.15304 0.15324 0.15558 0.15976 0.15983 Eigenvalues --- 0.15991 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16022 0.16034 0.16068 0.16755 0.17075 Eigenvalues --- 0.17813 0.19198 0.19941 0.21944 0.22051 Eigenvalues --- 0.22624 0.22928 0.23227 0.23891 0.24105 Eigenvalues --- 0.24195 0.24458 0.24736 0.24988 0.25051 Eigenvalues --- 0.25125 0.25480 0.25895 0.26399 0.27744 Eigenvalues --- 0.28411 0.29371 0.29610 0.30223 0.31577 Eigenvalues --- 0.33008 0.33468 0.34206 0.34915 0.34970 Eigenvalues --- 0.34985 0.35075 0.35141 0.35451 0.35794 Eigenvalues --- 0.35932 0.35946 0.35966 0.36023 0.36068 Eigenvalues --- 0.36154 0.36331 0.36379 0.36496 0.36644 Eigenvalues --- 0.37430 0.41407 0.42191 0.42916 0.43386 Eigenvalues --- 0.43822 0.44760 0.45881 0.45985 0.47023 Eigenvalues --- 0.47185 0.47428 0.48031 0.48228 0.48336 Eigenvalues --- 0.48645 0.49710 0.49965 0.51250 0.52445 Eigenvalues --- 0.53383 0.53735 0.55880 0.57220 0.60823 Eigenvalues --- 0.64182 0.65651 1.28280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.83297072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45961 0.54039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 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0.00000 1.85403 A18 1.92328 0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 0.00000 2.11743 A38 2.17898 0.00000 -0.00000 0.00000 -0.00000 2.17898 A39 2.07526 0.00000 -0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 -0.00000 0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 -0.00000 0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 -0.00000 0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 -0.00000 0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 -0.00000 0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A80 2.09206 0.00000 -0.00000 0.00000 -0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 -0.00000 0.00000 -0.00000 0.00560 D2 -3.13000 -0.00000 -0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 -0.00000 -0.00000 -0.00000 3.13732 D5 -2.88622 -0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 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0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 -0.00000 0.00000 -3.13870 D87 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06204 0.00000 0.00003 -0.00000 0.00003 -3.06201 D90 0.07932 0.00000 0.00003 -0.00000 0.00003 0.07935 D91 0.08227 0.00000 0.00003 -0.00000 0.00003 0.08230 D92 -3.05955 0.00000 0.00003 -0.00000 0.00003 -3.05952 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 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3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.851043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568453 2.601293 2 9 0 -3.556835 -0.948635 1.732520 3 9 0 -6.924170 -0.956232 -1.508437 4 8 0 -0.782463 0.317870 -1.213062 5 7 0 -2.185516 1.986128 0.811775 6 7 0 1.563811 -1.043260 0.235926 7 7 0 -1.977170 2.728114 -0.296793 8 7 0 -3.799984 3.456470 0.806336 9 7 0 8.661256 0.770466 -1.745181 10 6 0 -1.503147 -0.183676 -0.114880 11 6 0 -0.863789 -1.545505 0.272732 12 6 0 -1.377440 0.813513 1.056466 13 6 0 -2.968398 -0.395093 -0.486710 14 6 0 -0.773883 -2.473135 -0.935641 15 6 0 0.492090 -1.363912 0.888200 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407404 -0.218014 -1.795944 18 6 0 2.656645 -0.934456 1.064371 19 6 0 -5.260752 -0.965004 0.137144 20 6 0 -4.734535 -0.403543 -2.158104 21 6 0 -3.281059 2.423670 1.445418 22 6 0 2.397080 -1.182593 2.384950 23 6 0 -5.637963 -0.774182 -1.180000 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970379 3.596939 -0.251946 26 6 0 5.120798 -0.537370 1.252847 27 6 0 4.031242 -0.254673 -0.876980 28 6 0 6.331900 -0.191517 0.686082 29 6 0 5.237741 0.091839 -1.455188 30 6 0 6.396815 0.125696 -0.674841 31 6 0 7.646048 0.481588 -1.265310 32 1 0 -1.518436 -1.986329 1.025275 33 1 0 -0.334414 1.113622 1.139828 34 1 0 -1.701170 0.378214 1.996735 35 1 0 -0.098825 -2.050045 -1.675090 36 1 0 -1.754763 -2.608256 -1.388286 37 1 0 -0.394642 -3.447278 -0.632361 38 1 0 -1.022496 1.255022 -1.303296 39 1 0 -2.679153 0.066384 -2.540514 40 1 0 -5.972092 -1.251214 0.896125 41 1 0 -5.068069 -0.265299 -3.175529 42 1 0 -3.649182 1.970914 2.350787 43 1 0 3.071652 -1.160832 3.223305 44 1 0 -3.091766 4.355838 -1.006486 45 1 0 5.088262 -0.786874 2.303836 46 1 0 3.129403 -0.282553 -1.469878 47 1 0 7.228759 -0.167766 1.287745 48 1 0 5.289349 0.337042 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521006 4.240003 6.279423 0.000000 5 N 4.941975 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075263 4.854508 7 N 5.853848 4.486863 6.286120 2.841857 1.350139 8 N 7.008934 4.507981 5.881382 4.799398 2.183677 9 N 9.329282 12.819183 15.682571 9.469520 11.210188 10 C 3.787831 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145842 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249317 9.920274 4.310740 5.660401 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786120 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994123 10.104227 5.030564 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622820 11.064995 5.108622 6.659116 25 C 6.973052 4.994424 6.159756 4.057464 2.083800 26 C 4.693866 8.700606 12.364522 6.454505 7.742403 27 C 4.962488 8.054191 10.995998 4.859270 6.820642 28 C 6.064791 9.972730 13.458235 7.381083 8.792287 29 C 6.276922 9.412154 12.207103 6.029309 7.989506 30 C 6.749112 10.296831 13.390821 7.201989 8.906607 31 C 8.172086 11.684910 14.643008 8.430263 10.160589 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239402 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430141 3.339230 2.055263 35 H 4.385292 4.978227 6.914444 2.507558 5.179716 36 H 4.821292 3.967523 5.428295 3.088412 5.112160 37 H 3.909529 4.672830 7.043263 3.829354 5.900394 38 H 5.132302 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647599 2.985724 5.846994 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059877 6.584576 44 H 7.926610 5.987977 6.569426 4.656258 3.121360 45 H 4.423411 8.665464 12.603992 6.932131 7.926136 46 H 4.890313 7.443440 10.076192 3.966000 6.212987 47 H 6.762499 10.822967 14.448034 8.406518 9.669249 48 H 7.097245 9.893118 12.322253 6.207995 8.342742 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588683 10.913584 13.000283 0.000000 10 C 3.204400 2.955725 4.401677 10.338440 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573773 2.420059 3.593955 10.422403 1.543450 13 C 4.635002 3.282229 4.147052 11.755473 1.526407 14 C 2.980256 5.376711 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073996 4.243762 12.872229 2.558087 17 C 5.433462 3.601763 4.519714 12.109179 2.540345 18 C 1.375662 6.061306 7.812482 6.845122 4.388414 19 C 6.825727 4.960780 4.704370 14.155470 3.846244 20 C 6.768292 4.568897 4.955905 13.453476 3.829488 21 C 6.079082 2.197296 1.320752 12.471242 3.520476 22 C 2.309125 6.451313 7.900414 7.753214 4.739067 23 C 7.344576 5.142717 5.022162 14.393506 4.310439 24 C 2.447950 6.832033 8.743934 5.378830 5.503000 25 C 6.506024 1.320352 1.352012 12.062902 4.057659 26 C 3.733927 7.965295 9.784196 4.820108 6.772918 27 C 2.819334 6.733101 8.828037 4.820966 5.587065 28 C 4.864440 8.861768 10.769279 3.501764 7.875885 29 C 4.200724 7.768318 9.905338 3.502154 6.878365 30 C 5.055085 8.777194 10.828789 2.586319 7.925823 31 C 6.447672 9.929312 12.006386 1.159471 9.245206 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012050 2.714610 4.196466 9.453207 2.150165 34 H 3.972548 3.295220 3.911232 11.024321 2.194048 35 H 2.725794 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451392 6.766107 10.956121 2.750176 37 H 3.220056 6.383766 7.831216 10.051717 3.485350 38 H 3.786858 2.023475 4.124483 9.705932 1.926969 39 H 5.190633 3.551320 4.893910 11.390046 2.707253 40 H 7.567625 5.763463 5.185403 15.006617 4.704597 41 H 7.498339 5.176998 5.595968 13.842437 4.699245 42 H 6.382256 3.221592 2.148243 13.029387 3.915002 43 H 3.348409 7.280494 8.624419 7.723952 5.746920 44 H 7.236591 2.096538 2.144005 12.309918 4.891406 45 H 4.094354 8.308955 9.962399 5.620154 7.047035 46 H 2.437113 6.042957 8.196209 5.637911 4.827661 47 H 5.827902 9.779877 11.618951 3.482953 8.843856 48 H 4.827374 7.962445 10.164596 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158045 6.496367 24 C 4.918915 5.538022 6.991660 5.288684 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147540 6.640071 8.275349 6.579053 4.716045 27 C 5.191282 5.842351 7.011918 5.292848 4.107537 28 C 7.333627 7.783392 9.376163 7.637272 5.959760 29 C 6.549449 7.112654 8.277426 6.556573 5.489252 30 C 7.510472 7.994345 9.381569 7.631570 6.287114 31 C 8.882118 9.323312 10.679010 8.929407 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230372 5.514559 43 H 4.933716 5.328006 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776612 8.535245 6.906695 4.843737 46 H 4.536223 5.281610 6.177577 4.507738 3.699362 47 H 8.271502 8.665048 10.352892 8.619771 6.853693 48 H 7.009063 7.573964 8.532545 6.864853 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183406 6.832169 4.136893 4.805320 22 C 6.630135 7.218194 1.368531 7.983882 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885412 7.713648 1.466523 9.229005 9.082050 25 C 4.524883 4.138694 7.343679 5.119427 4.769648 26 C 9.089185 9.062414 2.503048 10.450084 10.429769 27 C 8.086097 7.495284 2.473957 9.374122 8.860151 28 C 10.280436 10.050632 3.768628 11.631389 11.428050 29 C 9.401583 8.657405 3.750136 10.671027 10.009285 30 C 10.425307 9.874093 4.258832 11.736602 11.242202 31 C 11.767858 11.088274 5.685660 13.063116 12.444250 32 H 2.762135 3.828108 4.305725 3.979549 4.793997 33 H 4.117597 4.453681 3.625845 5.440117 5.704315 34 H 2.948121 4.201325 4.645746 4.234731 5.203377 35 H 4.561428 3.783865 4.042499 5.577365 4.943083 36 H 3.386637 2.934393 5.317674 4.161631 3.785818 37 H 4.563283 4.567144 4.301573 5.516597 5.516056 38 H 3.950530 2.846106 4.892417 4.996619 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695236 7.061126 4.014597 5.210195 43 H 7.542369 8.249844 2.210084 8.887727 9.511551 44 H 5.392708 4.652203 8.082072 5.858648 5.164941 45 H 9.207306 9.450298 2.733279 10.574894 10.795517 46 H 7.330134 6.545252 2.659115 8.569887 7.894923 47 H 11.206153 11.074277 4.641329 12.567711 12.451902 48 H 9.742659 8.743335 4.614766 10.953843 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889509 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204227 8.115837 0.000000 26 C 8.910446 3.019373 11.032940 1.398951 9.209997 27 C 8.126302 3.764533 9.687891 1.398626 8.015501 28 C 9.991235 4.398999 12.128453 2.417414 10.087848 29 C 9.296285 4.943703 10.913600 2.418031 9.005928 30 C 10.170419 5.203059 12.078942 2.792512 9.998634 31 C 11.424596 6.606479 13.343507 4.219359 11.110393 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654238 3.879717 34 H 2.642705 4.402554 5.188256 5.930557 4.126456 35 H 6.314927 4.844166 5.705698 4.822752 6.493041 36 H 5.973253 5.788578 4.299588 6.342466 6.424441 37 H 6.864153 4.693259 5.910817 5.330212 7.510001 38 H 3.744632 5.589153 5.043352 5.593858 3.222446 39 H 4.669769 7.182498 3.363347 7.317106 4.217484 40 H 4.587827 8.500844 2.156269 9.957268 5.816608 41 H 5.637119 9.353546 2.136792 9.739875 5.278686 42 H 1.077124 6.819316 4.894615 8.231686 3.143079 43 H 7.507761 1.076271 9.767086 2.938355 8.439187 44 H 3.127449 8.503146 5.729775 8.726135 1.077030 45 H 9.004999 2.721329 11.277817 2.156389 9.523210 46 H 7.544309 4.025676 8.785922 2.139168 7.330835 47 H 10.825741 5.057554 13.115259 3.397043 10.980257 48 H 9.665421 5.881907 11.063430 3.397907 9.161398 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700692 4.999870 6.808012 6.231137 7.041199 34 H 6.923215 6.443549 8.159204 7.755402 8.531028 35 H 6.172963 4.573597 7.098133 5.754560 6.922982 36 H 7.650980 6.267267 8.691246 7.496006 8.627382 37 H 6.514726 5.462693 7.588454 6.702696 7.674102 38 H 6.891052 5.291615 7.754821 6.369195 7.531037 39 H 8.694443 6.920969 9.574785 7.990982 9.265929 40 H 11.121557 10.208020 12.351328 11.532251 12.544069 41 H 11.112945 9.385142 12.036477 10.454513 11.740949 42 H 9.187466 8.623261 10.347433 9.848542 10.652761 43 H 2.910397 4.307467 4.243382 5.305603 5.282747 44 H 9.823150 8.485919 10.599467 9.368229 10.394097 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358944 3.320350 0.000000 34 H 9.900611 2.562848 1.772888 0.000000 35 H 8.158440 3.051447 4.241233 4.684682 0.000000 36 H 9.896338 2.503583 4.718171 4.514449 1.770872 37 H 8.971584 2.478919 4.893474 4.822193 1.768347 38 H 8.703063 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275014 4.487697 4.651915 3.447654 40 H 13.897055 4.515764 6.118435 4.701824 6.461001 41 H 12.878492 5.762690 6.552192 6.205033 5.489082 42 H 11.953095 4.685812 3.631674 2.541023 6.706775 43 H 6.615914 5.155743 4.595139 5.162651 5.902279 44 H 11.418295 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862783 6.895514 6.658327 46 H 4.585395 5.543559 4.556084 5.982344 3.686135 47 H 2.667186 8.938091 7.672381 8.974652 8.124952 48 H 2.667297 8.013399 6.747040 8.315318 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055458 4.604981 2.384969 0.000000 40 H 4.984573 6.186025 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207922 6.989135 4.556786 5.337885 4.230136 43 H 6.830526 5.666497 6.564184 8.234040 9.338802 44 H 7.101546 8.264566 3.739657 4.574156 6.584469 45 H 7.985999 6.764705 7.383909 9.193938 11.159242 46 H 5.410234 4.809970 4.430592 5.916699 9.453754 47 H 9.686114 8.518113 8.764760 10.624363 13.251026 48 H 7.716462 7.080940 6.490670 7.973171 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392406 7.465838 0.000000 44 H 5.474068 4.155702 9.290452 0.000000 45 H 11.551906 9.162452 2.247662 10.213647 0.000000 46 H 8.373057 8.100914 4.775005 7.773824 4.281633 47 H 13.082136 11.137038 4.691920 11.499553 2.448972 48 H 10.396492 10.303212 6.323593 9.415022 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651724290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253529450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003307 -0.000002046 2 9 0.000000409 -0.000003472 -0.000000859 3 9 0.000000159 -0.000000139 -0.000000612 4 8 -0.000000235 0.000001367 0.000000631 5 7 -0.000000659 -0.000001780 0.000003024 6 7 0.000000277 0.000000167 -0.000001410 7 7 -0.000000823 -0.000000171 0.000003984 8 7 -0.000001025 -0.000002305 0.000005223 9 7 -0.000000425 0.000005079 0.000000498 10 6 0.000000035 -0.000000329 0.000000014 11 6 0.000000479 -0.000000636 -0.000001890 12 6 -0.000000185 -0.000001889 0.000001339 13 6 0.000000051 -0.000000286 -0.000000149 14 6 0.000000679 0.000001024 -0.000003165 15 6 0.000000493 -0.000001035 -0.000001773 16 6 0.000000228 -0.000001843 -0.000000637 17 6 -0.000000095 0.000001360 0.000000121 18 6 0.000000347 -0.000000628 -0.000001368 19 6 0.000000299 -0.000001846 -0.000000761 20 6 -0.000000078 0.000001431 -0.000000044 21 6 -0.000000721 -0.000002988 0.000003660 22 6 0.000000512 -0.000002471 -0.000001617 23 6 0.000000102 -0.000000191 -0.000000443 24 6 0.000000215 0.000000595 -0.000000961 25 6 -0.000001225 -0.000000671 0.000005193 26 6 0.000000214 -0.000000090 -0.000000983 27 6 -0.000000025 0.000002446 -0.000000533 28 6 0.000000077 0.000001062 -0.000000605 29 6 -0.000000183 0.000003609 -0.000000156 30 6 -0.000000124 0.000002935 -0.000000231 31 6 -0.000000252 0.000004128 0.000000173 32 1 0.000000680 -0.000001873 -0.000002437 33 1 -0.000000295 -0.000001652 0.000001677 34 1 0.000000007 -0.000003242 0.000000767 35 1 0.000000473 0.000002228 -0.000002629 36 1 0.000000685 0.000001325 -0.000003257 37 1 0.000001005 0.000000731 -0.000004508 38 1 -0.000000528 0.000001456 0.000001918 39 1 -0.000000250 0.000002600 0.000000434 40 1 0.000000438 -0.000003101 -0.000001094 41 1 -0.000000202 0.000002706 0.000000169 42 1 -0.000000457 -0.000004331 0.000003067 43 1 0.000000596 -0.000003403 -0.000001681 44 1 -0.000001480 0.000000397 0.000006274 45 1 0.000000401 -0.000001517 -0.000001339 46 1 -0.000000060 0.000002966 -0.000000494 47 1 0.000000136 0.000000533 -0.000000657 48 1 -0.000000334 0.000005051 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 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 19 20 29 DE= -2.05D-11 DEPred=-1.85D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00249 0.00335 0.00388 0.00620 Eigenvalues --- 0.00794 0.00988 0.01398 0.01418 0.01594 Eigenvalues --- 0.01761 0.01851 0.01934 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02196 0.02223 0.02228 Eigenvalues --- 0.02230 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02298 0.02315 0.02320 0.02333 0.02453 Eigenvalues --- 0.02498 0.02536 0.02723 0.03198 0.04014 Eigenvalues --- 0.04928 0.04964 0.05181 0.05521 0.05669 Eigenvalues --- 0.05746 0.05857 0.05949 0.06250 0.06496 Eigenvalues --- 0.07704 0.08186 0.08459 0.09300 0.12580 Eigenvalues --- 0.15295 0.15336 0.15562 0.15969 0.15982 Eigenvalues --- 0.15993 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16022 0.16034 0.16067 0.16732 0.17103 Eigenvalues --- 0.17846 0.19247 0.19968 0.21940 0.22052 Eigenvalues --- 0.22617 0.22996 0.23214 0.23929 0.24096 Eigenvalues --- 0.24188 0.24471 0.24738 0.24993 0.25041 Eigenvalues --- 0.25121 0.25508 0.25897 0.26449 0.27790 Eigenvalues --- 0.28476 0.29342 0.29649 0.30222 0.31654 Eigenvalues --- 0.33036 0.33486 0.34227 0.34901 0.34968 Eigenvalues --- 0.34990 0.35062 0.35145 0.35450 0.35790 Eigenvalues --- 0.35932 0.35941 0.35963 0.36020 0.36067 Eigenvalues --- 0.36153 0.36337 0.36386 0.36496 0.36650 Eigenvalues --- 0.37310 0.41379 0.42188 0.42918 0.43399 Eigenvalues --- 0.43859 0.44718 0.45983 0.45998 0.47014 Eigenvalues --- 0.47197 0.47427 0.48032 0.48227 0.48332 Eigenvalues --- 0.48643 0.49747 0.49974 0.50996 0.52480 Eigenvalues --- 0.53374 0.53738 0.55841 0.57223 0.60922 Eigenvalues --- 0.64211 0.65631 1.28264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.86287473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24609546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.210275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568436 2.601291 2 9 0 -3.556837 -0.948654 1.732514 3 9 0 -6.924166 -0.956235 -1.508449 4 8 0 -0.782464 0.317886 -1.213052 5 7 0 -2.185528 1.986125 0.811791 6 7 0 1.563815 -1.043257 0.235922 7 7 0 -1.977179 2.728121 -0.296770 8 7 0 -3.800005 3.456459 0.806353 9 7 0 8.661270 0.770428 -1.745189 10 6 0 -1.503149 -0.183669 -0.114876 11 6 0 -0.863786 -1.545499 0.272728 12 6 0 -1.377448 0.813512 1.056477 13 6 0 -2.968399 -0.395089 -0.486710 14 6 0 -0.773878 -2.473122 -0.935650 15 6 0 0.492093 -1.363904 0.888196 16 6 0 -3.929420 -0.769900 0.444900 17 6 0 -3.407403 -0.217999 -1.795943 18 6 0 2.656648 -0.934448 1.064368 19 6 0 -5.260751 -0.965016 0.137134 20 6 0 -4.734532 -0.403530 -2.158107 21 6 0 -3.281078 2.423657 1.445430 22 6 0 2.397081 -1.182577 2.384948 23 6 0 -5.637960 -0.774182 -1.180008 24 6 0 3.953446 -0.572926 0.482727 25 6 0 -2.970394 3.596939 -0.251924 26 6 0 5.120795 -0.537329 1.252853 27 6 0 4.031256 -0.254720 -0.876995 28 6 0 6.331899 -0.191486 0.686087 29 6 0 5.237758 0.091782 -1.455204 30 6 0 6.396824 0.125678 -0.674848 31 6 0 7.646060 0.481559 -1.265318 32 1 0 -1.518431 -1.986329 1.025269 33 1 0 -0.334424 1.113625 1.139843 34 1 0 -1.701179 0.378207 1.996742 35 1 0 -0.098823 -2.050024 -1.675098 36 1 0 -1.754758 -2.608245 -1.388295 37 1 0 -0.394632 -3.447264 -0.632376 38 1 0 -1.022498 1.255039 -1.303280 39 1 0 -2.679151 0.066409 -2.540509 40 1 0 -5.972091 -1.251236 0.896112 41 1 0 -5.068065 -0.265277 -3.175532 42 1 0 -3.649204 1.970893 2.350794 43 1 0 3.071651 -1.160814 3.223304 44 1 0 -3.091781 4.355843 -1.006459 45 1 0 5.088251 -0.786793 2.303851 46 1 0 3.129423 -0.282629 -1.469900 47 1 0 7.228751 -0.167704 1.287757 48 1 0 5.289373 0.336946 -2.506119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941962 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335711 8.665808 3.075266 4.854519 7 N 5.853833 4.486868 6.286122 2.841857 1.350139 8 N 7.008922 4.507984 5.881373 4.799395 2.183677 9 N 9.329283 12.819196 15.682577 9.469534 11.210223 10 C 3.787824 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120852 6.344133 2.384609 3.809194 12 C 3.544475 2.883052 6.362148 2.398002 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822972 14 C 3.954017 4.145837 6.360431 2.804773 4.993115 15 C 1.743645 4.156818 7.804550 2.977945 4.289311 16 C 5.209062 1.352301 3.580335 3.719599 3.281988 17 C 6.196664 3.606410 3.604895 2.741758 3.626489 18 C 2.533757 6.249321 9.920275 4.310739 5.660407 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585648 21 C 5.786110 3.395724 5.781104 4.212466 1.339089 22 C 1.710648 5.994124 10.104228 5.030557 5.789283 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622826 11.064997 5.108626 6.659131 25 C 6.973038 4.994429 6.159753 4.057461 2.083800 26 C 4.693865 8.700607 12.364520 6.454498 7.742398 27 C 4.962489 8.054206 10.996005 4.859291 6.820689 28 C 6.064790 9.972733 13.458235 7.381081 8.792290 29 C 6.276923 9.412170 12.207111 6.029331 7.989555 30 C 6.749112 10.296841 13.390826 7.201999 8.906634 31 C 8.172087 11.684922 14.643013 8.430275 10.160621 32 H 2.789244 2.394172 6.058283 3.295624 4.033730 33 H 3.239386 3.871459 7.397464 2.523898 2.072549 34 H 3.183839 2.296485 6.430140 3.339230 2.055263 35 H 4.385297 4.978222 6.914438 2.507559 5.179716 36 H 4.821296 3.967515 5.428292 3.088416 5.112160 37 H 3.909539 4.672825 7.043262 3.829355 5.900394 38 H 5.132289 4.527160 6.305673 0.971603 2.522033 39 H 6.390074 4.478773 4.486769 2.328692 3.894470 40 H 6.937035 2.573825 2.602958 5.817469 4.982536 41 H 8.298025 5.180707 2.588763 4.749504 5.410783 42 H 5.647591 2.985725 5.846983 4.863294 2.123937 43 H 2.442975 6.797376 11.061089 6.059869 6.584570 44 H 7.926595 5.987982 6.569424 4.656256 3.121360 45 H 4.423411 8.665458 12.603988 6.932115 7.926108 46 H 4.890315 7.443461 10.076204 3.966037 6.213056 47 H 6.762498 10.822967 14.448032 8.406510 9.669239 48 H 7.097246 9.893139 12.322264 6.208026 8.342810 6 7 8 9 10 6 N 0.000000 7 N 5.200548 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588684 10.913619 13.000327 0.000000 10 C 3.204406 2.955726 4.401675 10.338454 0.000000 11 C 2.479284 4.452842 5.824579 10.008107 1.553577 12 C 3.573784 2.420059 3.593955 10.422430 1.543450 13 C 4.635006 3.282230 4.147047 11.755483 1.526406 14 C 2.980252 5.376712 6.881275 10.009894 2.539114 15 C 1.294938 4.924035 6.454820 8.844521 2.525885 16 C 5.504000 4.074000 4.243761 12.872240 2.558086 17 C 5.433464 3.601762 4.519704 12.109187 2.540344 18 C 1.375662 6.061309 7.812490 6.845122 4.388416 19 C 6.825729 4.960784 4.704368 14.155479 3.846243 20 C 6.768294 4.568896 4.955893 13.453482 3.829487 21 C 6.079094 2.197296 1.320752 12.471282 3.520474 22 C 2.309125 6.451304 7.900411 7.753214 4.739064 23 C 7.344578 5.142719 5.022154 14.393513 4.310438 24 C 2.447951 6.832045 8.743951 5.378831 5.503006 25 C 6.506033 1.320352 1.352013 12.062944 4.057658 26 C 3.733928 7.965283 9.784190 4.820108 6.772916 27 C 2.819333 6.733149 8.828089 4.820966 5.587084 28 C 4.864442 8.861766 10.769283 3.501764 7.875886 29 C 4.200724 7.768370 9.905395 3.502154 6.878385 30 C 5.055086 8.777220 10.828822 2.586319 7.925833 31 C 6.447673 9.929343 12.006425 1.159471 9.245218 32 H 3.318538 4.917751 5.905712 10.904195 2.133013 33 H 3.012064 2.714609 4.196467 9.453238 2.150165 34 H 3.972559 3.295220 3.911232 11.024347 2.194048 35 H 2.725792 5.315890 7.083622 9.203211 2.808862 36 H 4.012504 5.451395 6.766103 10.956114 2.750177 37 H 3.220047 6.383767 7.831213 10.051699 3.485351 38 H 3.786862 2.023475 4.124481 9.705952 1.926969 39 H 5.190635 3.551316 4.893898 11.390054 2.707253 40 H 7.567627 5.763468 5.185403 15.006626 4.704597 41 H 7.498340 5.176995 5.595954 13.842442 4.699245 42 H 6.382268 3.221592 2.148243 13.029427 3.914999 43 H 3.348409 7.280483 8.624414 7.723953 5.746916 44 H 7.236599 2.096538 2.144005 12.309961 4.891405 45 H 4.094357 8.308921 9.962368 5.620154 7.047024 46 H 2.437111 6.043032 8.196285 5.637911 4.827691 47 H 5.827904 9.779862 11.618940 3.482953 8.843852 48 H 4.827374 7.962520 10.164675 3.483764 7.219933 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842437 4.483204 17 C 3.537180 3.649799 1.392184 3.572273 4.870705 18 C 3.659718 4.396517 5.859855 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815360 20 C 4.711234 4.804660 2.431639 4.632968 6.125348 21 C 4.792987 2.523421 3.431656 5.994501 5.375216 22 C 3.902107 4.471720 6.136361 4.769367 2.429429 23 C 5.049565 5.067011 2.784050 5.158042 6.496367 24 C 4.918915 5.538035 6.991664 5.288680 3.573656 25 C 5.581910 3.463647 3.998927 6.491364 6.156188 26 C 6.147542 6.640068 8.275347 6.579059 4.716046 27 C 5.191282 5.842389 7.011932 5.292831 4.107537 28 C 7.333629 7.783396 9.376164 7.637275 5.959761 29 C 6.549449 7.112692 8.277441 6.556557 5.489252 30 C 7.510473 7.994368 9.381577 7.631563 6.287115 31 C 8.882119 9.323337 10.679020 8.929400 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426806 2.678850 3.754484 3.735695 39 H 3.715925 3.897551 2.124791 3.557367 4.884527 40 H 5.154607 5.039806 3.415750 5.645332 6.465170 41 H 5.586182 5.717897 3.413973 5.322752 6.973968 42 H 4.943877 2.859311 3.756700 6.230368 5.514563 43 H 4.933715 5.328000 7.129708 5.814391 3.485412 44 H 6.436312 4.443281 4.780870 7.211966 7.010662 45 H 6.334654 6.776591 8.535237 6.906709 4.843739 46 H 4.536222 5.281666 6.177600 4.507709 3.699362 47 H 8.271504 8.665042 10.352889 8.619778 6.853694 48 H 7.009063 7.574016 8.532566 6.864829 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408844 4.183397 6.832178 4.136889 4.805309 22 C 6.630135 7.218192 1.368531 7.983883 8.491535 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713651 1.466523 9.229008 9.082052 25 C 4.524884 4.138686 7.343684 5.119427 4.769641 26 C 9.089184 9.062410 2.503048 10.450084 10.429766 27 C 8.086110 7.495296 2.473957 9.374133 8.860160 28 C 10.280437 10.050631 3.768629 11.631390 11.428049 29 C 9.401597 8.657417 3.750136 10.671038 10.009295 30 C 10.425316 9.874099 4.258833 11.736609 11.242207 31 C 11.767868 11.088281 5.685661 13.063124 12.444256 32 H 2.762135 3.828112 4.305725 3.979550 4.794001 33 H 4.117597 4.453680 3.625854 5.440117 5.704313 34 H 2.948121 4.201324 4.645754 4.234731 5.203376 35 H 4.561423 3.783863 4.042499 5.577359 4.943080 36 H 3.386631 2.934397 5.317673 4.161625 3.785820 37 H 4.563280 4.567147 4.301569 5.516594 5.516059 38 H 3.950532 2.846107 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350059 4.695226 7.061138 4.014590 5.210183 43 H 7.542369 8.249841 2.210084 8.887728 9.511549 44 H 5.392710 4.652197 8.082075 5.858650 5.164935 45 H 9.207300 9.450290 2.733279 10.574889 10.795510 46 H 7.330153 6.545271 2.659115 8.569903 7.894938 47 H 11.206151 11.074273 4.641329 12.567709 12.451898 48 H 9.742677 8.743353 4.614766 10.953859 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761722 8.799863 0.000000 24 C 7.889527 2.532270 9.736543 0.000000 25 C 2.086654 7.655498 5.204224 8.115851 0.000000 26 C 8.910443 3.019372 11.032938 1.398951 9.209987 27 C 8.126351 3.764535 9.687900 1.398626 8.015553 28 C 9.991241 4.398999 12.128453 2.417414 10.087848 29 C 9.296337 4.943704 10.913610 2.418031 9.005985 30 C 10.170451 5.203060 12.078947 2.792512 9.998665 31 C 11.424632 6.606480 13.343513 4.219360 11.110430 32 H 4.767749 4.222082 4.827325 5.677455 5.908663 33 H 3.239187 3.779412 6.088762 4.654255 3.879716 34 H 2.642706 4.402554 5.188255 5.930571 4.126456 35 H 6.314924 4.844169 5.705693 4.822750 6.493038 36 H 5.973248 5.788580 4.299585 6.342463 6.424439 37 H 6.864150 4.693263 5.910817 5.330203 7.509999 38 H 3.744630 5.589143 5.043354 5.593862 3.222443 39 H 4.669759 7.182495 3.363348 7.317107 4.217474 40 H 4.587825 8.500845 2.156269 9.957272 5.816611 41 H 5.637107 9.353544 2.136792 9.739876 5.278676 42 H 1.077124 6.819318 4.894604 8.231705 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439178 44 H 3.127448 8.503137 5.729773 8.726148 1.077030 45 H 9.004973 2.721327 11.277812 2.156389 9.523174 46 H 7.544379 4.025678 8.785936 2.139168 7.330913 47 H 10.825734 5.057553 13.115257 3.397044 10.980242 48 H 9.665492 5.881909 11.063444 3.397907 9.161479 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116870 8.060037 7.491154 8.366734 33 H 5.700688 4.999917 6.808016 6.231184 7.041225 34 H 6.923215 6.443583 8.159210 7.755437 8.531050 35 H 6.172970 4.573581 7.098137 5.754545 6.922977 36 H 7.650986 6.267253 8.691249 7.495992 8.627377 37 H 6.514733 5.462661 7.588456 6.702665 7.674086 38 H 6.891041 5.291647 7.754816 6.369227 7.531051 39 H 8.694439 6.920981 9.574783 7.990994 9.265934 40 H 11.121557 10.208031 12.351330 11.532263 12.544077 41 H 11.112942 9.385150 12.036475 10.454521 11.740952 42 H 9.187466 8.623308 10.347442 9.848592 10.652793 43 H 2.910396 4.307470 4.243381 5.305606 5.282747 44 H 9.823138 8.485971 10.599465 9.368288 10.394128 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358973 3.320348 0.000000 34 H 9.900635 2.562846 1.772888 0.000000 35 H 8.158434 3.051447 4.241236 4.684683 0.000000 36 H 9.896332 2.503582 4.718172 4.514447 1.770872 37 H 8.971566 2.478920 4.893475 4.822193 1.768347 38 H 8.703081 4.021760 2.542104 3.481319 3.451792 39 H 10.411938 4.275018 4.487695 4.651913 3.447655 40 H 13.897063 4.515764 6.118435 4.701825 6.460995 41 H 12.878496 5.762695 6.552190 6.205031 5.489080 42 H 11.953132 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595131 5.162649 5.902282 44 H 11.418332 6.842988 4.766718 5.174416 7.102113 45 H 4.570566 6.835342 5.862757 6.895498 6.658343 46 H 4.585395 5.543556 4.556153 5.982392 3.686104 47 H 2.667186 8.938093 7.672373 8.974649 8.124961 48 H 2.667297 8.013396 6.747101 8.315364 5.951545 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055467 4.604987 2.384969 0.000000 40 H 4.984564 6.186021 5.968015 4.938623 0.000000 41 H 4.434154 6.199489 4.709915 2.494029 4.285751 42 H 6.207915 6.989132 4.556784 5.337875 4.230131 43 H 6.830528 5.666501 6.564173 8.234036 9.338804 44 H 7.101546 8.264565 3.739655 4.574146 6.584473 45 H 7.986013 6.764728 7.383883 9.193929 11.159238 46 H 5.410210 4.809920 4.430648 5.916720 9.453770 47 H 9.686121 8.518122 8.764747 10.624358 13.251025 48 H 7.716441 7.080896 6.490719 7.973190 11.870891 41 42 43 44 45 41 H 0.000000 42 H 6.128124 0.000000 43 H 10.392404 7.465839 0.000000 44 H 5.474059 4.155701 9.290441 0.000000 45 H 11.551899 9.162432 2.247656 10.213608 0.000000 46 H 8.373070 8.100978 4.775008 7.773904 4.281633 47 H 13.082132 11.137035 4.691918 11.499535 2.448972 48 H 10.396505 10.303278 6.323596 9.415108 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899125 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648627301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250432405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2375 713. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003314 -0.000002085 2 9 0.000000382 -0.000003454 -0.000000894 3 9 0.000000151 -0.000000145 -0.000000589 4 8 -0.000000179 0.000001349 0.000000593 5 7 -0.000000484 -0.000001853 0.000002990 6 7 0.000000366 0.000000145 -0.000001392 7 7 -0.000001139 -0.000000382 0.000004057 8 7 -0.000001120 -0.000002209 0.000004819 9 7 -0.000000481 0.000005128 0.000000513 10 6 0.000000140 -0.000000288 -0.000000048 11 6 0.000000498 -0.000000609 -0.000001854 12 6 -0.000000262 -0.000001708 0.000001390 13 6 0.000000041 -0.000000291 -0.000000242 14 6 0.000000664 0.000000995 -0.000003170 15 6 0.000000438 -0.000001029 -0.000001719 16 6 0.000000280 -0.000001893 -0.000000420 17 6 -0.000000174 0.000001335 0.000000044 18 6 0.000000292 -0.000000594 -0.000001323 19 6 0.000000251 -0.000001839 -0.000000742 20 6 -0.000000066 0.000001412 0.000000007 21 6 -0.000000460 -0.000003065 0.000003741 22 6 0.000000607 -0.000002477 -0.000001714 23 6 0.000000140 -0.000000137 -0.000000644 24 6 0.000000175 0.000000565 -0.000000900 25 6 -0.000001176 -0.000000348 0.000005372 26 6 0.000000276 -0.000000102 -0.000001029 27 6 -0.000000051 0.000002464 -0.000000544 28 6 0.000000064 0.000001005 -0.000000502 29 6 -0.000000313 0.000003646 -0.000000234 30 6 -0.000000244 0.000002911 -0.000000055 31 6 0.000000025 0.000004114 0.000000056 32 1 0.000000645 -0.000001894 -0.000002435 33 1 -0.000000299 -0.000001665 0.000001706 34 1 0.000000007 -0.000003272 0.000000769 35 1 0.000000491 0.000002248 -0.000002650 36 1 0.000000666 0.000001329 -0.000003265 37 1 0.000001004 0.000000728 -0.000004504 38 1 -0.000000555 0.000001387 0.000001924 39 1 -0.000000259 0.000002585 0.000000464 40 1 0.000000414 -0.000003103 -0.000001061 41 1 -0.000000186 0.000002694 0.000000202 42 1 -0.000000491 -0.000004377 0.000003146 43 1 0.000000599 -0.000003409 -0.000001691 44 1 -0.000001478 0.000000351 0.000006296 45 1 0.000000398 -0.000001551 -0.000001342 46 1 -0.000000042 0.000003005 -0.000000495 47 1 0.000000128 0.000000508 -0.000000689 48 1 -0.000000326 0.000005103 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001869 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 0.000000058 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 1.41D-11 DEPred=-4.21D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00262 0.00369 0.00402 0.00624 Eigenvalues --- 0.00783 0.00991 0.01387 0.01431 0.01593 Eigenvalues --- 0.01755 0.01852 0.01935 0.02107 0.02119 Eigenvalues --- 0.02180 0.02187 0.02194 0.02223 0.02229 Eigenvalues --- 0.02232 0.02244 0.02256 0.02265 0.02285 Eigenvalues --- 0.02298 0.02315 0.02320 0.02333 0.02452 Eigenvalues --- 0.02498 0.02536 0.02749 0.03196 0.03998 Eigenvalues --- 0.04946 0.04957 0.05160 0.05517 0.05668 Eigenvalues --- 0.05743 0.05867 0.05959 0.06258 0.06452 Eigenvalues --- 0.07699 0.08166 0.08451 0.09282 0.12548 Eigenvalues --- 0.15227 0.15319 0.15549 0.15961 0.15982 Eigenvalues --- 0.15991 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16023 0.16035 0.16067 0.16733 0.17087 Eigenvalues --- 0.17782 0.19200 0.20004 0.21922 0.22049 Eigenvalues --- 0.22607 0.22901 0.23210 0.23883 0.24088 Eigenvalues --- 0.24170 0.24454 0.24738 0.24990 0.25050 Eigenvalues --- 0.25134 0.25527 0.25894 0.26489 0.27741 Eigenvalues --- 0.28463 0.29364 0.29635 0.30238 0.31581 Eigenvalues --- 0.33041 0.33486 0.34208 0.34897 0.34968 Eigenvalues --- 0.34986 0.35078 0.35160 0.35470 0.35791 Eigenvalues --- 0.35932 0.35943 0.35967 0.36025 0.36067 Eigenvalues --- 0.36156 0.36332 0.36388 0.36497 0.36651 Eigenvalues --- 0.37290 0.41322 0.42185 0.42921 0.43337 Eigenvalues --- 0.43745 0.44719 0.45883 0.46018 0.47010 Eigenvalues --- 0.47209 0.47431 0.48038 0.48221 0.48337 Eigenvalues --- 0.48649 0.49732 0.49976 0.51104 0.52425 Eigenvalues --- 0.53383 0.53733 0.55912 0.57226 0.60821 Eigenvalues --- 0.64249 0.65646 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.67929887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20033 0.79967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 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-0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.217936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568448 2.601293 2 9 0 -3.556836 -0.948639 1.732519 3 9 0 -6.924169 -0.956233 -1.508441 4 8 0 -0.782463 0.317874 -1.213059 5 7 0 -2.185519 1.986127 0.811779 6 7 0 1.563812 -1.043259 0.235925 7 7 0 -1.977172 2.728116 -0.296787 8 7 0 -3.799990 3.456468 0.806340 9 7 0 8.661259 0.770457 -1.745184 10 6 0 -1.503147 -0.183674 -0.114879 11 6 0 -0.863789 -1.545503 0.272731 12 6 0 -1.377442 0.813513 1.056469 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935643 15 6 0 0.492091 -1.363909 0.888199 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407403 -0.218011 -1.795944 18 6 0 2.656646 -0.934454 1.064370 19 6 0 -5.260752 -0.965007 0.137141 20 6 0 -4.734534 -0.403541 -2.158105 21 6 0 -3.281064 2.423668 1.445420 22 6 0 2.397081 -1.182589 2.384950 23 6 0 -5.637962 -0.774182 -1.180002 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970383 3.596939 -0.251941 26 6 0 5.120798 -0.537362 1.252847 27 6 0 4.031245 -0.254683 -0.876983 28 6 0 6.331900 -0.191512 0.686083 29 6 0 5.237745 0.091827 -1.455192 30 6 0 6.396817 0.125691 -0.674843 31 6 0 7.646051 0.481581 -1.265312 32 1 0 -1.518435 -1.986328 1.025275 33 1 0 -0.334417 1.113624 1.139832 34 1 0 -1.701172 0.378213 1.996736 35 1 0 -0.098825 -2.050040 -1.675091 36 1 0 -1.754762 -2.608254 -1.388287 37 1 0 -0.394640 -3.447274 -0.632363 38 1 0 -1.022497 1.255026 -1.303292 39 1 0 -2.679152 0.066389 -2.540513 40 1 0 -5.972092 -1.251219 0.896122 41 1 0 -5.068067 -0.265295 -3.175531 42 1 0 -3.649188 1.970909 2.350788 43 1 0 3.071652 -1.160827 3.223305 44 1 0 -3.091770 4.355839 -1.006480 45 1 0 5.088260 -0.786858 2.303839 46 1 0 3.129407 -0.282568 -1.469882 47 1 0 7.228758 -0.167754 1.287747 48 1 0 5.289354 0.337022 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075263 4.854511 7 N 5.853844 4.486864 6.286120 2.841858 1.350139 8 N 7.008932 4.507981 5.881381 4.799397 2.183677 9 N 9.329282 12.819187 15.682572 9.469523 11.210197 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786118 3.395722 5.781111 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622822 11.064995 5.108623 6.659120 25 C 6.973049 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700607 12.364521 6.454503 7.742404 27 C 4.962488 8.054194 10.995999 4.859274 6.820653 28 C 6.064790 9.972732 13.458235 7.381082 8.792289 29 C 6.276922 9.412158 12.207105 6.029314 7.989517 30 C 6.749112 10.296834 13.390822 7.201991 8.906614 31 C 8.172087 11.684913 14.643009 8.430266 10.160598 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183847 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914442 2.507558 5.179716 36 H 4.821293 3.967521 5.428294 3.088413 5.112160 37 H 3.909532 4.672829 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410788 42 H 5.647597 2.985724 5.846992 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059875 6.584575 44 H 7.926607 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665464 12.603991 6.932127 7.926131 46 H 4.890313 7.443444 10.076194 3.966007 6.213002 47 H 6.762498 10.822968 14.448034 8.406517 9.669248 48 H 7.097245 9.893123 12.322255 6.208001 8.342758 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913593 13.000294 0.000000 10 C 3.204402 2.955725 4.401677 10.338444 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573776 2.420059 3.593955 10.422410 1.543450 13 C 4.635003 3.282229 4.147051 11.755475 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243762 12.872232 2.558087 17 C 5.433462 3.601763 4.519713 12.109181 2.540345 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960781 4.704370 14.155472 3.846244 20 C 6.768292 4.568897 4.955903 13.453477 3.829488 21 C 6.079086 2.197296 1.320752 12.471252 3.520476 22 C 2.309125 6.451311 7.900414 7.753214 4.739067 23 C 7.344576 5.142718 5.022161 14.393508 4.310439 24 C 2.447950 6.832037 8.743938 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062913 4.057659 26 C 3.733927 7.965293 9.784196 4.820108 6.772918 27 C 2.819334 6.733112 8.828049 4.820966 5.587069 28 C 4.864441 8.861769 10.769281 3.501764 7.875885 29 C 4.200724 7.768330 9.905351 3.502154 6.878370 30 C 5.055085 8.777200 10.828797 2.586319 7.925825 31 C 6.447673 9.929320 12.006396 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012054 2.714610 4.196466 9.453215 2.150165 34 H 3.972551 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012506 5.451393 6.766107 10.956120 2.750176 37 H 3.220054 6.383766 7.831215 10.051713 3.485350 38 H 3.786859 2.023476 4.124483 9.705937 1.926969 39 H 5.190633 3.551320 4.893908 11.390048 2.707253 40 H 7.567625 5.763464 5.185403 15.006619 4.704597 41 H 7.498339 5.176998 5.595966 13.842438 4.699245 42 H 6.382259 3.221592 2.148243 13.029397 3.915001 43 H 3.348409 7.280492 8.624418 7.723952 5.746920 44 H 7.236593 2.096538 2.144005 12.309929 4.891406 45 H 4.094355 8.308949 9.962394 5.620154 7.047033 46 H 2.437112 6.042973 8.196226 5.637911 4.827667 47 H 5.827903 9.779875 11.618950 3.482954 8.843855 48 H 4.827374 7.962462 10.164614 3.483763 7.219913 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538025 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640072 8.275349 6.579054 4.716045 27 C 5.191282 5.842360 7.011921 5.292845 4.107538 28 C 7.333628 7.783394 9.376164 7.637272 5.959760 29 C 6.549449 7.112663 8.277429 6.556570 5.489252 30 C 7.510472 7.994351 9.381571 7.631568 6.287114 31 C 8.882118 9.323319 10.679013 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776608 8.535244 6.906697 4.843738 46 H 4.536223 5.281622 6.177582 4.507732 3.699363 47 H 8.271503 8.665048 10.352892 8.619772 6.853693 48 H 7.009063 7.573976 8.532550 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832172 4.136892 4.805318 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885413 7.713648 1.466523 9.229006 9.082050 25 C 4.524883 4.138693 7.343681 5.119427 4.769647 26 C 9.089185 9.062413 2.503048 10.450084 10.429768 27 C 8.086100 7.495286 2.473957 9.374125 8.860152 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401587 8.657407 3.750136 10.671029 10.009286 30 C 10.425309 9.874094 4.258832 11.736604 11.242203 31 C 11.767861 11.088275 5.685661 13.063118 12.444252 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645749 4.234730 5.203377 35 H 4.561427 3.783864 4.042499 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061129 4.014596 5.210193 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082073 5.858648 5.164941 45 H 9.207305 9.450296 2.733279 10.574893 10.795515 46 H 7.330138 6.545255 2.659115 8.569890 7.894925 47 H 11.206153 11.074276 4.641329 12.567711 12.451901 48 H 9.742663 8.743339 4.614766 10.953846 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889514 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204227 8.115841 0.000000 26 C 8.910447 3.019372 11.032940 1.398951 9.209996 27 C 8.126314 3.764534 9.687892 1.398626 8.015513 28 C 9.991238 4.398999 12.128453 2.417414 10.087850 29 C 9.296297 4.943703 10.913602 2.418031 9.005941 30 C 10.170427 5.203059 12.078943 2.792512 9.998642 31 C 11.424605 6.606479 13.343509 4.219360 11.110403 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654243 3.879717 34 H 2.642705 4.402555 5.188255 5.930561 4.126456 35 H 6.314926 4.844167 5.705696 4.822751 6.493040 36 H 5.973251 5.788578 4.299586 6.342465 6.424440 37 H 6.864152 4.693260 5.910817 5.330209 7.510001 38 H 3.744632 5.589151 5.043352 5.593859 3.222446 39 H 4.669767 7.182497 3.363347 7.317106 4.217483 40 H 4.587826 8.500845 2.156269 9.957269 5.816609 41 H 5.637117 9.353545 2.136792 9.739874 5.278684 42 H 1.077124 6.819317 4.894613 8.231691 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439186 44 H 3.127449 8.503144 5.729775 8.726139 1.077030 45 H 9.004995 2.721328 11.277816 2.156389 9.523204 46 H 7.544325 4.025676 8.785925 2.139168 7.330852 47 H 10.825741 5.057554 13.115259 3.397043 10.980256 48 H 9.665437 5.881907 11.063433 3.397907 9.161416 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700693 4.999881 6.808014 6.231148 7.041206 34 H 6.923216 6.443557 8.159207 7.755411 8.531034 35 H 6.172964 4.573594 7.098133 5.754557 6.922981 36 H 7.650981 6.267264 8.691246 7.496003 8.627381 37 H 6.514727 5.462686 7.588454 6.702689 7.674098 38 H 6.891050 5.291622 7.754821 6.369202 7.531040 39 H 8.694442 6.920971 9.574784 7.990984 9.265930 40 H 11.121558 10.208023 12.351329 11.532254 12.544071 41 H 11.112944 9.385143 12.036476 10.454514 11.740949 42 H 9.187467 8.623272 10.347436 9.848554 10.652770 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823149 8.485931 10.599468 9.368242 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358952 3.320350 0.000000 34 H 9.900618 2.562847 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718171 4.514448 1.770872 37 H 8.971579 2.478920 4.893475 4.822193 1.768347 38 H 8.703068 4.021760 2.542107 3.481320 3.451791 39 H 10.411932 4.275015 4.487697 4.651914 3.447653 40 H 13.897057 4.515764 6.118435 4.701824 6.460999 41 H 12.878492 5.762691 6.552192 6.205033 5.489080 42 H 11.953105 4.685811 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595138 5.162651 5.902280 44 H 11.418304 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862778 6.895512 6.658330 46 H 4.585395 5.543558 4.556099 5.982355 3.686129 47 H 2.667186 8.938091 7.672381 8.974653 8.124954 48 H 2.667297 8.013398 6.747054 8.315329 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337883 4.230135 43 H 6.830527 5.666497 6.564182 8.234039 9.338803 44 H 7.101546 8.264566 3.739657 4.574155 6.584470 45 H 7.986002 6.764709 7.383904 9.193936 11.159242 46 H 5.410229 4.809959 4.430604 5.916703 9.453758 47 H 9.686115 8.518114 8.764758 10.624362 13.251026 48 H 7.716458 7.080930 6.490681 7.973174 11.870880 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474067 4.155702 9.290450 0.000000 45 H 11.551904 9.162450 2.247661 10.213640 0.000000 46 H 8.373059 8.100928 4.775005 7.773841 4.281633 47 H 13.082135 11.137039 4.691919 11.499551 2.448972 48 H 10.396494 10.303227 6.323594 9.415041 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650506283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252311441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003290 -0.000002035 2 9 0.000000399 -0.000003471 -0.000000883 3 9 0.000000140 -0.000000142 -0.000000623 4 8 -0.000000226 0.000001384 0.000000629 5 7 -0.000000646 -0.000001781 0.000003071 6 7 0.000000307 0.000000161 -0.000001391 7 7 -0.000000895 -0.000000238 0.000003907 8 7 -0.000001079 -0.000002393 0.000005157 9 7 -0.000000420 0.000005084 0.000000497 10 6 -0.000000007 -0.000000348 0.000000014 11 6 0.000000453 -0.000000636 -0.000001888 12 6 -0.000000180 -0.000001903 0.000001335 13 6 0.000000023 -0.000000290 -0.000000115 14 6 0.000000671 0.000001020 -0.000003152 15 6 0.000000503 -0.000001052 -0.000001779 16 6 0.000000226 -0.000001838 -0.000000665 17 6 -0.000000057 0.000001359 0.000000155 18 6 0.000000324 -0.000000602 -0.000001378 19 6 0.000000340 -0.000001840 -0.000000748 20 6 -0.000000097 0.000001432 -0.000000067 21 6 -0.000000692 -0.000002951 0.000003679 22 6 0.000000530 -0.000002493 -0.000001629 23 6 0.000000112 -0.000000196 -0.000000403 24 6 0.000000213 0.000000600 -0.000000979 25 6 -0.000001147 -0.000000545 0.000005266 26 6 0.000000208 -0.000000094 -0.000000987 27 6 -0.000000010 0.000002450 -0.000000521 28 6 0.000000087 0.000001061 -0.000000604 29 6 -0.000000198 0.000003604 -0.000000152 30 6 -0.000000146 0.000002926 -0.000000232 31 6 -0.000000256 0.000004127 0.000000176 32 1 0.000000685 -0.000001870 -0.000002445 33 1 -0.000000292 -0.000001645 0.000001673 34 1 0.000000012 -0.000003243 0.000000775 35 1 0.000000482 0.000002233 -0.000002637 36 1 0.000000686 0.000001324 -0.000003259 37 1 0.000001006 0.000000729 -0.000004508 38 1 -0.000000528 0.000001458 0.000001915 39 1 -0.000000250 0.000002601 0.000000423 40 1 0.000000439 -0.000003099 -0.000001100 41 1 -0.000000203 0.000002707 0.000000160 42 1 -0.000000450 -0.000004328 0.000003061 43 1 0.000000594 -0.000003404 -0.000001680 44 1 -0.000001483 0.000000393 0.000006273 45 1 0.000000402 -0.000001514 -0.000001334 46 1 -0.000000049 0.000002966 -0.000000491 47 1 0.000000137 0.000000537 -0.000000657 48 1 -0.000000329 0.000005050 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 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 19 20 31 DE= -2.68D-11 DEPred=-2.22D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00246 0.00331 0.00386 0.00621 Eigenvalues --- 0.00790 0.00988 0.01393 0.01422 0.01593 Eigenvalues --- 0.01756 0.01852 0.01935 0.02107 0.02120 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02229 Eigenvalues --- 0.02231 0.02244 0.02256 0.02264 0.02285 Eigenvalues --- 0.02298 0.02315 0.02320 0.02333 0.02451 Eigenvalues --- 0.02498 0.02536 0.02732 0.03202 0.04020 Eigenvalues --- 0.04929 0.04967 0.05182 0.05520 0.05670 Eigenvalues --- 0.05747 0.05863 0.05954 0.06263 0.06511 Eigenvalues --- 0.07709 0.08197 0.08473 0.09307 0.12547 Eigenvalues --- 0.15236 0.15323 0.15558 0.15957 0.15984 Eigenvalues --- 0.15994 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16022 0.16036 0.16068 0.16719 0.17127 Eigenvalues --- 0.17843 0.19265 0.20048 0.21947 0.22053 Eigenvalues --- 0.22610 0.23034 0.23196 0.23949 0.24087 Eigenvalues --- 0.24163 0.24485 0.24738 0.24991 0.25041 Eigenvalues --- 0.25130 0.25556 0.25898 0.26527 0.27813 Eigenvalues --- 0.28523 0.29333 0.29657 0.30252 0.31694 Eigenvalues --- 0.33052 0.33511 0.34255 0.34895 0.34969 Eigenvalues --- 0.34997 0.35066 0.35161 0.35457 0.35785 Eigenvalues --- 0.35932 0.35935 0.35962 0.36020 0.36068 Eigenvalues --- 0.36154 0.36343 0.36398 0.36497 0.36659 Eigenvalues --- 0.37271 0.41320 0.42188 0.42924 0.43400 Eigenvalues --- 0.43872 0.44627 0.46013 0.46036 0.47005 Eigenvalues --- 0.47200 0.47429 0.48038 0.48230 0.48337 Eigenvalues --- 0.48639 0.49772 0.49970 0.50862 0.52493 Eigenvalues --- 0.53378 0.53755 0.55849 0.57216 0.60939 Eigenvalues --- 0.64272 0.65633 1.28222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.67656503D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79634 0.20366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 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0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 -0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 0.00000 2.64125 R50 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0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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=-1.271494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568447 2.601292 2 9 0 -3.556836 -0.948640 1.732518 3 9 0 -6.924169 -0.956233 -1.508440 4 8 0 -0.782464 0.317875 -1.213059 5 7 0 -2.185520 1.986127 0.811781 6 7 0 1.563812 -1.043259 0.235924 7 7 0 -1.977174 2.728117 -0.296785 8 7 0 -3.799991 3.456467 0.806343 9 7 0 8.661262 0.770453 -1.745183 10 6 0 -1.503148 -0.183673 -0.114879 11 6 0 -0.863788 -1.545503 0.272730 12 6 0 -1.377442 0.813513 1.056469 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773882 -2.473130 -0.935645 15 6 0 0.492091 -1.363909 0.888198 16 6 0 -3.929419 -0.769894 0.444904 17 6 0 -3.407404 -0.218010 -1.795944 18 6 0 2.656646 -0.934453 1.064369 19 6 0 -5.260752 -0.965008 0.137141 20 6 0 -4.734534 -0.403539 -2.158105 21 6 0 -3.281065 2.423666 1.445423 22 6 0 2.397080 -1.182588 2.384949 23 6 0 -5.637962 -0.774182 -1.180002 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970384 3.596939 -0.251937 26 6 0 5.120797 -0.537355 1.252849 27 6 0 4.031247 -0.254690 -0.876986 28 6 0 6.331900 -0.191506 0.686085 29 6 0 5.237748 0.091818 -1.455194 30 6 0 6.396819 0.125689 -0.674843 31 6 0 7.646053 0.481578 -1.265312 32 1 0 -1.518434 -1.986328 1.025273 33 1 0 -0.334418 1.113624 1.139833 34 1 0 -1.701172 0.378212 1.996736 35 1 0 -0.098825 -2.050037 -1.675093 36 1 0 -1.754762 -2.608252 -1.388290 37 1 0 -0.394639 -3.447273 -0.632367 38 1 0 -1.022498 1.255027 -1.303292 39 1 0 -2.679153 0.066392 -2.540513 40 1 0 -5.972091 -1.251221 0.896122 41 1 0 -5.068068 -0.265293 -3.175530 42 1 0 -3.649188 1.970907 2.350790 43 1 0 3.071652 -1.160827 3.223304 44 1 0 -3.091772 4.355840 -1.006476 45 1 0 5.088257 -0.786845 2.303842 46 1 0 3.129411 -0.282581 -1.469886 47 1 0 7.228756 -0.167743 1.287750 48 1 0 5.289359 0.337007 -2.506104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941970 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075264 4.854512 7 N 5.853843 4.486864 6.286120 2.841858 1.350139 8 N 7.008930 4.507981 5.881380 4.799398 2.183677 9 N 9.329282 12.819188 15.682575 9.469526 11.210201 10 C 3.787828 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544483 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786116 3.395722 5.781111 4.212468 1.339089 22 C 1.710648 5.994123 10.104227 5.030562 5.789287 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622822 11.064996 5.108624 6.659122 25 C 6.973048 4.994425 6.159756 4.057464 2.083800 26 C 4.693865 8.700606 12.364521 6.454503 7.742401 27 C 4.962488 8.054196 10.996001 4.859279 6.820659 28 C 6.064790 9.972731 13.458236 7.381083 8.792288 29 C 6.276922 9.412160 12.207108 6.029318 7.989524 30 C 6.749112 10.296835 13.390824 7.201993 8.906617 31 C 8.172087 11.684914 14.643012 8.430268 10.160601 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239397 3.871458 7.397464 2.523898 2.072549 34 H 3.183845 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978226 6.914442 2.507558 5.179716 36 H 4.821293 3.967521 5.428294 3.088413 5.112160 37 H 3.909533 4.672829 7.043263 3.829354 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647595 2.985724 5.846992 4.863296 2.123937 43 H 2.442975 6.797375 11.061089 6.059875 6.584574 44 H 7.926606 5.987979 6.569426 4.656259 3.121360 45 H 4.423411 8.665461 12.603990 6.932125 7.926125 46 H 4.890314 7.443448 10.076198 3.966014 6.213013 47 H 6.762498 10.822966 14.448034 8.406516 9.669245 48 H 7.097245 9.893127 12.322259 6.208007 8.342767 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588684 10.913598 13.000299 0.000000 10 C 3.204402 2.955725 4.401677 10.338446 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573776 2.420059 3.593955 10.422413 1.543450 13 C 4.635004 3.282229 4.147051 11.755477 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073996 4.243762 12.872234 2.558087 17 C 5.433462 3.601763 4.519712 12.109183 2.540345 18 C 1.375662 6.061308 7.812485 6.845122 4.388414 19 C 6.825728 4.960781 4.704370 14.155474 3.846244 20 C 6.768293 4.568897 4.955903 13.453480 3.829488 21 C 6.079086 2.197296 1.320752 12.471256 3.520476 22 C 2.309125 6.451311 7.900413 7.753214 4.739066 23 C 7.344577 5.142717 5.022160 14.393510 4.310439 24 C 2.447950 6.832039 8.743940 5.378830 5.503003 25 C 6.506027 1.320352 1.352012 12.062918 4.057660 26 C 3.733927 7.965291 9.784194 4.820109 6.772918 27 C 2.819334 6.733120 8.828057 4.820966 5.587072 28 C 4.864441 8.861769 10.769280 3.501764 7.875885 29 C 4.200724 7.768339 9.905359 3.502154 6.878373 30 C 5.055085 8.777204 10.828801 2.586319 7.925827 31 C 6.447673 9.929325 12.006400 1.159471 9.245211 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012055 2.714610 4.196466 9.453218 2.150165 34 H 3.972551 3.295220 3.911232 11.024330 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012506 5.451393 6.766107 10.956120 2.750176 37 H 3.220053 6.383766 7.831215 10.051712 3.485350 38 H 3.786860 2.023476 4.124483 9.705940 1.926969 39 H 5.190634 3.551319 4.893908 11.390051 2.707253 40 H 7.567625 5.763464 5.185403 15.006621 4.704597 41 H 7.498339 5.176997 5.595965 13.842441 4.699245 42 H 6.382259 3.221592 2.148243 13.029400 3.915001 43 H 3.348409 7.280491 8.624417 7.723952 5.746919 44 H 7.236595 2.096538 2.144005 12.309935 4.891406 45 H 4.094355 8.308943 9.962387 5.620154 7.047031 46 H 2.437112 6.042986 8.196238 5.637911 4.827673 47 H 5.827903 9.779873 11.618946 3.482954 8.843854 48 H 4.827374 7.962474 10.164626 3.483763 7.219917 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471722 6.136362 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538026 6.991662 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640070 8.275348 6.579055 4.716045 27 C 5.191283 5.842365 7.011924 5.292843 4.107538 28 C 7.333628 7.783393 9.376164 7.637274 5.959761 29 C 6.549449 7.112668 8.277432 6.556568 5.489252 30 C 7.510472 7.994353 9.381573 7.631568 6.287115 31 C 8.882119 9.323321 10.679015 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154607 5.039805 3.415750 5.645336 6.465169 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776604 8.535242 6.906700 4.843738 46 H 4.536223 5.281630 6.177587 4.507728 3.699363 47 H 8.271503 8.665045 10.352891 8.619774 6.853693 48 H 7.009064 7.573983 8.532554 6.864845 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832172 4.136892 4.805318 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713650 1.466523 9.229006 9.082051 25 C 4.524884 4.138693 7.343681 5.119427 4.769647 26 C 9.089184 9.062413 2.503048 10.450084 10.429768 27 C 8.086102 7.495289 2.473957 9.374127 8.860155 28 C 10.280437 10.050632 3.768628 11.631389 11.428051 29 C 9.401589 8.657410 3.750136 10.671032 10.009290 30 C 10.425311 9.874096 4.258832 11.736605 11.242205 31 C 11.767862 11.088278 5.685661 13.063120 12.444254 32 H 2.762135 3.828109 4.305725 3.979549 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645748 4.234731 5.203377 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161630 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892417 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061129 4.014596 5.210193 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392709 4.652202 8.082074 5.858648 5.164941 45 H 9.207303 9.450295 2.733279 10.574891 10.795514 46 H 7.330142 6.545260 2.659115 8.569894 7.894929 47 H 11.206152 11.074276 4.641329 12.567710 12.451901 48 H 9.742666 8.743343 4.614766 10.953850 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889515 2.532270 9.736542 0.000000 25 C 2.086654 7.655503 5.204227 8.115843 0.000000 26 C 8.910444 3.019372 11.032939 1.398951 9.209994 27 C 8.126320 3.764534 9.687895 1.398626 8.015521 28 C 9.991236 4.398999 12.128454 2.417414 10.087849 29 C 9.296303 4.943703 10.913604 2.418031 9.005950 30 C 10.170430 5.203059 12.078945 2.792512 9.998646 31 C 11.424609 6.606479 13.343511 4.219360 11.110407 32 H 4.767751 4.222082 4.827323 5.677456 5.908664 33 H 3.239186 3.779416 6.088763 4.654244 3.879716 34 H 2.642705 4.402554 5.188256 5.930561 4.126456 35 H 6.314926 4.844167 5.705696 4.822752 6.493040 36 H 5.973252 5.788579 4.299587 6.342465 6.424441 37 H 6.864152 4.693260 5.910817 5.330209 7.510001 38 H 3.744632 5.589151 5.043352 5.593861 3.222446 39 H 4.669767 7.182497 3.363347 7.317107 4.217483 40 H 4.587826 8.500844 2.156269 9.957269 5.816609 41 H 5.637117 9.353545 2.136792 9.739876 5.278684 42 H 1.077124 6.819315 4.894613 8.231692 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439185 44 H 3.127449 8.503144 5.729775 8.726141 1.077030 45 H 9.004988 2.721327 11.277815 2.156389 9.523197 46 H 7.544335 4.025677 8.785928 2.139168 7.330865 47 H 10.825737 5.057553 13.115259 3.397044 10.980252 48 H 9.665447 5.881908 11.063437 3.397907 9.161429 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700690 4.999887 6.808013 6.231154 7.041208 34 H 6.923214 6.443561 8.159205 7.755415 8.531035 35 H 6.172966 4.573592 7.098135 5.754556 6.922982 36 H 7.650983 6.267263 8.691248 7.496002 8.627381 37 H 6.514729 5.462682 7.588455 6.702685 7.674097 38 H 6.891049 5.291628 7.754820 6.369208 7.531043 39 H 8.694442 6.920974 9.574785 7.990988 9.265932 40 H 11.121557 10.208025 12.351328 11.532256 12.544072 41 H 11.112945 9.385146 12.036477 10.454518 11.740952 42 H 9.187464 8.623277 10.347434 9.848560 10.652772 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823146 8.485940 10.599468 9.368252 10.394110 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358954 3.320350 0.000000 34 H 9.900619 2.562847 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703071 4.021760 2.542106 3.481320 3.451791 39 H 10.411935 4.275015 4.487696 4.651914 3.447654 40 H 13.897059 4.515764 6.118435 4.701824 6.460999 41 H 12.878495 5.762691 6.552192 6.205033 5.489081 42 H 11.953107 4.685811 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595137 5.162650 5.902280 44 H 11.418310 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862773 6.895507 6.658333 46 H 4.585395 5.543558 4.556109 5.982361 3.686125 47 H 2.667186 8.938092 7.672377 8.974650 8.124956 48 H 2.667297 8.013398 6.747062 8.315334 5.951561 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055460 4.604983 2.384969 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337883 4.230136 43 H 6.830527 5.666498 6.564181 8.234039 9.338803 44 H 7.101547 8.264567 3.739657 4.574155 6.584470 45 H 7.986004 6.764713 7.383900 9.193935 11.159240 46 H 5.410226 4.809952 4.430614 5.916708 9.453761 47 H 9.686117 8.518117 8.764757 10.624362 13.251025 48 H 7.716456 7.080925 6.490690 7.973180 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551904 9.162443 2.247659 10.213633 0.000000 46 H 8.373063 8.100937 4.775006 7.773855 4.281633 47 H 13.082136 11.137035 4.691919 11.499547 2.448972 48 H 10.396499 10.303236 6.323594 9.415055 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649797266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251602429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1646 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003326 -0.000002003 2 9 0.000000396 -0.000003459 -0.000000919 3 9 0.000000111 -0.000000142 -0.000000641 4 8 -0.000000203 0.000001366 0.000000625 5 7 -0.000000733 -0.000001793 0.000003124 6 7 0.000000326 0.000000175 -0.000001358 7 7 -0.000000764 -0.000000104 0.000003887 8 7 -0.000000946 -0.000002376 0.000005328 9 7 -0.000000451 0.000005089 0.000000504 10 6 -0.000000066 -0.000000376 0.000000031 11 6 0.000000421 -0.000000623 -0.000001899 12 6 -0.000000141 -0.000001974 0.000001323 13 6 -0.000000019 -0.000000312 -0.000000046 14 6 0.000000672 0.000001030 -0.000003153 15 6 0.000000544 -0.000001024 -0.000001809 16 6 0.000000206 -0.000001823 -0.000000741 17 6 0.000000030 0.000001357 0.000000228 18 6 0.000000298 -0.000000627 -0.000001457 19 6 0.000000419 -0.000001821 -0.000000731 20 6 -0.000000128 0.000001433 -0.000000126 21 6 -0.000000808 -0.000002916 0.000003641 22 6 0.000000531 -0.000002468 -0.000001613 23 6 0.000000105 -0.000000220 -0.000000295 24 6 0.000000236 0.000000606 -0.000001015 25 6 -0.000001267 -0.000000697 0.000005151 26 6 0.000000121 -0.000000135 -0.000000982 27 6 -0.000000015 0.000002459 -0.000000461 28 6 0.000000093 0.000001014 -0.000000503 29 6 -0.000000310 0.000003624 -0.000000179 30 6 -0.000000196 0.000002932 -0.000000273 31 6 -0.000000100 0.000004158 0.000000119 32 1 0.000000697 -0.000001869 -0.000002444 33 1 -0.000000283 -0.000001639 0.000001676 34 1 0.000000008 -0.000003227 0.000000770 35 1 0.000000479 0.000002226 -0.000002631 36 1 0.000000694 0.000001325 -0.000003256 37 1 0.000001005 0.000000728 -0.000004508 38 1 -0.000000536 0.000001482 0.000001907 39 1 -0.000000247 0.000002601 0.000000399 40 1 0.000000441 -0.000003090 -0.000001118 41 1 -0.000000209 0.000002707 0.000000134 42 1 -0.000000428 -0.000004313 0.000003027 43 1 0.000000593 -0.000003404 -0.000001675 44 1 -0.000001476 0.000000400 0.000006268 45 1 0.000000420 -0.000001538 -0.000001349 46 1 -0.000000034 0.000002990 -0.000000477 47 1 0.000000178 0.000000515 -0.000000653 48 1 -0.000000317 0.000005081 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 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 19 20 32 DE= 5.46D-12 DEPred=-1.27D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00111 0.00261 0.00367 0.00388 0.00624 Eigenvalues --- 0.00784 0.00990 0.01385 0.01431 0.01593 Eigenvalues --- 0.01755 0.01852 0.01935 0.02107 0.02120 Eigenvalues --- 0.02180 0.02187 0.02194 0.02223 0.02229 Eigenvalues --- 0.02231 0.02244 0.02256 0.02265 0.02285 Eigenvalues --- 0.02298 0.02315 0.02320 0.02333 0.02454 Eigenvalues --- 0.02498 0.02536 0.02731 0.03198 0.03998 Eigenvalues --- 0.04945 0.04960 0.05161 0.05526 0.05668 Eigenvalues --- 0.05743 0.05883 0.05967 0.06272 0.06470 Eigenvalues --- 0.07703 0.08157 0.08482 0.09284 0.12545 Eigenvalues --- 0.15174 0.15318 0.15565 0.15954 0.15982 Eigenvalues --- 0.15993 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16022 0.16037 0.16066 0.16731 0.17093 Eigenvalues --- 0.17782 0.19255 0.19982 0.21936 0.22050 Eigenvalues --- 0.22605 0.22921 0.23195 0.23907 0.24083 Eigenvalues --- 0.24156 0.24466 0.24740 0.24983 0.25043 Eigenvalues --- 0.25141 0.25579 0.25909 0.26557 0.27746 Eigenvalues --- 0.28511 0.29324 0.29667 0.30269 0.31573 Eigenvalues --- 0.33076 0.33511 0.34209 0.34868 0.34965 Eigenvalues --- 0.34994 0.35055 0.35172 0.35427 0.35786 Eigenvalues --- 0.35929 0.35933 0.35961 0.36019 0.36075 Eigenvalues --- 0.36153 0.36347 0.36404 0.36498 0.36660 Eigenvalues --- 0.37402 0.41268 0.42194 0.42923 0.43413 Eigenvalues --- 0.43862 0.44505 0.45947 0.46030 0.46978 Eigenvalues --- 0.47200 0.47433 0.48037 0.48229 0.48330 Eigenvalues --- 0.48660 0.49827 0.49938 0.50899 0.52439 Eigenvalues --- 0.53386 0.53768 0.55833 0.57217 0.60784 Eigenvalues --- 0.64093 0.65637 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.85776995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10941299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95411 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 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2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 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0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.758203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568469 2.601306 2 9 0 -3.556832 -0.948605 1.732532 3 9 0 -6.924171 -0.956237 -1.508420 4 8 0 -0.782458 0.317844 -1.213070 5 7 0 -2.185498 1.986136 0.811749 6 7 0 1.563806 -1.043265 0.235938 7 7 0 -1.977141 2.728112 -0.296825 8 7 0 -3.799966 3.456478 0.806281 9 7 0 8.661231 0.770523 -1.745177 10 6 0 -1.503144 -0.183684 -0.114880 11 6 0 -0.863794 -1.545512 0.272747 12 6 0 -1.377428 0.813519 1.056453 13 6 0 -2.968396 -0.395098 -0.486706 14 6 0 -0.773891 -2.473156 -0.935616 15 6 0 0.492086 -1.363919 0.888213 16 6 0 -3.929417 -0.769879 0.444916 17 6 0 -3.407402 -0.218037 -1.795942 18 6 0 2.656642 -0.934466 1.064380 19 6 0 -5.260752 -0.964991 0.137159 20 6 0 -4.734534 -0.403566 -2.158098 21 6 0 -3.281046 2.423684 1.445377 22 6 0 2.397082 -1.182609 2.384959 23 6 0 -5.637963 -0.774187 -1.179987 24 6 0 3.953435 -0.572928 0.482738 25 6 0 -2.970352 3.596936 -0.251996 26 6 0 5.120811 -0.537468 1.252828 27 6 0 4.031210 -0.254566 -0.876949 28 6 0 6.331909 -0.191601 0.686062 29 6 0 5.237705 0.091962 -1.455158 30 6 0 6.396798 0.125724 -0.674836 31 6 0 7.646027 0.481632 -1.265306 32 1 0 -1.518443 -1.986324 1.025295 33 1 0 -0.334400 1.113624 1.139806 34 1 0 -1.701156 0.378236 1.996729 35 1 0 -0.098831 -2.050077 -1.675068 36 1 0 -1.754771 -2.608278 -1.388260 37 1 0 -0.394655 -3.447297 -0.632324 38 1 0 -1.022483 1.254998 -1.303313 39 1 0 -2.679151 0.066347 -2.540518 40 1 0 -5.972091 -1.251186 0.896146 41 1 0 -5.068069 -0.265336 -3.175525 42 1 0 -3.649177 1.970936 2.350747 43 1 0 3.071655 -1.160847 3.223312 44 1 0 -3.091733 4.355828 -1.006544 45 1 0 5.088294 -0.787066 2.303796 46 1 0 3.129355 -0.282373 -1.469826 47 1 0 7.228783 -0.167926 1.287704 48 1 0 5.289293 0.337251 -2.506045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521019 4.240001 6.279423 0.000000 5 N 4.941996 3.367655 6.041173 2.975164 0.000000 6 N 2.557707 5.335699 8.665801 3.075255 4.854493 7 N 5.853868 4.486865 6.286135 2.841859 1.350140 8 N 7.008957 4.507971 5.881373 4.799391 2.183677 9 N 9.329281 12.819162 15.682554 9.469494 11.210134 10 C 3.787842 2.866299 5.650339 1.406036 2.456087 11 C 2.830144 3.120853 6.344129 2.384610 3.809194 12 C 3.544507 2.883048 6.362152 2.398002 1.444952 13 C 4.969821 2.361703 4.123946 2.411268 2.822975 14 C 3.954005 4.145844 6.360432 2.804771 4.993115 15 C 1.743645 4.156813 7.804546 2.977950 4.289309 16 C 5.209070 1.352301 3.580335 3.719598 3.281987 17 C 6.196673 3.606410 3.604895 2.741758 3.626497 18 C 2.533756 6.249311 9.920270 4.310739 5.660393 19 C 6.519257 2.334272 2.339866 4.850144 4.315253 20 C 7.350515 4.101348 2.349901 4.127035 4.585657 21 C 5.786144 3.395710 5.781102 4.212462 1.339089 22 C 1.710648 5.994122 10.104227 5.030571 5.789298 23 C 7.460995 3.583894 1.339904 4.976902 4.848289 24 C 3.971890 7.622809 11.064988 5.108613 6.659095 25 C 6.973074 4.994421 6.159762 4.057460 2.083801 26 C 4.693867 8.700611 12.364524 6.454518 7.742433 27 C 4.962485 8.054158 10.995975 4.859221 6.820549 28 C 6.064791 9.972730 13.458235 7.381088 8.792300 29 C 6.276920 9.412121 12.207079 6.029261 7.989411 30 C 6.749111 10.296813 13.390808 7.201967 8.906563 31 C 8.172086 11.684890 14.642993 8.430238 10.160539 32 H 2.789243 2.394175 6.058274 3.295624 4.033732 33 H 3.239428 3.871456 7.397466 2.523895 2.072549 34 H 3.183866 2.296483 6.430145 3.339230 2.055263 35 H 4.385286 4.978228 6.914443 2.507557 5.179715 36 H 4.821287 3.967528 5.428294 3.088410 5.112162 37 H 3.909515 4.672833 7.043260 3.829353 5.900394 38 H 5.132316 4.527156 6.305676 0.971603 2.522033 39 H 6.390085 4.478773 4.486769 2.328693 3.894479 40 H 6.937036 2.573825 2.602958 5.817468 4.982536 41 H 8.298030 5.180707 2.588764 4.749504 5.410794 42 H 5.647622 2.985705 5.846973 4.863289 2.123936 43 H 2.442976 6.797375 11.061090 6.059885 6.584587 44 H 7.926632 5.987976 6.569436 4.656255 3.121361 45 H 4.423413 8.665485 12.604004 6.932164 7.926215 46 H 4.890308 7.443390 10.076159 3.965914 6.212840 47 H 6.762501 10.822976 14.448040 8.406535 9.669292 48 H 7.097242 9.893073 12.322219 6.207925 8.342606 6 7 8 9 10 6 N 0.000000 7 N 5.200522 0.000000 8 N 7.024459 2.251677 0.000000 9 N 7.588682 10.913516 13.000220 0.000000 10 C 3.204392 2.955729 4.401671 10.338418 0.000000 11 C 2.479283 4.452844 5.824575 10.008103 1.553577 12 C 3.573758 2.420059 3.593954 10.422363 1.543450 13 C 4.634996 3.282237 4.147042 11.755452 1.526406 14 C 2.980261 5.376714 6.881271 10.009914 2.539114 15 C 1.294938 4.924035 6.454817 8.844519 2.525885 16 C 5.503991 4.074003 4.243752 12.872209 2.558086 17 C 5.433456 3.601777 4.519705 12.109159 2.540345 18 C 1.375662 6.061296 7.812477 6.845121 4.388411 19 C 6.825721 4.960791 4.704360 14.155451 3.846243 20 C 6.768287 4.568913 4.955895 13.453457 3.829487 21 C 6.079068 2.197296 1.320751 12.471189 3.520469 22 C 2.309125 6.451321 7.900428 7.753213 4.739073 23 C 7.344570 5.142731 5.022152 14.393488 4.310438 24 C 2.447949 6.832007 8.743913 5.378830 5.502991 25 C 6.506007 1.320352 1.352013 12.062832 4.057657 26 C 3.733924 7.965323 9.784236 4.820109 6.772929 27 C 2.819335 6.732993 8.827935 4.820967 5.587024 28 C 4.864437 8.861778 10.769300 3.501764 7.875888 29 C 4.200724 7.768206 9.905229 3.502155 6.878325 30 C 5.055083 8.777140 10.828741 2.586320 7.925804 31 C 6.447671 9.929250 12.006329 1.159471 9.245185 32 H 3.318539 4.917755 5.905709 10.904196 2.133013 33 H 3.012031 2.714605 4.196469 9.453160 2.150164 34 H 3.972534 3.295220 3.911233 11.024283 2.194050 35 H 2.725798 5.315891 7.083618 9.203227 2.808862 36 H 4.012510 5.451398 6.766099 10.956130 2.750177 37 H 3.220065 6.383769 7.831209 10.051742 3.485350 38 H 3.786845 2.023476 4.124477 9.705889 1.926969 39 H 5.190628 3.551333 4.893902 11.390025 2.707254 40 H 7.567618 5.763473 5.185393 15.006599 4.704596 41 H 7.498334 5.177015 5.595959 13.842419 4.699246 42 H 6.382242 3.221592 2.148243 13.029341 3.914992 43 H 3.348409 7.280502 8.624437 7.723952 5.746926 44 H 7.236574 2.096538 2.144005 12.309839 4.891405 45 H 4.094348 8.309036 9.962499 5.620156 7.047064 46 H 2.437116 6.042786 8.196046 5.637912 4.827594 47 H 5.827899 9.779919 11.619010 3.482953 8.843870 48 H 4.827376 7.962283 10.164434 3.483763 7.219851 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874826 3.847591 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842443 4.483201 17 C 3.537175 3.649803 1.392184 3.572269 4.870703 18 C 3.659717 4.396503 5.859850 4.258652 2.213768 19 C 4.437187 4.369028 2.443129 4.853588 5.815357 20 C 4.711229 4.804664 2.431639 4.632964 6.125345 21 C 4.792984 2.523421 3.431650 5.994497 5.375212 22 C 3.902108 4.471731 6.136366 4.769361 2.429430 23 C 5.049562 5.067014 2.784050 5.158043 6.496364 24 C 4.918913 5.538003 6.991652 5.288687 3.573655 25 C 5.581910 3.463647 3.998928 6.491363 6.156187 26 C 6.147537 6.640093 8.275357 6.579034 4.716043 27 C 5.191282 5.842278 7.011885 5.292881 4.107537 28 C 7.333624 7.783401 9.376165 7.637259 5.959758 29 C 6.549447 7.112581 8.277392 6.556603 5.489251 30 C 7.510469 7.994312 9.381552 7.631578 6.287113 31 C 8.882115 9.323275 10.678991 8.929417 7.695620 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623852 34 H 2.715529 1.085537 2.893335 4.193912 3.012345 35 H 2.152612 4.158870 3.519313 1.086965 2.718531 36 H 2.163852 4.222287 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426805 2.678851 3.754482 3.735697 39 H 3.715921 3.897556 2.124791 3.557358 4.884527 40 H 5.154605 5.039805 3.415750 5.645338 6.465165 41 H 5.586176 5.717902 3.413973 5.322746 6.973965 42 H 4.943871 2.859310 3.756690 6.230361 5.514556 43 H 4.933717 5.328015 7.129714 5.814384 3.485412 44 H 6.436312 4.443281 4.780872 7.211965 7.010661 45 H 6.334646 6.776673 8.535267 6.906656 4.843733 46 H 4.536223 5.281492 6.177524 4.507799 3.699362 47 H 8.271498 8.665078 10.352903 8.619747 6.853691 48 H 7.009063 7.573863 8.532497 6.864900 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742948 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749196 1.388113 8.080576 2.420807 0.000000 21 C 3.408834 4.183396 6.832165 4.136881 4.805310 22 C 6.630136 7.218197 1.368531 7.983882 8.491539 23 C 2.357850 2.379938 8.594379 1.383318 1.382116 24 C 7.885403 7.713641 1.466522 9.228996 9.082043 25 C 4.524883 4.138696 7.343671 5.119429 4.769652 26 C 9.089190 9.062420 2.503048 10.450088 10.429774 27 C 8.086066 7.495254 2.473956 9.374096 8.860125 28 C 10.280436 10.050633 3.768628 11.631389 11.428051 29 C 9.401552 8.657373 3.750134 10.670998 10.009257 30 C 10.425291 9.874077 4.258831 11.736587 11.242188 31 C 11.767840 11.088255 5.685660 13.063099 12.444234 32 H 2.762132 3.828104 4.305726 3.979545 4.793992 33 H 4.117597 4.453682 3.625837 5.440117 5.704316 34 H 2.948125 4.201330 4.645737 4.234735 5.203382 35 H 4.561429 3.783864 4.042499 5.577365 4.943082 36 H 3.386640 2.934390 5.317675 4.161633 3.785815 37 H 4.563284 4.567140 4.301574 5.516597 5.516053 38 H 3.950531 2.846112 4.892411 4.996622 4.154614 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636183 1.078875 3.402706 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350044 4.695220 7.061123 4.014575 5.210177 43 H 7.542371 8.249848 2.210084 8.887728 9.511553 44 H 5.392710 4.652208 8.082063 5.858653 5.164950 45 H 9.207326 9.450317 2.733278 10.574909 10.795532 46 H 7.330087 6.545203 2.659113 8.569846 7.894882 47 H 11.206163 11.074287 4.641329 12.567719 12.451910 48 H 9.742614 8.743289 4.614765 10.953803 10.057186 21 22 23 24 25 21 C 0.000000 22 C 6.791856 0.000000 23 C 4.761719 8.799863 0.000000 24 C 7.889492 2.532270 9.736533 0.000000 25 C 2.086654 7.655516 5.204232 8.115813 0.000000 26 C 8.910483 3.019376 11.032944 1.398951 9.210033 27 C 8.126211 3.764530 9.687866 1.398625 8.015391 28 C 9.991255 4.399001 12.128453 2.417414 10.087865 29 C 9.296190 4.943700 10.913573 2.418030 9.005811 30 C 10.170379 5.203058 12.078928 2.792511 9.998580 31 C 11.424548 6.606479 13.343491 4.219359 11.110329 32 H 4.767747 4.222083 4.827317 5.677456 5.908663 33 H 3.239190 3.779429 6.088764 4.654216 3.879715 34 H 2.642707 4.402558 5.188260 5.930538 4.126457 35 H 6.314920 4.844162 5.705698 4.822754 6.493036 36 H 5.973245 5.788575 4.299587 6.342468 6.424439 37 H 6.864147 4.693251 5.910815 5.330220 7.509998 38 H 3.744627 5.589160 5.043357 5.593841 3.222442 39 H 4.669761 7.182503 3.363348 7.317099 4.217486 40 H 4.587815 8.500843 2.156269 9.957259 5.816610 41 H 5.637110 9.353548 2.136792 9.739869 5.278692 42 H 1.077124 6.819330 4.894594 8.231671 3.143079 43 H 7.507778 1.076271 9.767087 2.938355 8.439201 44 H 3.127449 8.503156 5.729783 8.726110 1.077030 45 H 9.005090 2.721335 11.277832 2.156388 9.523303 46 H 7.544163 4.025670 8.785884 2.139167 7.330660 47 H 10.825795 5.057558 13.115266 3.397043 10.980310 48 H 9.665281 5.881903 11.063392 3.397907 9.161224 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799313 6.116876 8.060033 7.491158 8.366734 33 H 5.700720 4.999780 6.808023 6.231050 7.041158 34 H 6.923232 6.443484 8.159209 7.755338 8.530996 35 H 6.172943 4.573630 7.098118 5.754590 6.922989 36 H 7.650963 6.267295 8.691234 7.496032 8.627389 37 H 6.514697 5.462752 7.588436 6.702752 7.674121 38 H 6.891071 5.291539 7.754827 6.369118 7.531001 39 H 8.694450 6.920938 9.574787 7.990948 9.265913 40 H 11.121560 10.207994 12.351327 11.532224 12.544054 41 H 11.112950 9.385118 12.036478 10.454487 11.740935 42 H 9.187503 8.623180 10.347455 9.848458 10.652727 43 H 2.910403 4.307462 4.243386 5.305599 5.282746 44 H 9.823186 8.485802 10.599483 9.368102 10.394039 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399299 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358899 3.320353 0.000000 34 H 9.900576 2.562852 1.772888 0.000000 35 H 8.158448 3.051447 4.241228 4.684682 0.000000 36 H 9.896346 2.503583 4.718170 4.514453 1.770872 37 H 8.971606 2.478920 4.893473 4.822195 1.768347 38 H 8.703023 4.021760 2.542101 3.481319 3.451790 39 H 10.411912 4.275011 4.487697 4.651919 3.447652 40 H 13.897038 4.515760 6.118435 4.701828 6.461003 41 H 12.878476 5.762685 6.552193 6.205038 5.489080 42 H 11.953054 4.685804 3.631681 2.541025 6.706765 43 H 6.615913 5.155744 4.595153 5.162656 5.902274 44 H 11.418224 6.842989 4.766717 5.174417 7.102113 45 H 4.570567 6.835331 5.862858 6.895567 6.658289 46 H 4.585396 5.543565 4.555940 5.982244 3.686202 47 H 2.667186 8.938087 7.672418 8.974677 8.124927 48 H 2.667297 8.013404 6.746919 8.315229 5.951617 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055453 4.604977 2.384976 0.000000 40 H 4.984576 6.186026 5.968014 4.938624 0.000000 41 H 4.434144 6.199480 4.709921 2.494029 4.285751 42 H 6.207910 6.989125 4.556780 5.337872 4.230114 43 H 6.830523 5.666488 6.564191 8.234045 9.338802 44 H 7.101545 8.264565 3.739654 4.574161 6.584474 45 H 7.985964 6.764640 7.383959 9.193959 11.159256 46 H 5.410285 4.810073 4.430463 5.916648 9.453716 47 H 9.686091 8.518075 8.764787 10.624374 13.251032 48 H 7.716504 7.081024 6.490558 7.973122 11.870839 41 42 43 44 45 41 H 0.000000 42 H 6.128120 0.000000 43 H 10.392409 7.465857 0.000000 44 H 5.474079 4.155702 9.290465 0.000000 45 H 11.551920 9.162542 2.247677 10.213743 0.000000 46 H 8.373020 8.100783 4.774996 7.773640 4.281632 47 H 13.082144 11.137092 4.691927 11.499608 2.448974 48 H 10.396455 10.303088 6.323587 9.414832 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7662507364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7264312369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2889 1143. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003268 -0.000002156 2 9 0.000000311 -0.000003464 -0.000000880 3 9 0.000000186 -0.000000137 -0.000000572 4 8 -0.000000262 0.000001396 0.000000580 5 7 -0.000000446 -0.000001912 0.000002789 6 7 0.000000396 0.000000292 -0.000001341 7 7 -0.000001146 -0.000000421 0.000004033 8 7 -0.000001161 -0.000002126 0.000004883 9 7 -0.000000341 0.000005113 0.000000436 10 6 0.000000209 -0.000000356 -0.000000052 11 6 0.000000427 -0.000000429 -0.000001693 12 6 -0.000000140 -0.000001650 0.000001487 13 6 0.000000037 -0.000000219 -0.000000416 14 6 0.000000719 0.000000895 -0.000003233 15 6 0.000000518 -0.000001137 -0.000001763 16 6 0.000000228 -0.000001912 -0.000000266 17 6 -0.000000150 0.000001375 0.000000098 18 6 0.000000225 -0.000000668 -0.000001290 19 6 0.000000277 -0.000001854 -0.000000702 20 6 -0.000000072 0.000001415 0.000000029 21 6 -0.000000378 -0.000003110 0.000003699 22 6 0.000000592 -0.000002534 -0.000001646 23 6 0.000000122 -0.000000119 -0.000000761 24 6 0.000000200 0.000000583 -0.000000866 25 6 -0.000001194 -0.000000445 0.000005463 26 6 0.000000419 -0.000000045 -0.000001041 27 6 -0.000000008 0.000002492 -0.000000772 28 6 0.000000054 0.000001100 -0.000000677 29 6 -0.000000025 0.000003581 -0.000000042 30 6 -0.000000024 0.000002966 -0.000000271 31 6 -0.000000625 0.000004004 0.000000382 32 1 0.000000733 -0.000001881 -0.000002449 33 1 -0.000000305 -0.000001671 0.000001760 34 1 -0.000000048 -0.000003370 0.000000684 35 1 0.000000492 0.000002243 -0.000002660 36 1 0.000000678 0.000001337 -0.000003254 37 1 0.000000992 0.000000736 -0.000004512 38 1 -0.000000573 0.000001387 0.000001944 39 1 -0.000000254 0.000002596 0.000000475 40 1 0.000000406 -0.000003118 -0.000001055 41 1 -0.000000205 0.000002702 0.000000216 42 1 -0.000000553 -0.000004368 0.000003167 43 1 0.000000594 -0.000003369 -0.000001696 44 1 -0.000001462 0.000000353 0.000006294 45 1 0.000000394 -0.000001510 -0.000001326 46 1 -0.000000091 0.000002943 -0.000000489 47 1 0.000000062 0.000000541 -0.000000690 48 1 -0.000000355 0.000005040 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000071 Search for a local minimum. Step number 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 19 20 33 DE= 5.23D-11 DEPred=-2.76D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00249 0.00340 0.00375 0.00620 Eigenvalues --- 0.00796 0.00989 0.01388 0.01432 0.01594 Eigenvalues --- 0.01750 0.01853 0.01935 0.02106 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02224 0.02230 Eigenvalues --- 0.02231 0.02244 0.02257 0.02265 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02453 Eigenvalues --- 0.02500 0.02536 0.02743 0.03207 0.04016 Eigenvalues --- 0.04947 0.04967 0.05172 0.05514 0.05669 Eigenvalues --- 0.05746 0.05867 0.05959 0.06240 0.06511 Eigenvalues --- 0.07715 0.08180 0.08462 0.09312 0.12479 Eigenvalues --- 0.15235 0.15327 0.15546 0.15938 0.15985 Eigenvalues --- 0.15993 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16021 0.16039 0.16067 0.16701 0.17118 Eigenvalues --- 0.17835 0.19310 0.20075 0.21888 0.22050 Eigenvalues --- 0.22605 0.22987 0.23163 0.23907 0.24075 Eigenvalues --- 0.24160 0.24462 0.24743 0.24998 0.25041 Eigenvalues --- 0.25136 0.25639 0.25901 0.26594 0.27813 Eigenvalues --- 0.28564 0.29298 0.29727 0.30272 0.31733 Eigenvalues --- 0.33090 0.33535 0.34245 0.34805 0.34959 Eigenvalues --- 0.34991 0.35053 0.35181 0.35428 0.35776 Eigenvalues --- 0.35926 0.35936 0.35961 0.36017 0.36070 Eigenvalues --- 0.36153 0.36342 0.36418 0.36499 0.36664 Eigenvalues --- 0.37176 0.41322 0.42240 0.42926 0.43357 Eigenvalues --- 0.43726 0.44680 0.45982 0.46038 0.46976 Eigenvalues --- 0.47198 0.47450 0.48042 0.48221 0.48318 Eigenvalues --- 0.48655 0.49810 0.49983 0.50705 0.52404 Eigenvalues --- 0.53390 0.53734 0.55854 0.57208 0.60895 Eigenvalues --- 0.64419 0.65648 1.28198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.22647427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48706 0.51294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 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-0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13858 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.574438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568460 2.601298 2 9 0 -3.556835 -0.948620 1.732525 3 9 0 -6.924171 -0.956232 -1.508431 4 8 0 -0.782461 0.317858 -1.213066 5 7 0 -2.185509 1.986130 0.811763 6 7 0 1.563809 -1.043261 0.235931 7 7 0 -1.977162 2.728111 -0.296809 8 7 0 -3.799974 3.456476 0.806318 9 7 0 8.661245 0.770491 -1.745179 10 6 0 -1.503145 -0.183680 -0.114881 11 6 0 -0.863791 -1.545509 0.272738 12 6 0 -1.377435 0.813515 1.056460 13 6 0 -2.968398 -0.395096 -0.486709 14 6 0 -0.773887 -2.473145 -0.935630 15 6 0 0.492089 -1.363915 0.888205 16 6 0 -3.929419 -0.769885 0.444910 17 6 0 -3.407403 -0.218026 -1.795944 18 6 0 2.656644 -0.934459 1.064375 19 6 0 -5.260753 -0.964997 0.137149 20 6 0 -4.734534 -0.403554 -2.158103 21 6 0 -3.281050 2.423679 1.445405 22 6 0 2.397081 -1.182600 2.384954 23 6 0 -5.637963 -0.774183 -1.179996 24 6 0 3.953439 -0.572927 0.482734 25 6 0 -2.970369 3.596937 -0.251965 26 6 0 5.120804 -0.537410 1.252839 27 6 0 4.031228 -0.254628 -0.876967 28 6 0 6.331904 -0.191551 0.686074 29 6 0 5.237726 0.091891 -1.455175 30 6 0 6.396808 0.125708 -0.674839 31 6 0 7.646039 0.481607 -1.265308 32 1 0 -1.518439 -1.986327 1.025283 33 1 0 -0.334409 1.113622 1.139819 34 1 0 -1.701165 0.378222 1.996731 35 1 0 -0.098827 -2.050060 -1.675081 36 1 0 -1.754766 -2.608267 -1.388275 37 1 0 -0.394648 -3.447287 -0.632345 38 1 0 -1.022493 1.255010 -1.303306 39 1 0 -2.679151 0.066365 -2.540516 40 1 0 -5.972093 -1.251199 0.896133 41 1 0 -5.068068 -0.265316 -3.175529 42 1 0 -3.649173 1.970927 2.350776 43 1 0 3.071653 -1.160838 3.223308 44 1 0 -3.091755 4.355833 -1.006509 45 1 0 5.088275 -0.786953 2.303820 46 1 0 3.129383 -0.282478 -1.469856 47 1 0 7.228769 -0.167832 1.287728 48 1 0 5.289326 0.337129 -2.506074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941984 3.367654 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665805 3.075260 4.854501 7 N 5.853857 4.486860 6.286121 2.841858 1.350139 8 N 7.008943 4.507976 5.881383 4.799398 2.183677 9 N 9.329282 12.819175 15.682564 9.469510 11.210165 10 C 3.787835 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145845 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289309 16 C 5.209067 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249316 9.920273 4.310740 5.660397 19 C 6.519257 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585655 21 C 5.786129 3.395717 5.781114 4.212469 1.339089 22 C 1.710648 5.994124 10.104228 5.030568 5.789292 23 C 7.460994 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622817 11.064992 5.108619 6.659107 25 C 6.973062 4.994421 6.159757 4.057464 2.083800 26 C 4.693866 8.700609 12.364523 6.454511 7.742416 27 C 4.962487 8.054178 10.995989 4.859250 6.820603 28 C 6.064791 9.972731 13.458236 7.381085 8.792292 29 C 6.276921 9.412141 12.207094 6.029289 7.989466 30 C 6.749111 10.296825 13.390816 7.201980 8.906588 31 C 8.172086 11.684903 14.643002 8.430253 10.160568 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239412 3.871457 7.397465 2.523898 2.072550 34 H 3.183856 2.296482 6.430142 3.339230 2.055263 35 H 4.385289 4.978229 6.914445 2.507558 5.179716 36 H 4.821289 3.967527 5.428296 3.088411 5.112161 37 H 3.909522 4.672833 7.043263 3.829354 5.900394 38 H 5.132310 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937037 2.573825 2.602957 5.817468 4.982533 41 H 8.298028 5.180707 2.588764 4.749503 5.410791 42 H 5.647606 2.985719 5.846995 4.863296 2.123937 43 H 2.442976 6.797376 11.061090 6.059881 6.584581 44 H 7.926620 5.987974 6.569427 4.656259 3.121360 45 H 4.423412 8.665474 12.603998 6.932145 7.926168 46 H 4.890310 7.443420 10.076179 3.965964 6.212925 47 H 6.762500 10.822972 14.448037 8.406526 9.669266 48 H 7.097244 9.893100 12.322239 6.207966 8.342685 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588682 10.913558 13.000255 0.000000 10 C 3.204397 2.955725 4.401677 10.338431 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573765 2.420059 3.593955 10.422386 1.543450 13 C 4.635000 3.282229 4.147052 11.755464 1.526406 14 C 2.980259 5.376712 6.881279 10.009908 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073995 4.243761 12.872221 2.558087 17 C 5.433459 3.601766 4.519718 12.109170 2.540344 18 C 1.375662 6.061303 7.812478 6.845121 4.388412 19 C 6.825725 4.960780 4.704369 14.155462 3.846243 20 C 6.768290 4.568900 4.955909 13.453468 3.829488 21 C 6.079075 2.197296 1.320752 12.471217 3.520476 22 C 2.309125 6.451318 7.900418 7.753214 4.739070 23 C 7.344574 5.142718 5.022163 14.393499 4.310438 24 C 2.447950 6.832024 8.743923 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062874 4.057659 26 C 3.733925 7.965309 9.784210 4.820109 6.772923 27 C 2.819334 6.733058 8.827993 4.820966 5.587048 28 C 4.864439 8.861775 10.769285 3.501764 7.875886 29 C 4.200723 7.768273 9.905292 3.502154 6.878348 30 C 5.055084 8.777173 10.828767 2.586320 7.925815 31 C 6.447672 9.929288 12.006361 1.159471 9.245197 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012041 2.714611 4.196466 9.453187 2.150165 34 H 3.972541 3.295220 3.911231 11.024305 2.194048 35 H 2.725797 5.315890 7.083627 9.203222 2.808863 36 H 4.012509 5.451393 6.766109 10.956125 2.750176 37 H 3.220061 6.383766 7.831216 10.051728 3.485350 38 H 3.786853 2.023476 4.124484 9.705916 1.926969 39 H 5.190630 3.551324 4.893914 11.390037 2.707253 40 H 7.567623 5.763461 5.185400 15.006610 4.704597 41 H 7.498337 5.177001 5.595973 13.842429 4.699245 42 H 6.382248 3.221592 2.148243 13.029363 3.915001 43 H 3.348409 7.280500 8.624424 7.723952 5.746923 44 H 7.236584 2.096538 2.144005 12.309887 4.891406 45 H 4.094352 8.308991 9.962438 5.620155 7.047047 46 H 2.437113 6.042887 8.196141 5.637911 4.827633 47 H 5.827901 9.779898 11.618972 3.482954 8.843862 48 H 4.827375 7.962379 10.164528 3.483763 7.219883 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483204 17 C 3.537176 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396506 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815359 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375212 22 C 3.902108 4.471727 6.136365 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538013 6.991657 5.288686 3.573655 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640080 8.275352 6.579046 4.716044 27 C 5.191282 5.842320 7.011904 5.292862 4.107537 28 C 7.333626 7.783395 9.376164 7.637267 5.959759 29 C 6.549448 7.112623 8.277412 6.556586 5.489251 30 C 7.510470 7.994331 9.381562 7.631573 6.287113 31 C 8.882116 9.323296 10.679003 8.929412 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158872 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678847 3.754482 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645340 6.465169 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943877 2.859310 3.756706 6.230371 5.514557 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334650 6.776637 8.535255 6.906679 4.843736 46 H 4.536223 5.281560 6.177555 4.507764 3.699362 47 H 8.271501 8.665060 10.352897 8.619762 6.853692 48 H 7.009063 7.573921 8.532525 6.864873 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183409 6.832165 4.136892 4.805323 22 C 6.630136 7.218195 1.368531 7.983883 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713645 1.466523 9.229002 9.082047 25 C 4.524881 4.138697 7.343676 5.119425 4.769651 26 C 9.089188 9.062416 2.503048 10.450086 10.429771 27 C 8.086084 7.495271 2.473957 9.374112 8.860140 28 C 10.280437 10.050632 3.768628 11.631389 11.428051 29 C 9.401571 8.657391 3.750135 10.671015 10.009273 30 C 10.425301 9.874086 4.258832 11.736596 11.242196 31 C 11.767851 11.088266 5.685660 13.063110 12.444243 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625841 5.440117 5.704316 34 H 2.948121 4.201326 4.645741 4.234731 5.203378 35 H 4.561430 3.783864 4.042500 5.577366 4.943083 36 H 3.386640 2.934392 5.317675 4.161634 3.785817 37 H 4.563285 4.567142 4.301574 5.516599 5.516055 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695238 7.061121 4.014596 5.210198 43 H 7.542371 8.249846 2.210084 8.887728 9.511552 44 H 5.392706 4.652206 8.082069 5.858646 5.164944 45 H 9.207315 9.450306 2.733278 10.574901 10.795523 46 H 7.330115 6.545231 2.659114 8.569870 7.894906 47 H 11.206158 11.074281 4.641329 12.567715 12.451905 48 H 9.742641 8.743316 4.614765 10.953827 10.057210 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761731 8.799864 0.000000 24 C 7.889499 2.532270 9.736538 0.000000 25 C 2.086654 7.655510 5.204228 8.115828 0.000000 26 C 8.910458 3.019374 11.032942 1.398951 9.210013 27 C 8.126263 3.764532 9.687881 1.398626 8.015456 28 C 9.991240 4.399000 12.128454 2.417414 10.087856 29 C 9.296243 4.943702 10.913589 2.418030 9.005880 30 C 10.170400 5.203059 12.078936 2.792511 9.998613 31 C 11.424573 6.606479 13.343501 4.219359 11.110367 32 H 4.767751 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779422 6.088763 4.654228 3.879717 34 H 2.642705 4.402556 5.188257 5.930549 4.126456 35 H 6.314927 4.844164 5.705699 4.822753 6.493041 36 H 5.973253 5.788577 4.299589 6.342467 6.424441 37 H 6.864153 4.693255 5.910818 5.330216 7.510001 38 H 3.744632 5.589158 5.043351 5.593853 3.222446 39 H 4.669772 7.182500 3.363348 7.317102 4.217489 40 H 4.587825 8.500845 2.156269 9.957265 5.816605 41 H 5.637123 9.353547 2.136792 9.739872 5.278690 42 H 1.077124 6.819318 4.894616 8.231676 3.143079 43 H 7.507765 1.076271 9.767087 2.938355 8.439193 44 H 3.127449 8.503151 5.729776 8.726126 1.077030 45 H 9.005033 2.721331 11.277824 2.156389 9.523249 46 H 7.544247 4.025673 8.785906 2.139168 7.330763 47 H 10.825760 5.057556 13.115263 3.397043 10.980280 48 H 9.665361 5.881906 11.063415 3.397907 9.161327 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366734 33 H 5.700703 4.999832 6.808016 6.231101 7.041181 34 H 6.923222 6.443521 8.159206 7.755375 8.531014 35 H 6.172955 4.573611 7.098127 5.754573 6.922986 36 H 7.650973 6.267279 8.691241 7.496017 8.627385 37 H 6.514714 5.462718 7.588448 6.702720 7.674110 38 H 6.891062 5.291585 7.754826 6.369164 7.531024 39 H 8.694446 6.920956 9.574785 7.990967 9.265922 40 H 11.121559 10.208010 12.351328 11.532241 12.544064 41 H 11.112947 9.385132 12.036477 10.454502 11.740943 42 H 9.187476 8.623224 10.347437 9.848504 10.652743 43 H 2.910400 4.307465 4.243384 5.305602 5.282746 44 H 9.823167 8.485872 10.599476 9.368178 10.394075 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358925 3.320351 0.000000 34 H 9.900596 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718171 4.514449 1.770872 37 H 8.971594 2.478919 4.893473 4.822192 1.768347 38 H 8.703048 4.021760 2.542107 3.481320 3.451791 39 H 10.411923 4.275012 4.487698 4.651916 3.447652 40 H 13.897049 4.515764 6.118435 4.701824 6.461004 41 H 12.878485 5.762688 6.552193 6.205035 5.489081 42 H 11.953074 4.685811 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595144 5.162653 5.902277 44 H 11.418268 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835336 5.862813 6.895536 6.658312 46 H 4.585395 5.543561 4.556023 5.982302 3.686164 47 H 2.667186 8.938089 7.672396 8.974663 8.124942 48 H 2.667297 8.013401 6.746989 8.315281 5.951589 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055455 4.604979 2.384970 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207923 6.989134 4.556786 5.337888 4.230135 43 H 6.830525 5.666493 6.564189 8.234042 9.338803 44 H 7.101547 8.264567 3.739657 4.574161 6.584466 45 H 7.985985 6.764678 7.383932 9.193946 11.159249 46 H 5.410255 4.810014 4.430540 5.916677 9.453739 47 H 9.686105 8.518098 8.764774 10.624367 13.251029 48 H 7.716480 7.080976 6.490625 7.973150 11.870861 41 42 43 44 45 41 H 0.000000 42 H 6.128140 0.000000 43 H 10.392408 7.465841 0.000000 44 H 5.474073 4.155702 9.290458 0.000000 45 H 11.551912 9.162484 2.247668 10.213688 0.000000 46 H 8.373041 8.100857 4.775001 7.773749 4.281633 47 H 13.082140 11.137055 4.691923 11.499577 2.448973 48 H 10.396477 10.303158 6.323591 9.414945 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655207550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257012699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3177 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003265 -0.000002120 2 9 0.000000431 -0.000003494 -0.000000783 3 9 0.000000211 -0.000000138 -0.000000574 4 8 -0.000000273 0.000001448 0.000000619 5 7 -0.000000376 -0.000001751 0.000002679 6 7 0.000000362 0.000000184 -0.000001526 7 7 -0.000001094 -0.000000351 0.000004352 8 7 -0.000001251 -0.000001997 0.000004951 9 7 -0.000000435 0.000005087 0.000000512 10 6 0.000000117 -0.000000227 -0.000000006 11 6 0.000000534 -0.000000665 -0.000001903 12 6 -0.000000327 -0.000001653 0.000001382 13 6 0.000000165 -0.000000250 -0.000000332 14 6 0.000000672 0.000000994 -0.000003157 15 6 0.000000281 -0.000001106 -0.000001628 16 6 0.000000282 -0.000001872 -0.000000427 17 6 -0.000000287 0.000001351 -0.000000055 18 6 0.000000489 -0.000000607 -0.000001064 19 6 0.000000093 -0.000001873 -0.000000812 20 6 -0.000000013 0.000001417 0.000000090 21 6 -0.000000438 -0.000003265 0.000003707 22 6 0.000000492 -0.000002492 -0.000001758 23 6 0.000000158 -0.000000128 -0.000000682 24 6 0.000000148 0.000000554 -0.000000880 25 6 -0.000001048 -0.000000659 0.000005178 26 6 0.000000303 -0.000000079 -0.000001056 27 6 -0.000000060 0.000002463 -0.000000541 28 6 0.000000048 0.000001029 -0.000000592 29 6 -0.000000180 0.000003651 -0.000000224 30 6 -0.000000144 0.000002887 -0.000000053 31 6 -0.000000161 0.000004161 0.000000094 32 1 0.000000647 -0.000001877 -0.000002422 33 1 -0.000000313 -0.000001695 0.000001663 34 1 0.000000008 -0.000003284 0.000000808 35 1 0.000000496 0.000002253 -0.000002652 36 1 0.000000661 0.000001326 -0.000003269 37 1 0.000001006 0.000000727 -0.000004501 38 1 -0.000000510 0.000001373 0.000001934 39 1 -0.000000266 0.000002579 0.000000487 40 1 0.000000426 -0.000003107 -0.000001050 41 1 -0.000000180 0.000002694 0.000000237 42 1 -0.000000546 -0.000004379 0.000003224 43 1 0.000000557 -0.000003406 -0.000001729 44 1 -0.000001508 0.000000396 0.000006300 45 1 0.000000395 -0.000001546 -0.000001347 46 1 -0.000000089 0.000002996 -0.000000522 47 1 0.000000099 0.000000509 -0.000000699 48 1 -0.000000338 0.000005088 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000060 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 19 20 34 DE= -4.87D-11 DEPred=-2.57D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00086 0.00257 0.00363 0.00428 0.00626 Eigenvalues --- 0.00798 0.00995 0.01384 0.01441 0.01594 Eigenvalues --- 0.01762 0.01853 0.01936 0.02106 0.02120 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02230 Eigenvalues --- 0.02232 0.02244 0.02257 0.02266 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02454 Eigenvalues --- 0.02503 0.02536 0.02744 0.03206 0.04008 Eigenvalues --- 0.04950 0.04955 0.05157 0.05526 0.05669 Eigenvalues --- 0.05746 0.05891 0.05977 0.06308 0.06470 Eigenvalues --- 0.07692 0.08173 0.08500 0.09315 0.12622 Eigenvalues --- 0.15171 0.15314 0.15578 0.15943 0.15984 Eigenvalues --- 0.15992 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16025 0.16040 0.16067 0.16813 0.17108 Eigenvalues --- 0.17785 0.19288 0.20139 0.21952 0.22050 Eigenvalues --- 0.22596 0.22940 0.23196 0.23884 0.24037 Eigenvalues --- 0.24193 0.24448 0.24742 0.25011 0.25041 Eigenvalues --- 0.25131 0.25562 0.25892 0.26614 0.27756 Eigenvalues --- 0.28633 0.29387 0.29716 0.30377 0.31588 Eigenvalues --- 0.33112 0.33540 0.34217 0.34904 0.34966 Eigenvalues --- 0.34990 0.35077 0.35190 0.35480 0.35789 Eigenvalues --- 0.35931 0.35944 0.35984 0.36023 0.36064 Eigenvalues --- 0.36162 0.36340 0.36419 0.36499 0.36653 Eigenvalues --- 0.37265 0.41323 0.42230 0.42938 0.43278 Eigenvalues --- 0.43658 0.44780 0.45887 0.46040 0.47038 Eigenvalues --- 0.47272 0.47432 0.48040 0.48189 0.48336 Eigenvalues --- 0.48653 0.49803 0.50052 0.51317 0.52512 Eigenvalues --- 0.53387 0.53791 0.55947 0.57239 0.60777 Eigenvalues --- 0.64386 0.65659 1.28206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.84050420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56698 0.43302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 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1.92622 A55 2.14123 0.00000 -0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 -0.00000 0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 -0.00000 0.00000 -0.00000 2.15606 A69 2.10851 0.00000 -0.00000 0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 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0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 0.00000 0.00000 -0.00000 0.00000 -3.13608 D81 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 -0.00000 0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06197 0.00000 0.00002 0.00000 0.00002 -3.06195 D90 0.07939 0.00000 0.00002 0.00000 0.00002 0.07941 D91 0.08234 0.00000 0.00002 0.00000 0.00002 0.08236 D92 -3.05949 0.00000 0.00002 0.00000 0.00002 -3.05946 D93 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000015 0.000004 NO Predicted change in Energy=-1.179378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568459 2.601304 2 9 0 -3.556837 -0.948616 1.732527 3 9 0 -6.924168 -0.956234 -1.508435 4 8 0 -0.782459 0.317854 -1.213064 5 7 0 -2.185507 1.986132 0.811759 6 7 0 1.563808 -1.043262 0.235936 7 7 0 -1.977156 2.728110 -0.296813 8 7 0 -3.799974 3.456477 0.806303 9 7 0 8.661238 0.770499 -1.745185 10 6 0 -1.503145 -0.183681 -0.114878 11 6 0 -0.863791 -1.545509 0.272745 12 6 0 -1.377435 0.813517 1.056460 13 6 0 -2.968396 -0.395097 -0.486708 14 6 0 -0.773887 -2.473149 -0.935621 15 6 0 0.492089 -1.363915 0.888211 16 6 0 -3.929420 -0.769884 0.444910 17 6 0 -3.407399 -0.218030 -1.795944 18 6 0 2.656644 -0.934460 1.064379 19 6 0 -5.260753 -0.964996 0.137148 20 6 0 -4.734530 -0.403558 -2.158104 21 6 0 -3.281052 2.423681 1.445394 22 6 0 2.397083 -1.182600 2.384958 23 6 0 -5.637961 -0.774184 -1.179998 24 6 0 3.953438 -0.572927 0.482736 25 6 0 -2.970363 3.596936 -0.251977 26 6 0 5.120809 -0.537436 1.252833 27 6 0 4.031220 -0.254600 -0.876959 28 6 0 6.331908 -0.191575 0.686066 29 6 0 5.237715 0.091921 -1.455170 30 6 0 6.396804 0.125713 -0.674841 31 6 0 7.646033 0.481614 -1.265313 32 1 0 -1.518439 -1.986324 1.025292 33 1 0 -0.334409 1.113623 1.139821 34 1 0 -1.701167 0.378226 1.996732 35 1 0 -0.098828 -2.050066 -1.675073 36 1 0 -1.754767 -2.608272 -1.388265 37 1 0 -0.394648 -3.447290 -0.632332 38 1 0 -1.022489 1.255006 -1.303305 39 1 0 -2.679146 0.066359 -2.540516 40 1 0 -5.972094 -1.251196 0.896132 41 1 0 -5.068063 -0.265323 -3.175531 42 1 0 -3.649180 1.970931 2.350765 43 1 0 3.071656 -1.160837 3.223311 44 1 0 -3.091747 4.355830 -1.006523 45 1 0 5.088286 -0.787004 2.303807 46 1 0 3.129369 -0.282430 -1.469842 47 1 0 7.228778 -0.167877 1.287713 48 1 0 5.289309 0.337182 -2.506064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521013 4.240003 6.279422 0.000000 5 N 4.941989 3.367656 6.041169 2.975164 0.000000 6 N 2.557707 5.335705 8.665803 3.075257 4.854499 7 N 5.853860 4.486862 6.286124 2.841857 1.350139 8 N 7.008949 4.507977 5.881379 4.799395 2.183677 9 N 9.329282 12.819173 15.682555 9.469501 11.210157 10 C 3.787838 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544500 2.883049 6.362150 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411269 2.822973 14 C 3.954007 4.145844 6.360432 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977948 4.289309 16 C 5.209072 1.352301 3.580335 3.719599 3.281986 17 C 6.196672 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249318 9.920273 4.310738 5.660398 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350516 4.101348 2.349901 4.127034 4.585654 21 C 5.786136 3.395717 5.781109 4.212466 1.339089 22 C 1.710648 5.994129 10.104230 5.030567 5.789296 23 C 7.460998 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064990 5.108615 6.659105 25 C 6.973066 4.994422 6.159758 4.057462 2.083801 26 C 4.693867 8.700616 12.364524 6.454513 7.742429 27 C 4.962486 8.054172 10.995980 4.859235 6.820582 28 C 6.064792 9.972736 13.458234 7.381085 8.792301 29 C 6.276920 9.412135 12.207083 6.029275 7.989445 30 C 6.749111 10.296824 13.390810 7.201973 8.906582 31 C 8.172086 11.684901 14.642994 8.430245 10.160561 32 H 2.789243 2.394177 6.058280 3.295625 4.033731 33 H 3.239415 3.871457 7.397465 2.523898 2.072549 34 H 3.183863 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978228 6.914442 2.507559 5.179716 36 H 4.821288 3.967525 5.428294 3.088413 5.112161 37 H 3.909520 4.672832 7.043262 3.829355 5.900394 38 H 5.132311 4.527157 6.305670 0.971603 2.522033 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937042 2.573825 2.602957 5.817468 4.982534 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647615 2.985717 5.846988 4.863294 2.123937 43 H 2.442976 6.797382 11.061093 6.059880 6.584585 44 H 7.926623 5.987976 6.569429 4.656256 3.121360 45 H 4.423414 8.665486 12.604003 6.932152 7.926195 46 H 4.890308 7.443408 10.076165 3.965939 6.212889 47 H 6.762501 10.822980 14.448039 8.406529 9.669284 48 H 7.097242 9.893090 12.322224 6.207945 8.342653 6 7 8 9 10 6 N 0.000000 7 N 5.200528 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588681 10.913544 13.000245 0.000000 10 C 3.204395 2.955726 4.401675 10.338425 0.000000 11 C 2.479284 4.452842 5.824578 10.008103 1.553577 12 C 3.573765 2.420059 3.593955 10.422381 1.543450 13 C 4.634998 3.282231 4.147049 11.755457 1.526406 14 C 2.980259 5.376712 6.881276 10.009907 2.539114 15 C 1.294938 4.924035 6.454819 8.844518 2.525885 16 C 5.503995 4.073997 4.243759 12.872217 2.558087 17 C 5.433457 3.601768 4.519712 12.109161 2.540344 18 C 1.375662 6.061301 7.812480 6.845121 4.388412 19 C 6.825725 4.960783 4.704367 14.155457 3.846244 20 C 6.768288 4.568902 4.955903 13.453458 3.829487 21 C 6.079075 2.197296 1.320752 12.471211 3.520474 22 C 2.309125 6.451319 7.900424 7.753214 4.739071 23 C 7.344573 5.142721 5.022159 14.393491 4.310438 24 C 2.447949 6.832019 8.743922 5.378830 5.502994 25 C 6.506013 1.320352 1.352012 12.062859 4.057659 26 C 3.733924 7.965319 9.784227 4.820108 6.772927 27 C 2.819333 6.733031 8.827970 4.820966 5.587037 28 C 4.864438 8.861780 10.769297 3.501764 7.875888 29 C 4.200723 7.768246 9.905267 3.502154 6.878338 30 C 5.055083 8.777162 10.828760 2.586320 7.925810 31 C 6.447670 9.929275 12.006352 1.159471 9.245192 32 H 3.318539 4.917751 5.905713 10.904194 2.133013 33 H 3.012040 2.714609 4.196467 9.453183 2.150165 34 H 3.972543 3.295220 3.911232 11.024304 2.194048 35 H 2.725797 5.315890 7.083623 9.203220 2.808862 36 H 4.012509 5.451394 6.766105 10.956124 2.750177 37 H 3.220061 6.383766 7.831214 10.051730 3.485351 38 H 3.786850 2.023475 4.124480 9.705904 1.926969 39 H 5.190627 3.551325 4.893909 11.390026 2.707253 40 H 7.567623 5.763465 5.185398 15.006606 4.704598 41 H 7.498334 5.177003 5.595967 13.842417 4.699245 42 H 6.382249 3.221592 2.148243 13.029361 3.914999 43 H 3.348408 7.280501 8.624431 7.723953 5.746924 44 H 7.236580 2.096538 2.144005 12.309869 4.891405 45 H 4.094350 8.309015 9.962470 5.620155 7.047056 46 H 2.437114 6.042843 8.196100 5.637912 4.827614 47 H 5.827899 9.779912 11.618995 3.482953 8.843867 48 H 4.827374 7.962339 10.164489 3.483763 7.219868 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483205 17 C 3.537177 3.649802 1.392184 3.572269 4.870703 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711231 4.804663 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431658 5.994502 5.375214 22 C 3.902108 4.471731 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158043 6.496366 24 C 4.918914 5.538013 6.991655 5.288685 3.573655 25 C 5.581910 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640091 8.275355 6.579039 4.716044 27 C 5.191281 5.842305 7.011894 5.292868 4.107536 28 C 7.333625 7.783403 9.376165 7.637262 5.959759 29 C 6.549447 7.112609 8.277402 6.556591 5.489250 30 C 7.510469 7.994327 9.381557 7.631573 6.287113 31 C 8.882115 9.323292 10.678996 8.929411 7.695620 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735697 39 H 3.715921 3.897555 2.124791 3.557359 4.884525 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973965 42 H 4.943876 2.859311 3.756701 6.230368 5.514559 43 H 4.933716 5.328013 7.129714 5.814386 3.485412 44 H 6.436312 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776658 8.535262 6.906668 4.843735 46 H 4.536221 5.281533 6.177539 4.507777 3.699361 47 H 8.271499 8.665074 10.352901 8.619753 6.853692 48 H 7.009062 7.573899 8.532510 6.864882 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183404 6.832168 4.136889 4.805318 22 C 6.630140 7.218196 1.368531 7.983887 8.491539 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713641 1.466523 9.229001 9.082044 25 C 4.524882 4.138696 7.343675 5.119427 4.769650 26 C 9.089192 9.062417 2.503048 10.450090 10.429771 27 C 8.086076 7.495260 2.473956 9.374104 8.860129 28 C 10.280439 10.050630 3.768628 11.631391 11.428048 29 C 9.401562 8.657379 3.750135 10.671007 10.009261 30 C 10.425297 9.874079 4.258832 11.736592 11.242188 31 C 11.767847 11.088257 5.685660 13.063105 12.444234 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704316 34 H 2.948121 4.201326 4.645745 4.234731 5.203378 35 H 4.561428 3.783862 4.042499 5.577364 4.943080 36 H 3.386638 2.934392 5.317674 4.161631 3.785816 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695232 7.061127 4.014590 5.210190 43 H 7.542374 8.249847 2.210084 8.887732 9.511553 44 H 5.392708 4.652205 8.082067 5.858649 5.164945 45 H 9.207324 9.450311 2.733278 10.574909 10.795528 46 H 7.330101 6.545214 2.659114 8.569857 7.894890 47 H 11.206163 11.074282 4.641329 12.567719 12.451905 48 H 9.742628 8.743299 4.614765 10.953814 10.057193 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761727 8.799866 0.000000 24 C 7.889500 2.532270 9.736535 0.000000 25 C 2.086654 7.655513 5.204229 8.115823 0.000000 26 C 8.910475 3.019376 11.032943 1.398951 9.210025 27 C 8.126243 3.764531 9.687871 1.398626 8.015429 28 C 9.991253 4.399001 12.128453 2.417414 10.087863 29 C 9.296223 4.943701 10.913578 2.418030 9.005852 30 C 10.170396 5.203059 12.078930 2.792511 9.998601 31 C 11.424568 6.606479 13.343493 4.219359 11.110354 32 H 4.767749 4.222082 4.827322 5.677456 5.908663 33 H 3.239187 3.779425 6.088763 4.654228 3.879717 34 H 2.642706 4.402562 5.188256 5.930551 4.126456 35 H 6.314924 4.844163 5.705696 4.822752 6.493039 36 H 5.973250 5.788576 4.299587 6.342467 6.424441 37 H 6.864151 4.693253 5.910817 5.330216 7.510000 38 H 3.744630 5.589157 5.043352 5.593847 3.222443 39 H 4.669768 7.182499 3.363347 7.317097 4.217486 40 H 4.587822 8.500849 2.156269 9.957265 5.816608 41 H 5.637118 9.353547 2.136792 9.739867 5.278689 42 H 1.077124 6.819327 4.894608 8.231679 3.143079 43 H 7.507773 1.076271 9.767090 2.938355 8.439196 44 H 3.127449 8.503153 5.729778 8.726120 1.077030 45 H 9.005065 2.721334 11.277830 2.156388 9.523277 46 H 7.544212 4.025672 8.785892 2.139168 7.330717 47 H 10.825782 5.057558 13.115265 3.397043 10.980298 48 H 9.665329 5.881905 11.063400 3.397907 9.161283 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491156 8.366734 33 H 5.700717 4.999815 6.808026 6.231085 7.041178 34 H 6.923235 6.443511 8.159216 7.755365 8.531014 35 H 6.172948 4.573617 7.098121 5.754578 6.922984 36 H 7.650968 6.267284 8.691236 7.496021 8.627384 37 H 6.514704 5.462730 7.588439 6.702731 7.674111 38 H 6.891067 5.291564 7.754827 6.369144 7.531014 39 H 8.694445 6.920943 9.574782 7.990953 9.265913 40 H 11.121564 10.208004 12.351331 11.532233 12.544061 41 H 11.112946 9.385121 12.036473 10.454489 11.740934 42 H 9.187495 8.623209 10.347452 9.848489 10.652742 43 H 2.910403 4.307464 4.243386 5.305601 5.282747 44 H 9.823178 8.485841 10.599482 9.368145 10.394061 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358921 3.320349 0.000000 34 H 9.900595 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684682 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971595 2.478920 4.893473 4.822193 1.768347 38 H 8.703037 4.021760 2.542106 3.481320 3.451792 39 H 10.411912 4.275013 4.487698 4.651916 3.447650 40 H 13.897045 4.515765 6.118435 4.701824 6.461001 41 H 12.878474 5.762689 6.552193 6.205034 5.489078 42 H 11.953072 4.685809 3.631676 2.541024 6.706772 43 H 6.615914 5.155744 4.595147 5.162659 5.902276 44 H 11.418251 6.842989 4.766719 5.174416 7.102114 45 H 4.570567 6.835335 5.862838 6.895559 6.658301 46 H 4.585395 5.543561 4.555992 5.982281 3.686179 47 H 2.667186 8.938088 7.672412 8.974678 8.124933 48 H 2.667297 8.013401 6.746965 8.315264 5.951598 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055456 4.604979 2.384971 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434147 6.199482 4.709915 2.494029 4.285751 42 H 6.207918 6.989132 4.556784 5.337882 4.230129 43 H 6.830524 5.666491 6.564189 8.234042 9.338808 44 H 7.101547 8.264566 3.739655 4.574159 6.584469 45 H 7.985975 6.764659 7.383945 9.193950 11.159258 46 H 5.410267 4.810037 4.430505 5.916659 9.453728 47 H 9.686097 8.518084 8.764780 10.624366 13.251035 48 H 7.716488 7.080994 6.490595 7.973131 11.870850 41 42 43 44 45 41 H 0.000000 42 H 6.128132 0.000000 43 H 10.392408 7.465852 0.000000 44 H 5.474073 4.155702 9.290460 0.000000 45 H 11.551915 9.162518 2.247674 10.213715 0.000000 46 H 8.373026 8.100827 4.774999 7.773700 4.281633 47 H 13.082138 11.137080 4.691927 11.499594 2.448973 48 H 10.396459 10.303131 6.323590 9.414896 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657347412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7259152514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2789 2603. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003344 -0.000002008 2 9 0.000000387 -0.000003464 -0.000000924 3 9 0.000000148 -0.000000142 -0.000000608 4 8 -0.000000222 0.000001323 0.000000662 5 7 -0.000000703 -0.000001772 0.000003118 6 7 0.000000247 0.000000127 -0.000001347 7 7 -0.000000779 -0.000000137 0.000003858 8 7 -0.000000866 -0.000002371 0.000005222 9 7 -0.000000416 0.000005105 0.000000489 10 6 0.000000064 -0.000000367 -0.000000071 11 6 0.000000464 -0.000000594 -0.000001856 12 6 -0.000000160 -0.000001918 0.000001336 13 6 -0.000000007 -0.000000295 -0.000000107 14 6 0.000000681 0.000001008 -0.000003172 15 6 0.000000603 -0.000000989 -0.000001827 16 6 0.000000240 -0.000001855 -0.000000610 17 6 -0.000000071 0.000001361 0.000000145 18 6 0.000000268 -0.000000601 -0.000001474 19 6 0.000000368 -0.000001837 -0.000000720 20 6 -0.000000088 0.000001431 -0.000000057 21 6 -0.000000831 -0.000002949 0.000003712 22 6 0.000000542 -0.000002474 -0.000001629 23 6 0.000000072 -0.000000191 -0.000000458 24 6 0.000000212 0.000000585 -0.000000955 25 6 -0.000001354 -0.000000625 0.000005243 26 6 0.000000224 -0.000000082 -0.000000985 27 6 0.000000000 0.000002458 -0.000000592 28 6 0.000000091 0.000001086 -0.000000647 29 6 -0.000000175 0.000003593 -0.000000123 30 6 -0.000000117 0.000002954 -0.000000259 31 6 -0.000000324 0.000004072 0.000000214 32 1 0.000000678 -0.000001869 -0.000002447 33 1 -0.000000282 -0.000001631 0.000001689 34 1 -0.000000001 -0.000003249 0.000000760 35 1 0.000000477 0.000002233 -0.000002629 36 1 0.000000688 0.000001326 -0.000003258 37 1 0.000001002 0.000000737 -0.000004512 38 1 -0.000000539 0.000001462 0.000001928 39 1 -0.000000243 0.000002601 0.000000433 40 1 0.000000435 -0.000003101 -0.000001098 41 1 -0.000000210 0.000002709 0.000000154 42 1 -0.000000426 -0.000004314 0.000003025 43 1 0.000000625 -0.000003400 -0.000001637 44 1 -0.000001460 0.000000374 0.000006284 45 1 0.000000388 -0.000001506 -0.000001317 46 1 -0.000000035 0.000002954 -0.000000479 47 1 0.000000131 0.000000547 -0.000000646 48 1 -0.000000339 0.000005033 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000041 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 19 20 35 DE= -1.73D-11 DEPred=-1.18D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00246 0.00336 0.00374 0.00618 Eigenvalues --- 0.00791 0.00988 0.01383 0.01436 0.01593 Eigenvalues --- 0.01745 0.01854 0.01935 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02223 0.02231 Eigenvalues --- 0.02231 0.02244 0.02257 0.02267 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02454 Eigenvalues --- 0.02499 0.02536 0.02741 0.03208 0.04031 Eigenvalues --- 0.04938 0.04966 0.05174 0.05510 0.05670 Eigenvalues --- 0.05746 0.05867 0.05959 0.06245 0.06481 Eigenvalues --- 0.07716 0.08192 0.08461 0.09304 0.12446 Eigenvalues --- 0.15166 0.15321 0.15554 0.15923 0.15985 Eigenvalues --- 0.15993 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16021 0.16043 0.16067 0.16690 0.17127 Eigenvalues --- 0.17837 0.19349 0.20101 0.21873 0.22047 Eigenvalues --- 0.22612 0.23070 0.23151 0.23945 0.24078 Eigenvalues --- 0.24132 0.24498 0.24742 0.24996 0.25037 Eigenvalues --- 0.25152 0.25584 0.25883 0.26638 0.27844 Eigenvalues --- 0.28557 0.29287 0.29727 0.30275 0.31744 Eigenvalues --- 0.33106 0.33587 0.34243 0.34792 0.34961 Eigenvalues --- 0.34992 0.35052 0.35195 0.35427 0.35769 Eigenvalues --- 0.35923 0.35936 0.35961 0.36017 0.36065 Eigenvalues --- 0.36156 0.36348 0.36421 0.36500 0.36664 Eigenvalues --- 0.37068 0.41307 0.42232 0.42938 0.43308 Eigenvalues --- 0.43712 0.44615 0.46027 0.46041 0.46954 Eigenvalues --- 0.47210 0.47434 0.48041 0.48232 0.48345 Eigenvalues --- 0.48643 0.49827 0.49989 0.50756 0.52617 Eigenvalues --- 0.53406 0.53857 0.55830 0.57288 0.60970 Eigenvalues --- 0.64342 0.65671 1.28195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.05805744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48568 0.51432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 0.00000 -0.00000 2.11083 A29 2.03375 0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 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-3.14081 D115 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.465971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568459 2.601302 2 9 0 -3.556837 -0.948620 1.732525 3 9 0 -6.924169 -0.956234 -1.508435 4 8 0 -0.782459 0.317857 -1.213064 5 7 0 -2.185509 1.986131 0.811762 6 7 0 1.563809 -1.043261 0.235934 7 7 0 -1.977159 2.728111 -0.296810 8 7 0 -3.799975 3.456477 0.806311 9 7 0 8.661241 0.770494 -1.745184 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545508 0.272742 12 6 0 -1.377436 0.813516 1.056461 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473147 -0.935625 15 6 0 0.492089 -1.363914 0.888209 16 6 0 -3.929420 -0.769885 0.444909 17 6 0 -3.407400 -0.218027 -1.795944 18 6 0 2.656644 -0.934460 1.064377 19 6 0 -5.260753 -0.964997 0.137148 20 6 0 -4.734531 -0.403556 -2.158104 21 6 0 -3.281052 2.423679 1.445399 22 6 0 2.397082 -1.182599 2.384956 23 6 0 -5.637961 -0.774184 -1.179998 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970366 3.596937 -0.251971 26 6 0 5.120807 -0.537423 1.252835 27 6 0 4.031224 -0.254615 -0.876964 28 6 0 6.331906 -0.191563 0.686069 29 6 0 5.237721 0.091905 -1.455173 30 6 0 6.396806 0.125710 -0.674841 31 6 0 7.646036 0.481609 -1.265312 32 1 0 -1.518439 -1.986325 1.025288 33 1 0 -0.334410 1.113623 1.139822 34 1 0 -1.701168 0.378224 1.996732 35 1 0 -0.098827 -2.050062 -1.675076 36 1 0 -1.754767 -2.608269 -1.388269 37 1 0 -0.394648 -3.447288 -0.632337 38 1 0 -1.022490 1.255009 -1.303304 39 1 0 -2.679148 0.066364 -2.540516 40 1 0 -5.972094 -1.251199 0.896131 41 1 0 -5.068064 -0.265319 -3.175531 42 1 0 -3.649179 1.970929 2.350770 43 1 0 3.071655 -1.160837 3.223310 44 1 0 -3.091751 4.355832 -1.006516 45 1 0 5.088281 -0.786978 2.303813 46 1 0 3.129376 -0.282455 -1.469849 47 1 0 7.228774 -0.167854 1.287720 48 1 0 5.289317 0.337154 -2.506070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941986 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335706 8.665804 3.075258 4.854501 7 N 5.853858 4.486862 6.286123 2.841857 1.350139 8 N 7.008946 4.507978 5.881381 4.799396 2.183677 9 N 9.329282 12.819175 15.682559 9.469505 11.210162 10 C 3.787837 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544498 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209070 1.352301 3.580335 3.719599 3.281986 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249318 9.920273 4.310738 5.660398 19 C 6.519260 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786133 3.395718 5.781111 4.212467 1.339089 22 C 1.710648 5.994128 10.104230 5.030567 5.789295 23 C 7.460997 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064991 5.108616 6.659107 25 C 6.973064 4.994422 6.159758 4.057463 2.083800 26 C 4.693867 8.700614 12.364524 6.454511 7.742423 27 C 4.962486 8.054175 10.995983 4.859242 6.820594 28 C 6.064792 9.972735 13.458235 7.381084 8.792298 29 C 6.276921 9.412139 12.207087 6.029282 7.989457 30 C 6.749111 10.296825 13.390812 7.201976 8.906587 31 C 8.172086 11.684903 14.642997 8.430248 10.160566 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239413 3.871457 7.397465 2.523898 2.072549 34 H 3.183860 2.296481 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507558 5.179716 36 H 4.821289 3.967525 5.428294 3.088412 5.112161 37 H 3.909521 4.672832 7.043262 3.829354 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937041 2.573825 2.602957 5.817468 4.982534 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647612 2.985719 5.846991 4.863295 2.123937 43 H 2.442976 6.797380 11.061092 6.059880 6.584583 44 H 7.926621 5.987976 6.569428 4.656257 3.121360 45 H 4.423413 8.665481 12.604001 6.932148 7.926182 46 H 4.890309 7.443414 10.076171 3.965951 6.212908 47 H 6.762501 10.822977 14.448038 8.406526 9.669276 48 H 7.097243 9.893096 12.322230 6.207955 8.342671 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588682 10.913552 13.000251 0.000000 10 C 3.204396 2.955726 4.401676 10.338428 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573767 2.420059 3.593955 10.422385 1.543450 13 C 4.634999 3.282230 4.147051 11.755460 1.526407 14 C 2.980259 5.376712 6.881278 10.009907 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503995 4.073996 4.243760 12.872219 2.558087 17 C 5.433458 3.601767 4.519715 12.109165 2.540344 18 C 1.375662 6.061302 7.812480 6.845121 4.388412 19 C 6.825725 4.960782 4.704369 14.155459 3.846244 20 C 6.768289 4.568901 4.955906 13.453461 3.829488 21 C 6.079076 2.197296 1.320752 12.471216 3.520475 22 C 2.309125 6.451318 7.900422 7.753214 4.739070 23 C 7.344573 5.142720 5.022161 14.393494 4.310439 24 C 2.447949 6.832022 8.743924 5.378830 5.502995 25 C 6.506015 1.320352 1.352012 12.062867 4.057659 26 C 3.733925 7.965314 9.784220 4.820109 6.772925 27 C 2.819334 6.733045 8.827983 4.820966 5.587043 28 C 4.864438 8.861778 10.769292 3.501764 7.875887 29 C 4.200723 7.768261 9.905281 3.502154 6.878343 30 C 5.055083 8.777168 10.828765 2.586320 7.925813 31 C 6.447671 9.929282 12.006357 1.159471 9.245195 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012042 2.714610 4.196467 9.453187 2.150165 34 H 3.972543 3.295220 3.911232 11.024307 2.194048 35 H 2.725796 5.315890 7.083625 9.203220 2.808862 36 H 4.012509 5.451394 6.766107 10.956124 2.750176 37 H 3.220061 6.383766 7.831215 10.051728 3.485350 38 H 3.786851 2.023475 4.124482 9.705909 1.926969 39 H 5.190628 3.551324 4.893911 11.390030 2.707253 40 H 7.567623 5.763464 5.185400 15.006608 4.704598 41 H 7.498335 5.177002 5.595969 13.842421 4.699245 42 H 6.382250 3.221592 2.148243 13.029364 3.915000 43 H 3.348409 7.280500 8.624428 7.723953 5.746924 44 H 7.236582 2.096538 2.144005 12.309879 4.891406 45 H 4.094351 8.309003 9.962455 5.620155 7.047052 46 H 2.437113 6.042866 8.196122 5.637912 4.827624 47 H 5.827900 9.779905 11.618985 3.482954 8.843864 48 H 4.827374 7.962360 10.164510 3.483763 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870703 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471729 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538015 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640087 8.275354 6.579042 4.716044 27 C 5.191281 5.842314 7.011899 5.292864 4.107537 28 C 7.333625 7.783401 9.376164 7.637264 5.959759 29 C 6.549447 7.112617 8.277406 6.556588 5.489250 30 C 7.510469 7.994331 9.381559 7.631572 6.287113 31 C 8.882115 9.323296 10.678999 8.929411 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884525 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859310 3.756704 6.230370 5.514559 43 H 4.933716 5.328012 7.129714 5.814386 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776648 8.535259 6.906673 4.843736 46 H 4.536222 5.281548 6.177547 4.507769 3.699361 47 H 8.271500 8.665068 10.352899 8.619757 6.853692 48 H 7.009062 7.573912 8.532517 6.864876 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183406 6.832168 4.136891 4.805320 22 C 6.630139 7.218196 1.368531 7.983886 8.491538 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885409 7.713643 1.466523 9.229002 9.082045 25 C 4.524882 4.138696 7.343676 5.119426 4.769650 26 C 9.089190 9.062416 2.503048 10.450089 10.429771 27 C 8.086080 7.495265 2.473957 9.374108 8.860134 28 C 10.280438 10.050631 3.768628 11.631391 11.428049 29 C 9.401567 8.657384 3.750135 10.671011 10.009266 30 C 10.425299 9.874082 4.258832 11.736594 11.242191 31 C 11.767849 11.088261 5.685660 13.063107 12.444238 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704316 34 H 2.948120 4.201326 4.645745 4.234730 5.203378 35 H 4.561428 3.783863 4.042499 5.577364 4.943081 36 H 3.386638 2.934392 5.317674 4.161632 3.785816 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695235 7.061126 4.014593 5.210194 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392708 4.652205 8.082068 5.858648 5.164944 45 H 9.207320 9.450308 2.733278 10.574906 10.795525 46 H 7.330108 6.545222 2.659114 8.569863 7.894897 47 H 11.206161 11.074281 4.641329 12.567717 12.451904 48 H 9.742634 8.743306 4.614765 10.953820 10.057200 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889501 2.532270 9.736536 0.000000 25 C 2.086654 7.655511 5.204228 8.115826 0.000000 26 C 8.910468 3.019375 11.032943 1.398951 9.210019 27 C 8.126255 3.764532 9.687875 1.398626 8.015444 28 C 9.991248 4.399001 12.128453 2.417414 10.087860 29 C 9.296235 4.943702 10.913583 2.418030 9.005867 30 C 10.170399 5.203059 12.078933 2.792511 9.998608 31 C 11.424572 6.606479 13.343496 4.219359 11.110362 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654230 3.879717 34 H 2.642705 4.402561 5.188256 5.930552 4.126456 35 H 6.314926 4.844164 5.705696 4.822752 6.493040 36 H 5.973251 5.788576 4.299587 6.342467 6.424441 37 H 6.864152 4.693254 5.910817 5.330215 7.510001 38 H 3.744631 5.589157 5.043352 5.593850 3.222444 39 H 4.669769 7.182499 3.363347 7.317099 4.217487 40 H 4.587824 8.500848 2.156269 9.957266 5.816607 41 H 5.637120 9.353547 2.136792 9.739869 5.278689 42 H 1.077124 6.819324 4.894612 8.231679 3.143079 43 H 7.507770 1.076271 9.767089 2.938355 8.439195 44 H 3.127449 8.503152 5.729777 8.726123 1.077030 45 H 9.005050 2.721333 11.277827 2.156388 9.523263 46 H 7.544231 4.025673 8.785898 2.139168 7.330741 47 H 10.825772 5.057557 13.115263 3.397043 10.980289 48 H 9.665347 5.881905 11.063406 3.397907 9.161306 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491156 8.366734 33 H 5.700711 4.999826 6.808022 6.231095 7.041182 34 H 6.923231 6.443518 8.159213 7.755372 8.531017 35 H 6.172951 4.573613 7.098123 5.754574 6.922984 36 H 7.650970 6.267281 8.691238 7.496018 8.627384 37 H 6.514709 5.462723 7.588443 6.702724 7.674110 38 H 6.891064 5.291574 7.754826 6.369154 7.531019 39 H 8.694444 6.920948 9.574783 7.990959 9.265916 40 H 11.121562 10.208007 12.351330 11.532237 12.544063 41 H 11.112946 9.385125 12.036474 10.454494 11.740937 42 H 9.187488 8.623219 10.347447 9.848498 10.652745 43 H 2.910402 4.307465 4.243385 5.305602 5.282747 44 H 9.823172 8.485857 10.599479 9.368162 10.394068 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358925 3.320349 0.000000 34 H 9.900598 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684682 0.000000 36 H 9.896341 2.503583 4.718171 4.514448 1.770872 37 H 8.971593 2.478920 4.893474 4.822192 1.768347 38 H 8.703042 4.021760 2.542107 3.481320 3.451791 39 H 10.411916 4.275013 4.487698 4.651915 3.447651 40 H 13.897047 4.515765 6.118435 4.701824 6.461002 41 H 12.878478 5.762689 6.552193 6.205034 5.489079 42 H 11.953075 4.685810 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595146 5.162658 5.902276 44 H 11.418260 6.842988 4.766719 5.174416 7.102115 45 H 4.570567 6.835335 5.862826 6.895550 6.658306 46 H 4.585395 5.543561 4.556010 5.982293 3.686170 47 H 2.667186 8.938089 7.672405 8.974673 8.124937 48 H 2.667297 8.013401 6.746980 8.315275 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055456 4.604979 2.384971 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207920 6.989133 4.556785 5.337884 4.230132 43 H 6.830525 5.666492 6.564188 8.234041 9.338807 44 H 7.101546 8.264566 3.739656 4.574159 6.584468 45 H 7.985980 6.764668 7.383937 9.193947 11.159254 46 H 5.410260 4.810024 4.430522 5.916667 9.453733 47 H 9.686100 8.518090 8.764776 10.624366 13.251033 48 H 7.716483 7.080984 6.490610 7.973139 11.870855 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392408 7.465848 0.000000 44 H 5.474072 4.155702 9.290459 0.000000 45 H 11.551913 9.162503 2.247671 10.213701 0.000000 46 H 8.373032 8.100844 4.775000 7.773725 4.281633 47 H 13.082138 11.137069 4.691925 11.499586 2.448973 48 H 10.396466 10.303147 6.323590 9.414921 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899112 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655829023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257634154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003338 -0.000001932 2 9 0.000000375 -0.000003457 -0.000000960 3 9 0.000000112 -0.000000143 -0.000000634 4 8 -0.000000212 0.000001329 0.000000656 5 7 -0.000000769 -0.000001888 0.000003397 6 7 0.000000237 0.000000130 -0.000001172 7 7 -0.000000737 -0.000000114 0.000003542 8 7 -0.000000835 -0.000002674 0.000005170 9 7 -0.000000479 0.000005071 0.000000518 10 6 -0.000000008 -0.000000405 -0.000000059 11 6 0.000000451 -0.000000635 -0.000001834 12 6 -0.000000079 -0.000002075 0.000001310 13 6 -0.000000040 -0.000000283 -0.000000032 14 6 0.000000680 0.000001045 -0.000003160 15 6 0.000000743 -0.000000972 -0.000001983 16 6 0.000000252 -0.000001827 -0.000000659 17 6 0.000000002 0.000001362 0.000000195 18 6 0.000000199 -0.000000588 -0.000001724 19 6 0.000000422 -0.000001830 -0.000000697 20 6 -0.000000092 0.000001444 -0.000000126 21 6 -0.000000963 -0.000002664 0.000003655 22 6 0.000000609 -0.000002478 -0.000001607 23 6 0.000000058 -0.000000217 -0.000000349 24 6 0.000000212 0.000000601 -0.000000985 25 6 -0.000001372 -0.000000424 0.000005445 26 6 0.000000115 -0.000000129 -0.000000984 27 6 -0.000000026 0.000002452 -0.000000471 28 6 0.000000100 0.000001016 -0.000000476 29 6 -0.000000358 0.000003609 -0.000000188 30 6 -0.000000238 0.000002920 -0.000000257 31 6 0.000000002 0.000004199 0.000000066 32 1 0.000000685 -0.000001865 -0.000002452 33 1 -0.000000262 -0.000001611 0.000001675 34 1 -0.000000002 -0.000003223 0.000000770 35 1 0.000000467 0.000002221 -0.000002618 36 1 0.000000693 0.000001321 -0.000003258 37 1 0.000001003 0.000000734 -0.000004513 38 1 -0.000000543 0.000001493 0.000001916 39 1 -0.000000237 0.000002605 0.000000407 40 1 0.000000435 -0.000003096 -0.000001109 41 1 -0.000000216 0.000002708 0.000000135 42 1 -0.000000381 -0.000004309 0.000002974 43 1 0.000000639 -0.000003408 -0.000001604 44 1 -0.000001444 0.000000346 0.000006285 45 1 0.000000417 -0.000001536 -0.000001338 46 1 -0.000000011 0.000002989 -0.000000459 47 1 0.000000191 0.000000519 -0.000000648 48 1 -0.000000314 0.000005078 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000059 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 19 20 36 DE= 0.00D+00 DEPred=-6.47D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00092 0.00257 0.00362 0.00426 0.00628 Eigenvalues --- 0.00785 0.00988 0.01384 0.01436 0.01593 Eigenvalues --- 0.01747 0.01854 0.01938 0.02106 0.02120 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02230 Eigenvalues --- 0.02232 0.02244 0.02257 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02455 Eigenvalues --- 0.02503 0.02536 0.02760 0.03202 0.04007 Eigenvalues --- 0.04928 0.04958 0.05164 0.05531 0.05669 Eigenvalues --- 0.05746 0.05898 0.05984 0.06310 0.06468 Eigenvalues --- 0.07694 0.08132 0.08522 0.09296 0.12550 Eigenvalues --- 0.15106 0.15313 0.15575 0.15955 0.15985 Eigenvalues --- 0.15997 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16024 0.16043 0.16070 0.16792 0.17109 Eigenvalues --- 0.17810 0.19351 0.20084 0.21979 0.22053 Eigenvalues --- 0.22603 0.22960 0.23189 0.23943 0.24049 Eigenvalues --- 0.24180 0.24495 0.24740 0.24989 0.25049 Eigenvalues --- 0.25161 0.25673 0.25932 0.26656 0.27749 Eigenvalues --- 0.28597 0.29352 0.29724 0.30379 0.31542 Eigenvalues --- 0.33141 0.33581 0.34200 0.34854 0.34970 Eigenvalues --- 0.35001 0.35052 0.35200 0.35411 0.35779 Eigenvalues --- 0.35930 0.35936 0.35962 0.36023 0.36075 Eigenvalues --- 0.36158 0.36348 0.36432 0.36499 0.36681 Eigenvalues --- 0.37424 0.41275 0.42234 0.42937 0.43357 Eigenvalues --- 0.43823 0.44540 0.45947 0.46039 0.47026 Eigenvalues --- 0.47267 0.47436 0.48054 0.48291 0.48348 Eigenvalues --- 0.48657 0.49966 0.50038 0.51070 0.52646 Eigenvalues --- 0.53406 0.53857 0.55860 0.57222 0.60722 Eigenvalues --- 0.64060 0.65748 1.28190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.73359465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61114 0.38886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 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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=-2.866507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568462 2.601301 2 9 0 -3.556835 -0.948615 1.732526 3 9 0 -6.924170 -0.956233 -1.508430 4 8 0 -0.782460 0.317854 -1.213067 5 7 0 -2.185506 1.986131 0.811759 6 7 0 1.563808 -1.043262 0.235933 7 7 0 -1.977158 2.728110 -0.296814 8 7 0 -3.799972 3.456477 0.806309 9 7 0 8.661241 0.770499 -1.745181 10 6 0 -1.503145 -0.183681 -0.114881 11 6 0 -0.863791 -1.545510 0.272741 12 6 0 -1.377433 0.813516 1.056458 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473149 -0.935625 15 6 0 0.492088 -1.363916 0.888208 16 6 0 -3.929419 -0.769883 0.444911 17 6 0 -3.407402 -0.218029 -1.795944 18 6 0 2.656644 -0.934460 1.064377 19 6 0 -5.260753 -0.964995 0.137151 20 6 0 -4.734533 -0.403558 -2.158103 21 6 0 -3.281049 2.423680 1.445398 22 6 0 2.397081 -1.182601 2.384956 23 6 0 -5.637962 -0.774183 -1.179995 24 6 0 3.953438 -0.572926 0.482736 25 6 0 -2.970365 3.596936 -0.251973 26 6 0 5.120806 -0.537428 1.252835 27 6 0 4.031223 -0.254608 -0.876962 28 6 0 6.331906 -0.191567 0.686070 29 6 0 5.237719 0.091913 -1.455171 30 6 0 6.396805 0.125712 -0.674839 31 6 0 7.646036 0.481613 -1.265309 32 1 0 -1.518440 -1.986325 1.025288 33 1 0 -0.334407 1.113623 1.139816 34 1 0 -1.701163 0.378225 1.996730 35 1 0 -0.098828 -2.050066 -1.675076 36 1 0 -1.754767 -2.608271 -1.388269 37 1 0 -0.394649 -3.447290 -0.632336 38 1 0 -1.022490 1.255006 -1.303308 39 1 0 -2.679149 0.066359 -2.540517 40 1 0 -5.972093 -1.251194 0.896135 41 1 0 -5.068067 -0.265322 -3.175530 42 1 0 -3.649174 1.970931 2.350770 43 1 0 3.071654 -1.160839 3.223310 44 1 0 -3.091751 4.355831 -1.006519 45 1 0 5.088281 -0.786989 2.303812 46 1 0 3.129374 -0.282444 -1.469846 47 1 0 7.228774 -0.167862 1.287720 48 1 0 5.289315 0.337167 -2.506066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521014 4.240003 6.279422 0.000000 5 N 4.941987 3.367654 6.041169 2.975165 0.000000 6 N 2.557707 5.335704 8.665804 3.075258 4.854499 7 N 5.853860 4.486860 6.286122 2.841858 1.350139 8 N 7.008946 4.507974 5.881381 4.799397 2.183677 9 N 9.329282 12.819173 15.682560 9.469504 11.210158 10 C 3.787837 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544499 2.883048 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145845 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281985 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249316 9.920272 4.310739 5.660396 19 C 6.519258 2.334272 2.339866 4.850144 4.315249 20 C 7.350514 4.101348 2.349901 4.127034 4.585655 21 C 5.786132 3.395715 5.781111 4.212468 1.339089 22 C 1.710648 5.994125 10.104229 5.030568 5.789294 23 C 7.460996 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622816 11.064991 5.108616 6.659104 25 C 6.973065 4.994419 6.159757 4.057464 2.083800 26 C 4.693867 8.700612 12.364524 6.454512 7.742422 27 C 4.962486 8.054173 10.995984 4.859240 6.820587 28 C 6.064791 9.972732 13.458235 7.381086 8.792296 29 C 6.276921 9.412136 12.207088 6.029280 7.989450 30 C 6.749111 10.296822 13.390813 7.201976 8.906582 31 C 8.172086 11.684900 14.642999 8.430248 10.160561 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239416 3.871456 7.397465 2.523897 2.072549 34 H 3.183859 2.296481 6.430142 3.339230 2.055263 35 H 4.385288 4.978229 6.914445 2.507558 5.179716 36 H 4.821288 3.967527 5.428296 3.088411 5.112161 37 H 3.909520 4.672834 7.043263 3.829354 5.900394 38 H 5.132311 4.527156 6.305670 0.971603 2.522035 39 H 6.390081 4.478773 4.486769 2.328692 3.894479 40 H 6.937039 2.573825 2.602957 5.817468 4.982532 41 H 8.298029 5.180707 2.588764 4.749503 5.410792 42 H 5.647610 2.985716 5.846992 4.863295 2.123937 43 H 2.442976 6.797378 11.061091 6.059881 6.584583 44 H 7.926623 5.987973 6.569427 4.656259 3.121360 45 H 4.423413 8.665479 12.604000 6.932151 7.926184 46 H 4.890309 7.443411 10.076171 3.965947 6.212899 47 H 6.762500 10.822975 14.448038 8.406528 9.669276 48 H 7.097243 9.893093 12.322232 6.207952 8.342662 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588682 10.913549 13.000246 0.000000 10 C 3.204395 2.955726 4.401676 10.338427 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573763 2.420059 3.593955 10.422380 1.543450 13 C 4.634999 3.282230 4.147050 11.755460 1.526406 14 C 2.980259 5.376712 6.881278 10.009909 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503994 4.073995 4.243758 12.872218 2.558087 17 C 5.433458 3.601767 4.519716 12.109166 2.540344 18 C 1.375662 6.061302 7.812478 6.845121 4.388411 19 C 6.825724 4.960780 4.704366 14.155459 3.846243 20 C 6.768289 4.568901 4.955907 13.453463 3.829488 21 C 6.079073 2.197296 1.320751 12.471210 3.520475 22 C 2.309125 6.451320 7.900420 7.753214 4.739070 23 C 7.344573 5.142719 5.022161 14.393495 4.310439 24 C 2.447949 6.832021 8.743921 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062864 4.057659 26 C 3.733925 7.965316 9.784219 4.820109 6.772925 27 C 2.819334 6.733039 8.827976 4.820967 5.587040 28 C 4.864438 8.861778 10.769291 3.501764 7.875887 29 C 4.200723 7.768255 9.905273 3.502154 6.878341 30 C 5.055083 8.777166 10.828761 2.586320 7.925811 31 C 6.447671 9.929279 12.006353 1.159471 9.245193 32 H 3.318539 4.917751 5.905712 10.904195 2.133013 33 H 3.012038 2.714610 4.196467 9.453181 2.150165 34 H 3.972539 3.295220 3.911232 11.024300 2.194048 35 H 2.725797 5.315891 7.083626 9.203222 2.808862 36 H 4.012509 5.451394 6.766107 10.956126 2.750176 37 H 3.220062 6.383767 7.831215 10.051732 3.485350 38 H 3.786851 2.023476 4.124483 9.705908 1.926969 39 H 5.190628 3.551326 4.893913 11.390032 2.707253 40 H 7.567622 5.763462 5.185397 15.006607 4.704597 41 H 7.498335 5.177003 5.595971 13.842424 4.699245 42 H 6.382246 3.221592 2.148243 13.029357 3.915000 43 H 3.348409 7.280501 8.624427 7.723952 5.746924 44 H 7.236582 2.096538 2.144005 12.309876 4.891406 45 H 4.094351 8.309007 9.962457 5.620155 7.047052 46 H 2.437114 6.042856 8.196112 5.637912 4.827620 47 H 5.827900 9.779907 11.618986 3.482954 8.843865 48 H 4.827375 7.962351 10.164500 3.483763 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842444 4.483204 17 C 3.537176 3.649802 1.392184 3.572270 4.870703 18 C 3.659717 4.396505 5.859851 4.258651 2.213767 19 C 4.437190 4.369027 2.443129 4.853590 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375212 22 C 3.902108 4.471728 6.136365 4.769362 2.429429 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538011 6.991655 5.288686 3.573655 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147538 6.640085 8.275354 6.579042 4.716043 27 C 5.191282 5.842308 7.011898 5.292868 4.107537 28 C 7.333625 7.783398 9.376165 7.637264 5.959759 29 C 6.549447 7.112611 8.277405 6.556591 5.489250 30 C 7.510470 7.994326 9.381559 7.631574 6.287113 31 C 8.882116 9.323291 10.678999 8.929413 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158871 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687468 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557359 4.884526 40 H 5.154608 5.039804 3.415750 5.645340 6.465169 41 H 5.586178 5.717901 3.413973 5.322748 6.973966 42 H 4.943876 2.859310 3.756704 6.230370 5.514557 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334648 6.776649 8.535259 6.906671 4.843735 46 H 4.536222 5.281539 6.177545 4.507774 3.699362 47 H 8.271500 8.665067 10.352899 8.619756 6.853691 48 H 7.009063 7.573904 8.532516 6.864881 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742948 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183407 6.832165 4.136890 4.805321 22 C 6.630137 7.218196 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713643 1.466523 9.229001 9.082046 25 C 4.524880 4.138697 7.343675 5.119424 4.769651 26 C 9.089189 9.062417 2.503048 10.450088 10.429772 27 C 8.086079 7.495265 2.473956 9.374107 8.860134 28 C 10.280437 10.050632 3.768628 11.631390 11.428050 29 C 9.401565 8.657384 3.750135 10.671010 10.009267 30 C 10.425298 9.874083 4.258832 11.736593 11.242192 31 C 11.767848 11.088262 5.685660 13.063107 12.444239 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625840 5.440117 5.704316 34 H 2.948121 4.201327 4.645741 4.234731 5.203379 35 H 4.561430 3.783864 4.042499 5.577366 4.943083 36 H 3.386640 2.934392 5.317674 4.161634 3.785817 37 H 4.563285 4.567142 4.301574 5.516599 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350059 4.695236 7.061121 4.014593 5.210195 43 H 7.542372 8.249846 2.210084 8.887729 9.511553 44 H 5.392706 4.652206 8.082068 5.858645 5.164945 45 H 9.207319 9.450309 2.733278 10.574905 10.795526 46 H 7.330106 6.545221 2.659114 8.569862 7.894897 47 H 11.206160 11.074282 4.641329 12.567717 12.451906 48 H 9.742632 8.743306 4.614765 10.953819 10.057201 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889497 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204228 8.115824 0.000000 26 C 8.910466 3.019375 11.032943 1.398951 9.210021 27 C 8.126247 3.764531 9.687875 1.398626 8.015438 28 C 9.991246 4.399000 12.128453 2.417414 10.087861 29 C 9.296227 4.943701 10.913583 2.418030 9.005861 30 C 10.170394 5.203059 12.078933 2.792511 9.998605 31 C 11.424567 6.606479 13.343497 4.219359 11.110358 32 H 4.767749 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654226 3.879717 34 H 2.642705 4.402557 5.188257 5.930546 4.126456 35 H 6.314926 4.844163 5.705699 4.822753 6.493041 36 H 5.973252 5.788576 4.299589 6.342467 6.424441 37 H 6.864152 4.693254 5.910818 5.330217 7.510001 38 H 3.744632 5.589158 5.043352 5.593849 3.222446 39 H 4.669771 7.182500 3.363348 7.317100 4.217489 40 H 4.587822 8.500846 2.156269 9.957264 5.816604 41 H 5.637122 9.353547 2.136792 9.739870 5.278691 42 H 1.077124 6.819321 4.894612 8.231674 3.143079 43 H 7.507768 1.076271 9.767088 2.938355 8.439195 44 H 3.127448 8.503153 5.729776 8.726122 1.077030 45 H 9.005051 2.721332 11.277827 2.156388 9.523267 46 H 7.544222 4.025672 8.785898 2.139167 7.330732 47 H 10.825771 5.057556 13.115264 3.397043 10.980292 48 H 9.665337 5.881905 11.063407 3.397907 9.161297 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799314 6.116874 8.060034 7.491157 8.366734 33 H 5.700710 4.999817 6.808020 6.231086 7.041176 34 H 6.923227 6.443511 8.159209 7.755365 8.531010 35 H 6.172950 4.573617 7.098124 5.754577 6.922986 36 H 7.650970 6.267283 8.691238 7.496021 8.627386 37 H 6.514708 5.462728 7.588443 6.702730 7.674113 38 H 6.891065 5.291571 7.754827 6.369150 7.531017 39 H 8.694446 6.920948 9.574785 7.990960 9.265918 40 H 11.121561 10.208006 12.351329 11.532236 12.544061 41 H 11.112947 9.385126 12.036476 10.454495 11.740939 42 H 9.187485 8.623210 10.347443 9.848490 10.652738 43 H 2.910401 4.307465 4.243385 5.305601 5.282746 44 H 9.823175 8.485852 10.599481 9.368157 10.394066 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358919 3.320351 0.000000 34 H 9.900592 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896343 2.503583 4.718171 4.514449 1.770872 37 H 8.971597 2.478920 4.893473 4.822192 1.768347 38 H 8.703041 4.021760 2.542106 3.481320 3.451791 39 H 10.411918 4.275012 4.487698 4.651916 3.447652 40 H 13.897046 4.515764 6.118435 4.701825 6.461004 41 H 12.878480 5.762688 6.552193 6.205035 5.489081 42 H 11.953069 4.685809 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595147 5.162655 5.902276 44 H 11.418257 6.842988 4.766719 5.174416 7.102117 45 H 4.570567 6.835334 5.862828 6.895548 6.658304 46 H 4.585396 5.543562 4.555998 5.982284 3.686176 47 H 2.667186 8.938089 7.672404 8.974669 8.124937 48 H 2.667297 8.013402 6.746969 8.315266 5.951597 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791240 0.000000 39 H 3.055455 4.604978 2.384971 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207921 6.989132 4.556786 5.337886 4.230130 43 H 6.830524 5.666491 6.564190 8.234042 9.338805 44 H 7.101547 8.264567 3.739657 4.574162 6.584465 45 H 7.985978 6.764665 7.383941 9.193949 11.159253 46 H 5.410264 4.810032 4.430515 5.916666 9.453732 47 H 9.686100 8.518089 8.764778 10.624368 13.251032 48 H 7.716487 7.080991 6.490605 7.973139 11.870854 41 42 43 44 45 41 H 0.000000 42 H 6.128138 0.000000 43 H 10.392408 7.465844 0.000000 44 H 5.474074 4.155701 9.290460 0.000000 45 H 11.551914 9.162502 2.247671 10.213707 0.000000 46 H 8.373033 8.100834 4.775000 7.773716 4.281633 47 H 13.082140 11.137067 4.691925 11.499590 2.448973 48 H 10.396468 10.303137 6.323590 9.414912 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657077524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258882638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2489 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003286 -0.000002082 2 9 0.000000399 -0.000003482 -0.000000872 3 9 0.000000150 -0.000000142 -0.000000613 4 8 -0.000000229 0.000001412 0.000000617 5 7 -0.000000574 -0.000001844 0.000002993 6 7 0.000000291 0.000000166 -0.000001414 7 7 -0.000000937 -0.000000226 0.000004061 8 7 -0.000001104 -0.000002228 0.000005132 9 7 -0.000000323 0.000005112 0.000000447 10 6 0.000000014 -0.000000304 0.000000012 11 6 0.000000470 -0.000000642 -0.000001869 12 6 -0.000000197 -0.000001843 0.000001366 13 6 0.000000054 -0.000000282 -0.000000191 14 6 0.000000670 0.000001011 -0.000003156 15 6 0.000000423 -0.000001058 -0.000001765 16 6 0.000000258 -0.000001849 -0.000000572 17 6 -0.000000104 0.000001359 0.000000113 18 6 0.000000348 -0.000000626 -0.000001290 19 6 0.000000277 -0.000001853 -0.000000757 20 6 -0.000000073 0.000001435 -0.000000036 21 6 -0.000000608 -0.000003026 0.000003627 22 6 0.000000542 -0.000002488 -0.000001614 23 6 0.000000131 -0.000000177 -0.000000482 24 6 0.000000197 0.000000590 -0.000000946 25 6 -0.000001175 -0.000000615 0.000005209 26 6 0.000000341 -0.000000061 -0.000000978 27 6 0.000000030 0.000002469 -0.000000616 28 6 0.000000110 0.000001122 -0.000000814 29 6 0.000000022 0.000003614 -0.000000067 30 6 -0.000000014 0.000002956 -0.000000262 31 6 -0.000000696 0.000004003 0.000000380 32 1 0.000000681 -0.000001871 -0.000002444 33 1 -0.000000306 -0.000001663 0.000001678 34 1 0.000000007 -0.000003254 0.000000781 35 1 0.000000488 0.000002238 -0.000002649 36 1 0.000000682 0.000001326 -0.000003262 37 1 0.000001004 0.000000729 -0.000004511 38 1 -0.000000530 0.000001425 0.000001913 39 1 -0.000000264 0.000002600 0.000000442 40 1 0.000000429 -0.000003106 -0.000001084 41 1 -0.000000198 0.000002706 0.000000186 42 1 -0.000000477 -0.000004354 0.000003118 43 1 0.000000579 -0.000003404 -0.000001702 44 1 -0.000001488 0.000000402 0.000006277 45 1 0.000000389 -0.000001512 -0.000001327 46 1 -0.000000087 0.000002957 -0.000000509 47 1 0.000000069 0.000000534 -0.000000670 48 1 -0.000000359 0.000005033 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000039 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 19 20 37 DE= 2.73D-11 DEPred=-2.87D-12 R=-9.52D+00 Trust test=-9.52D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00241 0.00332 0.00373 0.00620 Eigenvalues --- 0.00800 0.00987 0.01380 0.01436 0.01593 Eigenvalues --- 0.01745 0.01855 0.01935 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02231 Eigenvalues --- 0.02231 0.02244 0.02257 0.02267 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02456 Eigenvalues --- 0.02499 0.02536 0.02748 0.03204 0.04028 Eigenvalues --- 0.04930 0.04961 0.05170 0.05516 0.05670 Eigenvalues --- 0.05747 0.05874 0.05964 0.06273 0.06502 Eigenvalues --- 0.07725 0.08163 0.08487 0.09310 0.12449 Eigenvalues --- 0.15206 0.15315 0.15552 0.15926 0.15988 Eigenvalues --- 0.15993 0.16001 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16045 0.16068 0.16705 0.17133 Eigenvalues --- 0.17823 0.19371 0.20082 0.21866 0.22047 Eigenvalues --- 0.22597 0.23033 0.23153 0.23920 0.24073 Eigenvalues --- 0.24140 0.24480 0.24742 0.24998 0.25041 Eigenvalues --- 0.25148 0.25707 0.25911 0.26692 0.27825 Eigenvalues --- 0.28602 0.29292 0.29794 0.30308 0.31771 Eigenvalues --- 0.33153 0.33586 0.34243 0.34778 0.34961 Eigenvalues --- 0.34994 0.35053 0.35209 0.35417 0.35766 Eigenvalues --- 0.35926 0.35937 0.35960 0.36019 0.36069 Eigenvalues --- 0.36155 0.36353 0.36456 0.36499 0.36693 Eigenvalues --- 0.37103 0.41390 0.42311 0.42938 0.43304 Eigenvalues --- 0.43724 0.44662 0.45995 0.46054 0.46985 Eigenvalues --- 0.47218 0.47453 0.48062 0.48240 0.48353 Eigenvalues --- 0.48650 0.49899 0.50052 0.50692 0.52494 Eigenvalues --- 0.53397 0.53778 0.55845 0.57234 0.60929 Eigenvalues --- 0.64546 0.65709 1.28178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.10555917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25973418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88623 0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 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0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 -0.00001 -0.00001 -0.92197 D31 1.23182 -0.00000 0.00000 -0.00001 -0.00001 1.23182 D32 -3.00171 -0.00000 0.00000 -0.00001 -0.00001 -3.00172 D33 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D34 -0.82937 -0.00000 0.00000 -0.00000 -0.00000 -0.82938 D35 1.22028 -0.00000 0.00000 -0.00001 -0.00001 1.22028 D36 1.17289 -0.00000 0.00000 -0.00000 -0.00000 1.17288 D37 -2.95651 -0.00000 0.00000 -0.00000 -0.00000 -2.95651 D38 -0.90686 -0.00000 0.00000 -0.00000 -0.00000 -0.90686 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00000 -0.00000 -3.03886 D49 0.10291 -0.00000 0.00000 -0.00001 -0.00001 0.10290 D50 1.18512 -0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00001 -0.00001 -1.95632 D52 -0.93621 0.00000 0.00000 -0.00001 -0.00001 -0.93621 D53 2.20555 0.00000 0.00000 -0.00001 -0.00001 2.20554 D54 1.12685 -0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84642 -0.00000 0.00000 -0.00002 -0.00002 1.84639 D64 -1.28851 -0.00000 0.00000 -0.00002 -0.00002 -1.28853 D65 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3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06196 -0.00000 0.00000 -0.00007 -0.00007 -3.06203 D90 0.07940 -0.00000 0.00000 -0.00007 -0.00007 0.07933 D91 0.08236 -0.00000 0.00000 -0.00008 -0.00008 0.08228 D92 -3.05947 -0.00000 0.00000 -0.00008 -0.00008 -3.05955 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00001 0.00001 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.922884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568433 2.601294 2 9 0 -3.556837 -0.948655 1.732513 3 9 0 -6.924165 -0.956236 -1.508451 4 8 0 -0.782463 0.317887 -1.213051 5 7 0 -2.185530 1.986126 0.811790 6 7 0 1.563815 -1.043255 0.235924 7 7 0 -1.977180 2.728121 -0.296772 8 7 0 -3.800008 3.456458 0.806347 9 7 0 8.661269 0.770425 -1.745193 10 6 0 -1.503149 -0.183669 -0.114874 11 6 0 -0.863786 -1.545498 0.272730 12 6 0 -1.377450 0.813513 1.056478 13 6 0 -2.968398 -0.395089 -0.486710 14 6 0 -0.773877 -2.473122 -0.935647 15 6 0 0.492093 -1.363902 0.888198 16 6 0 -3.929419 -0.769901 0.444900 17 6 0 -3.407402 -0.217999 -1.795943 18 6 0 2.656649 -0.934447 1.064369 19 6 0 -5.260751 -0.965018 0.137133 20 6 0 -4.734531 -0.403531 -2.158108 21 6 0 -3.281081 2.423658 1.445426 22 6 0 2.397082 -1.182575 2.384950 23 6 0 -5.637959 -0.774183 -1.180009 24 6 0 3.953446 -0.572925 0.482728 25 6 0 -2.970395 3.596938 -0.251928 26 6 0 5.120798 -0.537339 1.252850 27 6 0 4.031254 -0.254710 -0.876992 28 6 0 6.331902 -0.191497 0.686083 29 6 0 5.237755 0.091792 -1.455202 30 6 0 6.396824 0.125677 -0.674849 31 6 0 7.646059 0.481558 -1.265320 32 1 0 -1.518430 -1.986327 1.025273 33 1 0 -0.334426 1.113627 1.139845 34 1 0 -1.701181 0.378208 1.996743 35 1 0 -0.098824 -2.050024 -1.675095 36 1 0 -1.754757 -2.608248 -1.388290 37 1 0 -0.394628 -3.447263 -0.632371 38 1 0 -1.022497 1.255039 -1.303278 39 1 0 -2.679150 0.066409 -2.540509 40 1 0 -5.972090 -1.251238 0.896111 41 1 0 -5.068064 -0.265278 -3.175532 42 1 0 -3.649209 1.970894 2.350790 43 1 0 3.071652 -1.160812 3.223305 44 1 0 -3.091781 4.355841 -1.006464 45 1 0 5.088256 -0.786812 2.303847 46 1 0 3.129419 -0.282611 -1.469894 47 1 0 7.228756 -0.167723 1.287751 48 1 0 5.289368 0.336964 -2.506116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941963 3.367663 6.041165 2.975163 0.000000 6 N 2.557707 5.335711 8.665808 3.075266 4.854520 7 N 5.853833 4.486870 6.286121 2.841856 1.350139 8 N 7.008924 4.507986 5.881371 4.799393 2.183677 9 N 9.329283 12.819197 15.682575 9.469533 11.210225 10 C 3.787824 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344134 2.384609 3.809194 12 C 3.544476 2.883052 6.362148 2.398002 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822971 14 C 3.954017 4.145835 6.360431 2.804774 4.993114 15 C 1.743646 4.156818 7.804550 2.977945 4.289311 16 C 5.209064 1.352301 3.580336 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626487 18 C 2.533757 6.249322 9.920276 4.310739 5.660410 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127034 4.585647 21 C 5.786112 3.395725 5.781101 4.212465 1.339089 22 C 1.710648 5.994126 10.104229 5.030557 5.789286 23 C 7.460993 3.583894 1.339904 4.976902 4.848282 24 C 3.971891 7.622828 11.064997 5.108626 6.659134 25 C 6.973039 4.994431 6.159752 4.057460 2.083800 26 C 4.693866 8.700610 12.364522 6.454500 7.742406 27 C 4.962489 8.054204 10.996003 4.859287 6.820684 28 C 6.064791 9.972736 13.458236 7.381082 8.792298 29 C 6.276923 9.412169 12.207108 6.029327 7.989551 30 C 6.749112 10.296842 13.390824 7.201998 8.906636 31 C 8.172087 11.684922 14.643012 8.430274 10.160623 32 H 2.789244 2.394171 6.058285 3.295624 4.033730 33 H 3.239386 3.871459 7.397463 2.523897 2.072549 34 H 3.183841 2.296485 6.430139 3.339230 2.055263 35 H 4.385298 4.978220 6.914436 2.507558 5.179715 36 H 4.821295 3.967512 5.428292 3.088418 5.112161 37 H 3.909538 4.672825 7.043265 3.829355 5.900394 38 H 5.132288 4.527160 6.305674 0.971603 2.522032 39 H 6.390075 4.478773 4.486769 2.328692 3.894468 40 H 6.937037 2.573825 2.602958 5.817469 4.982536 41 H 8.298027 5.180707 2.588763 4.749504 5.410781 42 H 5.647595 2.985726 5.846979 4.863293 2.123937 43 H 2.442975 6.797378 11.061091 6.059869 6.584573 44 H 7.926596 5.987984 6.569423 4.656254 3.121360 45 H 4.423412 8.665464 12.603991 6.932119 7.926121 46 H 4.890314 7.443457 10.076200 3.966029 6.213045 47 H 6.762499 10.822971 14.448034 8.406513 9.669250 48 H 7.097246 9.893136 12.322260 6.208020 8.342802 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588683 10.913620 13.000329 0.000000 10 C 3.204406 2.955726 4.401674 10.338454 0.000000 11 C 2.479284 4.452842 5.824578 10.008106 1.553577 12 C 3.573785 2.420059 3.593955 10.422432 1.543450 13 C 4.635006 3.282230 4.147046 11.755483 1.526406 14 C 2.980252 5.376712 6.881274 10.009892 2.539114 15 C 1.294938 4.924035 6.454820 8.844520 2.525885 16 C 5.504000 4.074000 4.243761 12.872240 2.558086 17 C 5.433464 3.601760 4.519700 12.109185 2.540344 18 C 1.375662 6.061310 7.812492 6.845122 4.388416 19 C 6.825729 4.960785 4.704367 14.155478 3.846243 20 C 6.768294 4.568895 4.955889 13.453480 3.829487 21 C 6.079095 2.197296 1.320751 12.471285 3.520473 22 C 2.309125 6.451306 7.900414 7.753215 4.739065 23 C 7.344578 5.142718 5.022151 14.393512 4.310438 24 C 2.447950 6.832046 8.743953 5.378830 5.503007 25 C 6.506032 1.320352 1.352013 12.062944 4.057657 26 C 3.733928 7.965291 9.784200 4.820108 6.772919 27 C 2.819333 6.733143 8.828083 4.820967 5.587082 28 C 4.864441 8.861773 10.769292 3.501763 7.875888 29 C 4.200723 7.768364 9.905390 3.502155 6.878382 30 C 5.055085 8.777220 10.828824 2.586319 7.925834 31 C 6.447673 9.929343 12.006427 1.159471 9.245218 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012065 2.714608 4.196467 9.453241 2.150165 34 H 3.972561 3.295220 3.911232 11.024350 2.194049 35 H 2.725793 5.315888 7.083619 9.203210 2.808861 36 H 4.012505 5.451396 6.766102 10.956113 2.750178 37 H 3.220045 6.383766 7.831213 10.051694 3.485351 38 H 3.786860 2.023473 4.124479 9.705950 1.926969 39 H 5.190635 3.551314 4.893894 11.390052 2.707253 40 H 7.567627 5.763469 5.185402 15.006626 4.704597 41 H 7.498340 5.176994 5.595949 13.842440 4.699245 42 H 6.382270 3.221592 2.148242 13.029431 3.914998 43 H 3.348409 7.280485 8.624418 7.723954 5.746917 44 H 7.236598 2.096538 2.144005 12.309961 4.891405 45 H 4.094356 8.308933 9.962384 5.620154 7.047029 46 H 2.437111 6.043019 8.196272 5.637911 4.827686 47 H 5.827903 9.779872 11.618954 3.482953 8.843856 48 H 4.827373 7.962509 10.164665 3.483764 7.219929 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537180 3.649798 1.392184 3.572274 4.870705 18 C 3.659718 4.396519 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711235 4.804659 2.431639 4.632969 6.125349 21 C 4.792987 2.523422 3.431654 5.994500 5.375217 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049566 5.067011 2.784050 5.158043 6.496368 24 C 4.918915 5.538037 6.991664 5.288679 3.573656 25 C 5.581910 3.463647 3.998926 6.491363 6.156188 26 C 6.147541 6.640075 8.275349 6.579055 4.716046 27 C 5.191282 5.842386 7.011929 5.292832 4.107537 28 C 7.333628 7.783402 9.376165 7.637271 5.959761 29 C 6.549448 7.112690 8.277438 6.556557 5.489251 30 C 7.510472 7.994370 9.381577 7.631561 6.287114 31 C 8.882118 9.323339 10.679019 8.929398 7.695622 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443793 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519308 1.086965 2.718533 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727417 38 H 3.217453 2.426805 2.678850 3.754484 3.735694 39 H 3.715926 3.897551 2.124791 3.557368 4.884527 40 H 5.154606 5.039805 3.415750 5.645331 6.465170 41 H 5.586182 5.717896 3.413973 5.322754 6.973968 42 H 4.943877 2.859311 3.756698 6.230367 5.514564 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436312 4.443281 4.780869 7.211965 7.010661 45 H 6.334654 6.776602 8.535241 6.906705 4.843739 46 H 4.536222 5.281658 6.177595 4.507713 3.699361 47 H 8.271503 8.665050 10.352892 8.619774 6.853694 48 H 7.009062 7.574010 8.532562 6.864830 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742951 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408843 4.183394 6.832181 4.136888 4.805306 22 C 6.630137 7.218193 1.368531 7.983885 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713650 1.466523 9.229009 9.082052 25 C 4.524885 4.138684 7.343685 5.119428 4.769638 26 C 9.089186 9.062412 2.503049 10.450086 10.429768 27 C 8.086108 7.495293 2.473957 9.374131 8.860157 28 C 10.280440 10.050631 3.768629 11.631392 11.428050 29 C 9.401595 8.657414 3.750136 10.671036 10.009291 30 C 10.425315 9.874098 4.258833 11.736609 11.242205 31 C 11.767868 11.088279 5.685661 13.063124 12.444254 32 H 2.762136 3.828114 4.305725 3.979551 4.794002 33 H 4.117597 4.453679 3.625856 5.440117 5.704312 34 H 2.948121 4.201323 4.645757 4.234730 5.203375 35 H 4.561421 3.783861 4.042500 5.577356 4.943078 36 H 3.386630 2.934400 5.317673 4.161624 3.785822 37 H 4.563280 4.567149 4.301566 5.516596 5.516061 38 H 3.950533 2.846108 4.892414 4.996622 4.154610 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828666 2.159468 8.837179 3.391242 1.079588 42 H 3.350058 4.695223 7.061141 4.014588 5.210180 43 H 7.542371 8.249842 2.210085 8.887730 9.511550 44 H 5.392711 4.652194 8.082076 5.858650 5.164933 45 H 9.207304 9.450293 2.733280 10.574893 10.795513 46 H 7.330149 6.545266 2.659115 8.569899 7.894933 47 H 11.206155 11.074274 4.641329 12.567712 12.451899 48 H 9.742673 8.743348 4.614765 10.953855 10.057236 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761719 8.799864 0.000000 24 C 7.889530 2.532270 9.736543 0.000000 25 C 2.086653 7.655500 5.204223 8.115853 0.000000 26 C 8.910453 3.019373 11.032940 1.398951 9.209995 27 C 8.126347 3.764534 9.687897 1.398626 8.015546 28 C 9.991250 4.398999 12.128454 2.417414 10.087856 29 C 9.296333 4.943704 10.913607 2.418031 9.005979 30 C 10.170454 5.203060 12.078946 2.792512 9.998665 31 C 11.424635 6.606480 13.343512 4.219360 11.110430 32 H 4.767749 4.222082 4.827326 5.677455 5.908663 33 H 3.239187 3.779414 6.088761 4.654258 3.879716 34 H 2.642706 4.402557 5.188254 5.930574 4.126457 35 H 6.314922 4.844170 5.705690 4.822750 6.493035 36 H 5.973247 5.788579 4.299585 6.342463 6.424440 37 H 6.864150 4.693260 5.910819 5.330199 7.509999 38 H 3.744628 5.589142 5.043355 5.593862 3.222442 39 H 4.669755 7.182496 3.363348 7.317107 4.217471 40 H 4.587824 8.500847 2.156269 9.957272 5.816612 41 H 5.637103 9.353545 2.136792 9.739875 5.278673 42 H 1.077124 6.819323 4.894601 8.231709 3.143079 43 H 7.507763 1.076271 9.767088 2.938356 8.439181 44 H 3.127448 8.503139 5.729773 8.726149 1.077030 45 H 9.004988 2.721328 11.277815 2.156389 9.523188 46 H 7.544368 4.025677 8.785932 2.139168 7.330898 47 H 10.825747 5.057554 13.115259 3.397044 10.980254 48 H 9.665483 5.881908 11.063439 3.397907 9.161467 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116870 8.060036 7.491153 8.366733 33 H 5.700696 4.999914 6.808023 6.231182 7.041228 34 H 6.923222 6.443581 8.159217 7.755436 8.531053 35 H 6.172968 4.573583 7.098135 5.754546 6.922977 36 H 7.650983 6.267255 8.691246 7.495994 8.627376 37 H 6.514725 5.462661 7.588448 6.702664 7.674082 38 H 6.891044 5.291641 7.754819 6.369222 7.531050 39 H 8.694440 6.920977 9.574783 7.990990 9.265932 40 H 11.121560 10.208029 12.351332 11.532261 12.544076 41 H 11.112943 9.385147 12.036475 10.454518 11.740950 42 H 9.187477 8.623305 10.347452 9.848590 10.652797 43 H 2.910397 4.307469 4.243383 5.305606 5.282748 44 H 9.823145 8.485963 10.599472 9.368280 10.394128 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358976 3.320348 0.000000 34 H 9.900638 2.562846 1.772889 0.000000 35 H 8.158433 3.051447 4.241236 4.684683 0.000000 36 H 9.896331 2.503581 4.718173 4.514447 1.770872 37 H 8.971561 2.478921 4.893475 4.822194 1.768347 38 H 8.703079 4.021760 2.542103 3.481319 3.451791 39 H 10.411935 4.275020 4.487694 4.651913 3.447653 40 H 13.897063 4.515764 6.118435 4.701824 6.460992 41 H 12.878493 5.762697 6.552189 6.205031 5.489078 42 H 11.953136 4.685809 3.631677 2.541025 6.706770 43 H 6.615915 5.155743 4.595134 5.162652 5.902283 44 H 11.418332 6.842988 4.766718 5.174416 7.102110 45 H 4.570566 6.835342 5.862769 6.895509 6.658340 46 H 4.585395 5.543555 4.556143 5.982386 3.686110 47 H 2.667186 8.938092 7.672383 8.974658 8.124958 48 H 2.667297 8.013395 6.747095 8.315360 5.951547 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791240 0.000000 39 H 3.055471 4.604989 2.384970 0.000000 40 H 4.984562 6.186022 5.968015 4.938624 0.000000 41 H 4.434157 6.199492 4.709916 2.494029 4.285751 42 H 6.207914 6.989132 4.556783 5.337872 4.230130 43 H 6.830528 5.666498 6.564172 8.234037 9.338806 44 H 7.101547 8.264564 3.739654 4.574143 6.584475 45 H 7.986009 6.764718 7.383889 9.193931 11.159242 46 H 5.410214 4.809925 4.430636 5.916714 9.453766 47 H 9.686117 8.518113 8.764751 10.624359 13.251028 48 H 7.716444 7.080897 6.490711 7.973184 11.870888 41 42 43 44 45 41 H 0.000000 42 H 6.128119 0.000000 43 H 10.392405 7.465845 0.000000 44 H 5.474056 4.155701 9.290443 0.000000 45 H 11.551902 9.162448 2.247659 10.213621 0.000000 46 H 8.373065 8.100969 4.775007 7.773888 4.281633 47 H 13.082133 11.137049 4.691920 11.499546 2.448972 48 H 10.396500 10.303272 6.323596 9.415094 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899125 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648701665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250506752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003325 -0.000002154 2 9 0.000000398 -0.000003453 -0.000000854 3 9 0.000000203 -0.000000140 -0.000000555 4 8 -0.000000139 0.000001279 0.000000581 5 7 -0.000000356 -0.000001774 0.000002820 6 7 0.000000426 0.000000146 -0.000001587 7 7 -0.000001144 -0.000000395 0.000004218 8 7 -0.000001143 -0.000002051 0.000004815 9 7 -0.000000392 0.000005205 0.000000455 10 6 0.000000225 -0.000000241 -0.000000036 11 6 0.000000483 -0.000000553 -0.000001917 12 6 -0.000000318 -0.000001598 0.000001398 13 6 0.000000075 -0.000000325 -0.000000263 14 6 0.000000663 0.000000950 -0.000003205 15 6 0.000000293 -0.000001054 -0.000001523 16 6 0.000000139 -0.000001934 -0.000000438 17 6 -0.000000183 0.000001316 0.000000026 18 6 0.000000298 -0.000000636 -0.000001154 19 6 0.000000305 -0.000001818 -0.000000765 20 6 -0.000000129 0.000001387 0.000000047 21 6 -0.000000480 -0.000003153 0.000003800 22 6 0.000000579 -0.000002437 -0.000001696 23 6 0.000000128 -0.000000131 -0.000000687 24 6 0.000000229 0.000000579 -0.000000899 25 6 -0.000001186 -0.000000472 0.000005339 26 6 0.000000310 -0.000000112 -0.000001000 27 6 -0.000000033 0.000002491 -0.000000623 28 6 0.000000076 0.000001069 -0.000000681 29 6 -0.000000167 0.000003651 -0.000000153 30 6 -0.000000049 0.000003004 -0.000000134 31 6 -0.000000379 0.000003897 0.000000276 32 1 0.000000635 -0.000001913 -0.000002414 33 1 -0.000000309 -0.000001685 0.000001736 34 1 0.000000026 -0.000003274 0.000000743 35 1 0.000000493 0.000002254 -0.000002644 36 1 0.000000666 0.000001342 -0.000003265 37 1 0.000000994 0.000000733 -0.000004502 38 1 -0.000000593 0.000001391 0.000001925 39 1 -0.000000257 0.000002601 0.000000479 40 1 0.000000416 -0.000003102 -0.000001074 41 1 -0.000000175 0.000002701 0.000000201 42 1 -0.000000509 -0.000004419 0.000003182 43 1 0.000000585 -0.000003405 -0.000001741 44 1 -0.000001479 0.000000373 0.000006281 45 1 0.000000372 -0.000001547 -0.000001335 46 1 -0.000000059 0.000002987 -0.000000503 47 1 0.000000090 0.000000512 -0.000000677 48 1 -0.000000356 0.000005080 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001870 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 0.000000062 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 19 20 38 DE= -1.36D-12 DEPred=-1.92D-11 R= 7.09D-02 Trust test= 7.09D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00259 0.00358 0.00374 0.00629 Eigenvalues --- 0.00786 0.00990 0.01378 0.01433 0.01592 Eigenvalues --- 0.01745 0.01856 0.01938 0.02105 0.02120 Eigenvalues --- 0.02180 0.02187 0.02195 0.02224 0.02230 Eigenvalues --- 0.02233 0.02244 0.02257 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02461 Eigenvalues --- 0.02498 0.02537 0.02752 0.03201 0.04014 Eigenvalues --- 0.04920 0.04959 0.05152 0.05524 0.05669 Eigenvalues --- 0.05745 0.05883 0.05967 0.06308 0.06493 Eigenvalues --- 0.07711 0.08173 0.08491 0.09292 0.12448 Eigenvalues --- 0.15116 0.15319 0.15543 0.15935 0.15986 Eigenvalues --- 0.15993 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16048 0.16070 0.16712 0.17127 Eigenvalues --- 0.17776 0.19323 0.20074 0.21932 0.22049 Eigenvalues --- 0.22587 0.22955 0.23175 0.23898 0.24030 Eigenvalues --- 0.24186 0.24480 0.24742 0.25000 0.25043 Eigenvalues --- 0.25153 0.25748 0.25910 0.26701 0.27761 Eigenvalues --- 0.28589 0.29348 0.29766 0.30360 0.31605 Eigenvalues --- 0.33149 0.33601 0.34226 0.34896 0.34970 Eigenvalues --- 0.35001 0.35081 0.35218 0.35474 0.35779 Eigenvalues --- 0.35934 0.35948 0.35973 0.36017 0.36065 Eigenvalues --- 0.36158 0.36350 0.36456 0.36500 0.36682 Eigenvalues --- 0.37248 0.41454 0.42303 0.42947 0.43333 Eigenvalues --- 0.43724 0.44630 0.45855 0.46037 0.47039 Eigenvalues --- 0.47223 0.47442 0.48061 0.48245 0.48340 Eigenvalues --- 0.48648 0.49856 0.50087 0.51006 0.52466 Eigenvalues --- 0.53407 0.53791 0.55918 0.57243 0.60793 Eigenvalues --- 0.64347 0.65701 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.90895297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47307 0.52693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 -0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 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3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.056954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568453 2.601296 2 9 0 -3.556836 -0.948631 1.732521 3 9 0 -6.924169 -0.956233 -1.508438 4 8 0 -0.782462 0.317866 -1.213061 5 7 0 -2.185515 1.986129 0.811772 6 7 0 1.563811 -1.043260 0.235928 7 7 0 -1.977167 2.728114 -0.296797 8 7 0 -3.799983 3.456472 0.806328 9 7 0 8.661252 0.770473 -1.745183 10 6 0 -1.503146 -0.183677 -0.114879 11 6 0 -0.863790 -1.545506 0.272735 12 6 0 -1.377439 0.813514 1.056465 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773884 -2.473139 -0.935636 15 6 0 0.492090 -1.363912 0.888203 16 6 0 -3.929420 -0.769890 0.444907 17 6 0 -3.407402 -0.218018 -1.795944 18 6 0 2.656645 -0.934456 1.064373 19 6 0 -5.260752 -0.965003 0.137144 20 6 0 -4.734533 -0.403547 -2.158105 21 6 0 -3.281058 2.423673 1.445412 22 6 0 2.397081 -1.182594 2.384952 23 6 0 -5.637962 -0.774183 -1.180000 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970376 3.596938 -0.251953 26 6 0 5.120801 -0.537386 1.252843 27 6 0 4.031236 -0.254655 -0.876976 28 6 0 6.331902 -0.191532 0.686077 29 6 0 5.237735 0.091859 -1.455184 30 6 0 6.396813 0.125699 -0.674842 31 6 0 7.646045 0.481593 -1.265311 32 1 0 -1.518437 -1.986327 1.025280 33 1 0 -0.334414 1.113623 1.139827 34 1 0 -1.701170 0.378217 1.996734 35 1 0 -0.098826 -2.050050 -1.675085 36 1 0 -1.754764 -2.608261 -1.388280 37 1 0 -0.394643 -3.447280 -0.632353 38 1 0 -1.022494 1.255018 -1.303297 39 1 0 -2.679151 0.066379 -2.540514 40 1 0 -5.972092 -1.251210 0.896126 41 1 0 -5.068067 -0.265304 -3.175531 42 1 0 -3.649183 1.970918 2.350782 43 1 0 3.071653 -1.160832 3.223306 44 1 0 -3.091762 4.355836 -1.006495 45 1 0 5.088268 -0.786906 2.303829 46 1 0 3.129395 -0.282523 -1.469869 47 1 0 7.228764 -0.167794 1.287736 48 1 0 5.289339 0.337075 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941978 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665805 3.075261 4.854507 7 N 5.853850 4.486863 6.286121 2.841858 1.350139 8 N 7.008938 4.507980 5.881382 4.799397 2.183677 9 N 9.329282 12.819182 15.682567 9.469516 11.210182 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544490 2.883050 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209067 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249318 9.920274 4.310739 5.660401 19 C 6.519257 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585653 21 C 5.786124 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030564 5.789290 23 C 7.460994 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622820 11.064993 5.108620 6.659115 25 C 6.973055 4.994424 6.159757 4.057464 2.083801 26 C 4.693866 8.700609 12.364522 6.454506 7.742411 27 C 4.962487 8.054187 10.995993 4.859262 6.820629 28 C 6.064791 9.972733 13.458235 7.381083 8.792292 29 C 6.276922 9.412150 12.207098 6.029301 7.989492 30 C 6.749111 10.296830 13.390818 7.201985 8.906602 31 C 8.172086 11.684908 14.643005 8.430258 10.160584 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239404 3.871457 7.397465 2.523898 2.072549 34 H 3.183852 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978226 6.914442 2.507558 5.179716 36 H 4.821291 3.967523 5.428294 3.088413 5.112161 37 H 3.909527 4.672830 7.043262 3.829354 5.900394 38 H 5.132304 4.527157 6.305671 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894475 40 H 6.937038 2.573825 2.602957 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749504 5.410789 42 H 5.647603 2.985723 5.846993 4.863296 2.123937 43 H 2.442976 6.797377 11.061091 6.059877 6.584578 44 H 7.926613 5.987977 6.569427 4.656258 3.121360 45 H 4.423412 8.665470 12.603995 6.932136 7.926151 46 H 4.890312 7.443432 10.076186 3.965985 6.212964 47 H 6.762499 10.822971 14.448036 8.406520 9.669259 48 H 7.097244 9.893112 12.322246 6.207983 8.342722 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588682 10.913575 13.000275 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573772 2.420059 3.593955 10.422399 1.543450 13 C 4.635001 3.282229 4.147052 11.755469 1.526407 14 C 2.980257 5.376712 6.881278 10.009904 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503997 4.073996 4.243762 12.872226 2.558087 17 C 5.433460 3.601764 4.519714 12.109174 2.540344 18 C 1.375662 6.061305 7.812482 6.845121 4.388413 19 C 6.825727 4.960781 4.704370 14.155466 3.846244 20 C 6.768291 4.568898 4.955905 13.453471 3.829488 21 C 6.079081 2.197296 1.320752 12.471236 3.520476 22 C 2.309125 6.451315 7.900417 7.753213 4.739068 23 C 7.344575 5.142718 5.022162 14.393502 4.310439 24 C 2.447950 6.832031 8.743932 5.378830 5.502999 25 C 6.506022 1.320352 1.352012 12.062893 4.057659 26 C 3.733926 7.965301 9.784205 4.820108 6.772921 27 C 2.819334 6.733085 8.828022 4.820966 5.587059 28 C 4.864440 8.861772 10.769284 3.501764 7.875886 29 C 4.200724 7.768302 9.905322 3.502154 6.878359 30 C 5.055084 8.777187 10.828783 2.586319 7.925820 31 C 6.447672 9.929304 12.006379 1.159471 9.245203 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012048 2.714610 4.196466 9.453202 2.150165 34 H 3.972547 3.295220 3.911232 11.024318 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012508 5.451393 6.766107 10.956122 2.750176 37 H 3.220057 6.383766 7.831215 10.051720 3.485350 38 H 3.786855 2.023475 4.124483 9.705925 1.926969 39 H 5.190631 3.551321 4.893910 11.390041 2.707253 40 H 7.567624 5.763464 5.185402 15.006614 4.704598 41 H 7.498337 5.176999 5.595968 13.842432 4.699245 42 H 6.382255 3.221592 2.148243 13.029382 3.915001 43 H 3.348409 7.280495 8.624422 7.723952 5.746921 44 H 7.236589 2.096538 2.144005 12.309907 4.891406 45 H 4.094353 8.308970 9.962418 5.620154 7.047040 46 H 2.437113 6.042930 8.196183 5.637911 4.827650 47 H 5.827902 9.779887 11.618963 3.482953 8.843859 48 H 4.827375 7.962421 10.164571 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471725 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538021 6.991659 5.288684 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147540 6.640077 8.275351 6.579050 4.716044 27 C 5.191282 5.842341 7.011912 5.292853 4.107537 28 C 7.333627 7.783396 9.376164 7.637270 5.959760 29 C 6.549448 7.112644 8.277420 6.556578 5.489251 30 C 7.510471 7.994342 9.381566 7.631570 6.287114 31 C 8.882117 9.323309 10.679007 8.929408 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334651 6.776624 8.535250 6.906688 4.843737 46 H 4.536223 5.281592 6.177568 4.507748 3.699362 47 H 8.271502 8.665055 10.352895 8.619766 6.853692 48 H 7.009063 7.573950 8.532537 6.864860 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832170 4.136892 4.805319 22 C 6.630137 7.218195 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885412 7.713646 1.466523 9.229004 9.082048 25 C 4.524883 4.138694 7.343678 5.119427 4.769649 26 C 9.089187 9.062414 2.503048 10.450086 10.429770 27 C 8.086092 7.495278 2.473957 9.374118 8.860145 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401579 8.657398 3.750135 10.671022 10.009279 30 C 10.425305 9.874090 4.258832 11.736600 11.242199 31 C 11.767856 11.088270 5.685660 13.063114 12.444246 32 H 2.762135 3.828109 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645747 4.234731 5.203377 35 H 4.561427 3.783863 4.042499 5.577363 4.943082 36 H 3.386636 2.934393 5.317674 4.161630 3.785818 37 H 4.563283 4.567143 4.301572 5.516597 5.516056 38 H 3.950530 2.846107 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695235 7.061127 4.014596 5.210194 43 H 7.542371 8.249845 2.210084 8.887729 9.511552 44 H 5.392709 4.652204 8.082071 5.858648 5.164942 45 H 9.207311 9.450301 2.733279 10.574898 10.795519 46 H 7.330126 6.545243 2.659115 8.569880 7.894914 47 H 11.206156 11.074278 4.641329 12.567713 12.451902 48 H 9.742651 8.743326 4.614765 10.953836 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889508 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204228 8.115835 0.000000 26 C 8.910454 3.019373 11.032941 1.398951 9.210005 27 C 8.126289 3.764533 9.687886 1.398626 8.015485 28 C 9.991241 4.398999 12.128453 2.417414 10.087853 29 C 9.296271 4.943702 10.913594 2.418030 9.005911 30 C 10.170415 5.203059 12.078939 2.792512 9.998627 31 C 11.424591 6.606479 13.343504 4.219359 11.110385 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779420 6.088763 4.654237 3.879717 34 H 2.642705 4.402557 5.188256 5.930556 4.126456 35 H 6.314926 4.844166 5.705696 4.822752 6.493040 36 H 5.973252 5.788578 4.299587 6.342466 6.424441 37 H 6.864152 4.693257 5.910817 5.330212 7.510001 38 H 3.744632 5.589153 5.043352 5.593855 3.222446 39 H 4.669768 7.182498 3.363347 7.317103 4.217484 40 H 4.587826 8.500846 2.156269 9.957268 5.816608 41 H 5.637119 9.353546 2.136792 9.739872 5.278687 42 H 1.077124 6.819319 4.894613 8.231685 3.143079 43 H 7.507764 1.076271 9.767088 2.938355 8.439189 44 H 3.127448 8.503147 5.729776 8.726132 1.077030 45 H 9.005016 2.721330 11.277821 2.156389 9.523227 46 H 7.544287 4.025675 8.785915 2.139168 7.330807 47 H 10.825752 5.057555 13.115261 3.397043 10.980268 48 H 9.665400 5.881907 11.063423 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700700 4.999858 6.808017 6.231126 7.041195 34 H 6.923221 6.443541 8.159209 7.755395 8.531026 35 H 6.172959 4.573602 7.098130 5.754565 6.922983 36 H 7.650977 6.267272 8.691243 7.496010 8.627383 37 H 6.514720 5.462701 7.588450 6.702704 7.674103 38 H 6.891056 5.291603 7.754822 6.369182 7.531031 39 H 8.694443 6.920962 9.574784 7.990974 9.265925 40 H 11.121559 10.208016 12.351329 11.532247 12.544068 41 H 11.112945 9.385136 12.036476 10.454507 11.740945 42 H 9.187474 8.623250 10.347439 9.848531 10.652758 43 H 2.910399 4.307467 4.243383 5.305603 5.282746 44 H 9.823158 8.485901 10.599472 9.368210 10.394090 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358940 3.320350 0.000000 34 H 9.900609 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971586 2.478920 4.893474 4.822193 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451791 39 H 10.411926 4.275014 4.487697 4.651915 3.447653 40 H 13.897053 4.515764 6.118435 4.701824 6.461000 41 H 12.878487 5.762690 6.552192 6.205033 5.489080 42 H 11.953091 4.685811 3.631674 2.541024 6.706774 43 H 6.615913 5.155743 4.595141 5.162654 5.902278 44 H 11.418285 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835338 5.862797 6.895527 6.658321 46 H 4.585395 5.543560 4.556063 5.982330 3.686146 47 H 2.667185 8.938090 7.672390 8.974660 8.124948 48 H 2.667297 8.013400 6.747023 8.315306 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055459 4.604981 2.384970 0.000000 40 H 4.984572 6.186025 5.968012 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337884 4.230135 43 H 6.830526 5.666495 6.564185 8.234040 9.338805 44 H 7.101547 8.264566 3.739657 4.574157 6.584470 45 H 7.985993 6.764693 7.383917 9.193941 11.159246 46 H 5.410242 4.809986 4.430571 5.916689 9.453748 47 H 9.686109 8.518105 8.764765 10.624364 13.251028 48 H 7.716469 7.080953 6.490652 7.973161 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392407 7.465842 0.000000 44 H 5.474070 4.155702 9.290454 0.000000 45 H 11.551908 9.162470 2.247664 10.213664 0.000000 46 H 8.373049 8.100894 4.775003 7.773794 4.281633 47 H 13.082136 11.137050 4.691921 11.499564 2.448972 48 H 10.396484 10.303194 6.323592 9.414992 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652607811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254412966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003294 -0.000002050 2 9 0.000000407 -0.000003469 -0.000000868 3 9 0.000000151 -0.000000139 -0.000000614 4 8 -0.000000235 0.000001375 0.000000623 5 7 -0.000000715 -0.000001718 0.000003025 6 7 0.000000306 0.000000179 -0.000001452 7 7 -0.000000855 -0.000000210 0.000003967 8 7 -0.000001080 -0.000002363 0.000005235 9 7 -0.000000426 0.000005069 0.000000500 10 6 0.000000011 -0.000000333 0.000000028 11 6 0.000000480 -0.000000665 -0.000001922 12 6 -0.000000197 -0.000001883 0.000001357 13 6 0.000000053 -0.000000284 -0.000000158 14 6 0.000000681 0.000001029 -0.000003162 15 6 0.000000486 -0.000001046 -0.000001721 16 6 0.000000235 -0.000001839 -0.000000634 17 6 -0.000000084 0.000001362 0.000000136 18 6 0.000000333 -0.000000624 -0.000001349 19 6 0.000000299 -0.000001849 -0.000000757 20 6 -0.000000081 0.000001430 -0.000000046 21 6 -0.000000669 -0.000003031 0.000003706 22 6 0.000000494 -0.000002482 -0.000001611 23 6 0.000000109 -0.000000192 -0.000000434 24 6 0.000000211 0.000000596 -0.000000968 25 6 -0.000001129 -0.000000626 0.000005182 26 6 0.000000230 -0.000000084 -0.000000965 27 6 -0.000000031 0.000002445 -0.000000557 28 6 0.000000071 0.000001069 -0.000000623 29 6 -0.000000166 0.000003605 -0.000000147 30 6 -0.000000114 0.000002933 -0.000000237 31 6 -0.000000254 0.000004143 0.000000168 32 1 0.000000681 -0.000001874 -0.000002432 33 1 -0.000000286 -0.000001656 0.000001672 34 1 0.000000012 -0.000003239 0.000000759 35 1 0.000000470 0.000002228 -0.000002625 36 1 0.000000686 0.000001326 -0.000003258 37 1 0.000001003 0.000000730 -0.000004507 38 1 -0.000000532 0.000001460 0.000001915 39 1 -0.000000246 0.000002603 0.000000431 40 1 0.000000442 -0.000003101 -0.000001094 41 1 -0.000000205 0.000002707 0.000000166 42 1 -0.000000453 -0.000004313 0.000003043 43 1 0.000000595 -0.000003408 -0.000001685 44 1 -0.000001489 0.000000407 0.000006268 45 1 0.000000394 -0.000001513 -0.000001337 46 1 -0.000000062 0.000002960 -0.000000491 47 1 0.000000135 0.000000537 -0.000000649 48 1 -0.000000340 0.000005044 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000023 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 19 20 39 DE= -2.27D-11 DEPred=-2.06D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00128 0.00237 0.00331 0.00376 0.00625 Eigenvalues --- 0.00792 0.00987 0.01384 0.01435 0.01593 Eigenvalues --- 0.01744 0.01857 0.01938 0.02106 0.02121 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02231 Eigenvalues --- 0.02232 0.02245 0.02257 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02461 Eigenvalues --- 0.02500 0.02537 0.02750 0.03202 0.04029 Eigenvalues --- 0.04919 0.04962 0.05179 0.05528 0.05670 Eigenvalues --- 0.05748 0.05878 0.05961 0.06311 0.06538 Eigenvalues --- 0.07728 0.08196 0.08490 0.09310 0.12435 Eigenvalues --- 0.15178 0.15313 0.15554 0.15924 0.15985 Eigenvalues --- 0.15994 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16050 0.16069 0.16698 0.17157 Eigenvalues --- 0.17833 0.19379 0.20081 0.21919 0.22050 Eigenvalues --- 0.22597 0.23038 0.23167 0.23966 0.24073 Eigenvalues --- 0.24157 0.24494 0.24744 0.24997 0.25039 Eigenvalues --- 0.25152 0.25778 0.25911 0.26735 0.27822 Eigenvalues --- 0.28610 0.29323 0.29787 0.30345 0.31758 Eigenvalues --- 0.33155 0.33628 0.34269 0.34861 0.34968 Eigenvalues --- 0.35008 0.35059 0.35224 0.35458 0.35773 Eigenvalues --- 0.35934 0.35940 0.35965 0.36014 0.36066 Eigenvalues --- 0.36155 0.36360 0.36464 0.36501 0.36690 Eigenvalues --- 0.37215 0.41431 0.42291 0.42950 0.43352 Eigenvalues --- 0.43799 0.44651 0.46017 0.46080 0.46998 Eigenvalues --- 0.47223 0.47438 0.48067 0.48250 0.48332 Eigenvalues --- 0.48642 0.49918 0.50062 0.50805 0.52566 Eigenvalues --- 0.53416 0.53841 0.55859 0.57254 0.60966 Eigenvalues --- 0.64313 0.65716 1.28207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.14804516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62924 0.37076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 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-3.14081 D115 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000012 0.000004 NO Predicted change in Energy=-5.191541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568449 2.601294 2 9 0 -3.556836 -0.948637 1.732519 3 9 0 -6.924169 -0.956234 -1.508440 4 8 0 -0.782463 0.317872 -1.213060 5 7 0 -2.185518 1.986128 0.811777 6 7 0 1.563812 -1.043259 0.235926 7 7 0 -1.977172 2.728116 -0.296790 8 7 0 -3.799988 3.456469 0.806338 9 7 0 8.661258 0.770460 -1.745183 10 6 0 -1.503147 -0.183674 -0.114879 11 6 0 -0.863789 -1.545504 0.272732 12 6 0 -1.377441 0.813514 1.056468 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773883 -2.473134 -0.935641 15 6 0 0.492091 -1.363910 0.888200 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407403 -0.218013 -1.795944 18 6 0 2.656646 -0.934454 1.064371 19 6 0 -5.260752 -0.965006 0.137142 20 6 0 -4.734534 -0.403542 -2.158105 21 6 0 -3.281062 2.423669 1.445419 22 6 0 2.397081 -1.182590 2.384951 23 6 0 -5.637962 -0.774182 -1.180002 24 6 0 3.953442 -0.572926 0.482731 25 6 0 -2.970381 3.596939 -0.251943 26 6 0 5.120799 -0.537367 1.252846 27 6 0 4.031243 -0.254676 -0.876982 28 6 0 6.331901 -0.191516 0.686081 29 6 0 5.237743 0.091834 -1.455190 30 6 0 6.396816 0.125693 -0.674843 31 6 0 7.646050 0.481583 -1.265312 32 1 0 -1.518435 -1.986328 1.025276 33 1 0 -0.334417 1.113624 1.139831 34 1 0 -1.701172 0.378214 1.996736 35 1 0 -0.098825 -2.050042 -1.675090 36 1 0 -1.754763 -2.608256 -1.388286 37 1 0 -0.394641 -3.447276 -0.632361 38 1 0 -1.022497 1.255024 -1.303294 39 1 0 -2.679152 0.066387 -2.540513 40 1 0 -5.972092 -1.251217 0.896123 41 1 0 -5.068067 -0.265297 -3.175531 42 1 0 -3.649187 1.970911 2.350787 43 1 0 3.071652 -1.160828 3.223305 44 1 0 -3.091769 4.355839 -1.006483 45 1 0 5.088262 -0.786869 2.303836 46 1 0 3.129404 -0.282558 -1.469879 47 1 0 7.228759 -0.167763 1.287744 48 1 0 5.289351 0.337034 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941973 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075263 4.854510 7 N 5.853846 4.486863 6.286120 2.841858 1.350139 8 N 7.008933 4.507981 5.881381 4.799398 2.183677 9 N 9.329282 12.819186 15.682571 9.469522 11.210194 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660402 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585652 21 C 5.786119 3.395721 5.781111 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030563 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622822 11.064995 5.108623 6.659119 25 C 6.973051 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700608 12.364522 6.454504 7.742405 27 C 4.962488 8.054193 10.995998 4.859272 6.820648 28 C 6.064791 9.972732 13.458235 7.381083 8.792290 29 C 6.276922 9.412157 12.207104 6.029311 7.989512 30 C 6.749112 10.296833 13.390821 7.201990 8.906612 31 C 8.172086 11.684912 14.643009 8.430264 10.160595 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239400 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914442 2.507558 5.179716 36 H 4.821292 3.967522 5.428294 3.088413 5.112160 37 H 3.909530 4.672829 7.043262 3.829354 5.900394 38 H 5.132300 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647598 2.985724 5.846992 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059875 6.584576 44 H 7.926609 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665465 12.603992 6.932129 7.926136 46 H 4.890313 7.443442 10.076193 3.966003 6.212994 47 H 6.762498 10.822969 14.448034 8.406518 9.669251 48 H 7.097245 9.893121 12.322253 6.207998 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913590 13.000290 0.000000 10 C 3.204401 2.955725 4.401677 10.338442 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573775 2.420059 3.593955 10.422408 1.543450 13 C 4.635003 3.282229 4.147052 11.755474 1.526407 14 C 2.980256 5.376712 6.881278 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243762 12.872231 2.558087 17 C 5.433461 3.601763 4.519713 12.109180 2.540345 18 C 1.375662 6.061307 7.812484 6.845122 4.388414 19 C 6.825727 4.960781 4.704370 14.155471 3.846244 20 C 6.768292 4.568897 4.955904 13.453476 3.829488 21 C 6.079085 2.197296 1.320752 12.471249 3.520476 22 C 2.309125 6.451313 7.900414 7.753213 4.739067 23 C 7.344576 5.142717 5.022161 14.393507 4.310439 24 C 2.447950 6.832036 8.743937 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062909 4.057659 26 C 3.733927 7.965296 9.784198 4.820108 6.772919 27 C 2.819334 6.733106 8.828043 4.820966 5.587067 28 C 4.864441 8.861770 10.769282 3.501764 7.875886 29 C 4.200724 7.768325 9.905345 3.502154 6.878367 30 C 5.055085 8.777198 10.828794 2.586319 7.925824 31 C 6.447672 9.929317 12.006393 1.159471 9.245208 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012052 2.714610 4.196466 9.453212 2.150165 34 H 3.972550 3.295220 3.911232 11.024326 2.194048 35 H 2.725794 5.315890 7.083626 9.203217 2.808862 36 H 4.012507 5.451393 6.766107 10.956120 2.750176 37 H 3.220054 6.383766 7.831215 10.051714 3.485350 38 H 3.786858 2.023476 4.124483 9.705934 1.926969 39 H 5.190633 3.551320 4.893909 11.390046 2.707253 40 H 7.567625 5.763464 5.185403 15.006618 4.704598 41 H 7.498338 5.176998 5.595967 13.842437 4.699245 42 H 6.382258 3.221592 2.148243 13.029393 3.915001 43 H 3.348409 7.280493 8.624419 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309925 4.891406 45 H 4.094354 8.308954 9.962400 5.620154 7.047035 46 H 2.437113 6.042964 8.196217 5.637911 4.827664 47 H 5.827902 9.779879 11.618953 3.482953 8.843856 48 H 4.827374 7.962454 10.164605 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538024 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640073 8.275349 6.579053 4.716045 27 C 5.191283 5.842356 7.011919 5.292847 4.107538 28 C 7.333627 7.783395 9.376164 7.637272 5.959760 29 C 6.549449 7.112659 8.277428 6.556572 5.489252 30 C 7.510472 7.994349 9.381570 7.631569 6.287114 31 C 8.882118 9.323317 10.679012 8.929406 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328006 7.129710 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334652 6.776612 8.535245 6.906695 4.843737 46 H 4.536223 5.281616 6.177579 4.507736 3.699363 47 H 8.271502 8.665049 10.352893 8.619771 6.853693 48 H 7.009064 7.573970 8.532547 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832171 4.136893 4.805319 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885413 7.713648 1.466523 9.229005 9.082050 25 C 4.524883 4.138693 7.343680 5.119427 4.769647 26 C 9.089185 9.062413 2.503048 10.450085 10.429769 27 C 8.086098 7.495285 2.473957 9.374123 8.860151 28 C 10.280437 10.050632 3.768628 11.631390 11.428050 29 C 9.401585 8.657405 3.750136 10.671028 10.009285 30 C 10.425309 9.874094 4.258832 11.736603 11.242202 31 C 11.767860 11.088274 5.685660 13.063117 12.444251 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645748 4.234730 5.203377 35 H 4.561427 3.783864 4.042499 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161630 3.785818 37 H 4.563282 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695235 7.061129 4.014596 5.210194 43 H 7.542370 8.249844 2.210084 8.887728 9.511551 44 H 5.392709 4.652203 8.082073 5.858648 5.164941 45 H 9.207306 9.450297 2.733279 10.574894 10.795516 46 H 7.330136 6.545253 2.659115 8.569888 7.894923 47 H 11.206154 11.074277 4.641329 12.567712 12.451901 48 H 9.742660 8.743336 4.614766 10.953844 10.057227 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889513 2.532270 9.736541 0.000000 25 C 2.086654 7.655505 5.204227 8.115840 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.209999 27 C 8.126308 3.764533 9.687891 1.398626 8.015507 28 C 9.991239 4.398999 12.128454 2.417414 10.087851 29 C 9.296291 4.943703 10.913600 2.418031 9.005935 30 C 10.170425 5.203059 12.078943 2.792512 9.998639 31 C 11.424602 6.606479 13.343508 4.219359 11.110399 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654242 3.879717 34 H 2.642705 4.402555 5.188256 5.930560 4.126456 35 H 6.314927 4.844167 5.705696 4.822752 6.493040 36 H 5.973252 5.788578 4.299587 6.342466 6.424441 37 H 6.864152 4.693259 5.910817 5.330210 7.510001 38 H 3.744632 5.589152 5.043352 5.593859 3.222446 39 H 4.669768 7.182498 3.363347 7.317105 4.217483 40 H 4.587826 8.500845 2.156269 9.957269 5.816608 41 H 5.637118 9.353545 2.136792 9.739874 5.278685 42 H 1.077124 6.819317 4.894613 8.231690 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439187 44 H 3.127449 8.503145 5.729775 8.726138 1.077030 45 H 9.005000 2.721328 11.277817 2.156389 9.523209 46 H 7.544316 4.025676 8.785923 2.139168 7.330842 47 H 10.825744 5.057554 13.115259 3.397043 10.980259 48 H 9.665429 5.881907 11.063431 3.397907 9.161407 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491156 8.366734 33 H 5.700694 4.999876 6.808015 6.231144 7.041203 34 H 6.923217 6.443553 8.159207 7.755407 8.531032 35 H 6.172963 4.573596 7.098133 5.754559 6.922982 36 H 7.650980 6.267266 8.691246 7.496005 8.627382 37 H 6.514725 5.462689 7.588453 6.702693 7.674099 38 H 6.891052 5.291618 7.754821 6.369198 7.531039 39 H 8.694442 6.920969 9.574784 7.990982 9.265929 40 H 11.121558 10.208021 12.351329 11.532253 12.544071 41 H 11.112945 9.385142 12.036476 10.454513 11.740949 42 H 9.187468 8.623267 10.347437 9.848549 10.652767 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823151 8.485925 10.599470 9.368236 10.394102 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358949 3.320350 0.000000 34 H 9.900615 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971581 2.478920 4.893475 4.822192 1.768347 38 H 8.703065 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275015 4.487697 4.651914 3.447653 40 H 13.897056 4.515764 6.118435 4.701824 6.461000 41 H 12.878491 5.762691 6.552192 6.205033 5.489080 42 H 11.953101 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595139 5.162652 5.902279 44 H 11.418301 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862783 6.895515 6.658328 46 H 4.585395 5.543559 4.556091 5.982349 3.686133 47 H 2.667186 8.938091 7.672383 8.974654 8.124953 48 H 2.667297 8.013399 6.747047 8.315324 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337884 4.230136 43 H 6.830527 5.666497 6.564183 8.234039 9.338804 44 H 7.101547 8.264566 3.739657 4.574155 6.584469 45 H 7.986000 6.764705 7.383907 9.193937 11.159243 46 H 5.410232 4.809966 4.430597 5.916700 9.453756 47 H 9.686114 8.518112 8.764760 10.624363 13.251027 48 H 7.716461 7.080935 6.490675 7.973172 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551905 9.162454 2.247661 10.213645 0.000000 46 H 8.373057 8.100920 4.775005 7.773831 4.281633 47 H 13.082136 11.137041 4.691920 11.499554 2.448972 48 H 10.396493 10.303220 6.323593 9.415031 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650831138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252636299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003293 -0.000002063 2 9 0.000000408 -0.000003472 -0.000000854 3 9 0.000000155 -0.000000139 -0.000000611 4 8 -0.000000233 0.000001403 0.000000621 5 7 -0.000000585 -0.000001788 0.000002960 6 7 0.000000342 0.000000191 -0.000001427 7 7 -0.000000923 -0.000000218 0.000004028 8 7 -0.000001071 -0.000002261 0.000005143 9 7 -0.000000455 0.000005077 0.000000512 10 6 0.000000016 -0.000000317 0.000000020 11 6 0.000000488 -0.000000669 -0.000001908 12 6 -0.000000214 -0.000001868 0.000001358 13 6 0.000000073 -0.000000273 -0.000000181 14 6 0.000000675 0.000001028 -0.000003155 15 6 0.000000443 -0.000001064 -0.000001714 16 6 0.000000242 -0.000001843 -0.000000596 17 6 -0.000000120 0.000001356 0.000000096 18 6 0.000000374 -0.000000622 -0.000001319 19 6 0.000000264 -0.000001848 -0.000000760 20 6 -0.000000067 0.000001427 -0.000000027 21 6 -0.000000667 -0.000003023 0.000003685 22 6 0.000000520 -0.000002474 -0.000001674 23 6 0.000000123 -0.000000178 -0.000000478 24 6 0.000000193 0.000000585 -0.000000950 25 6 -0.000001168 -0.000000631 0.000005206 26 6 0.000000195 -0.000000103 -0.000001007 27 6 -0.000000051 0.000002448 -0.000000491 28 6 0.000000061 0.000001019 -0.000000519 29 6 -0.000000269 0.000003627 -0.000000209 30 6 -0.000000180 0.000002907 -0.000000169 31 6 -0.000000075 0.000004185 0.000000084 32 1 0.000000673 -0.000001873 -0.000002432 33 1 -0.000000288 -0.000001660 0.000001666 34 1 0.000000009 -0.000003249 0.000000784 35 1 0.000000479 0.000002234 -0.000002635 36 1 0.000000680 0.000001325 -0.000003260 37 1 0.000001005 0.000000727 -0.000004504 38 1 -0.000000528 0.000001438 0.000001916 39 1 -0.000000248 0.000002592 0.000000439 40 1 0.000000437 -0.000003098 -0.000001083 41 1 -0.000000199 0.000002700 0.000000179 42 1 -0.000000469 -0.000004335 0.000003095 43 1 0.000000585 -0.000003408 -0.000001692 44 1 -0.000001489 0.000000391 0.000006285 45 1 0.000000409 -0.000001538 -0.000001354 46 1 -0.000000052 0.000002991 -0.000000494 47 1 0.000000152 0.000000516 -0.000000667 48 1 -0.000000327 0.000005083 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000026 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 19 20 40 DE= 1.64D-11 DEPred=-5.19D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00112 0.00257 0.00356 0.00381 0.00629 Eigenvalues --- 0.00787 0.00991 0.01377 0.01441 0.01593 Eigenvalues --- 0.01744 0.01857 0.01938 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02230 Eigenvalues --- 0.02232 0.02245 0.02257 0.02268 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02460 Eigenvalues --- 0.02500 0.02537 0.02753 0.03203 0.04011 Eigenvalues --- 0.04935 0.04960 0.05156 0.05531 0.05669 Eigenvalues --- 0.05746 0.05891 0.05968 0.06322 0.06493 Eigenvalues --- 0.07719 0.08160 0.08510 0.09294 0.12459 Eigenvalues --- 0.15094 0.15316 0.15554 0.15928 0.15985 Eigenvalues --- 0.15993 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16025 0.16050 0.16069 0.16726 0.17133 Eigenvalues --- 0.17785 0.19363 0.20065 0.21929 0.22048 Eigenvalues --- 0.22579 0.22928 0.23173 0.23900 0.24036 Eigenvalues --- 0.24179 0.24490 0.24743 0.24998 0.25044 Eigenvalues --- 0.25154 0.25785 0.25920 0.26741 0.27770 Eigenvalues --- 0.28634 0.29355 0.29789 0.30383 0.31629 Eigenvalues --- 0.33174 0.33645 0.34229 0.34884 0.34970 Eigenvalues --- 0.35009 0.35069 0.35234 0.35473 0.35781 Eigenvalues --- 0.35935 0.35943 0.35972 0.36017 0.36068 Eigenvalues --- 0.36158 0.36357 0.36465 0.36502 0.36689 Eigenvalues --- 0.37312 0.41395 0.42280 0.42947 0.43334 Eigenvalues --- 0.43755 0.44631 0.45923 0.46080 0.47010 Eigenvalues --- 0.47240 0.47442 0.48064 0.48249 0.48335 Eigenvalues --- 0.48660 0.49929 0.50081 0.51001 0.52499 Eigenvalues --- 0.53411 0.53814 0.55908 0.57243 0.60805 Eigenvalues --- 0.64267 0.65722 1.28193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.41460334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11844718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92197 D31 1.23182 0.00000 0.00000 0.00000 0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 0.00000 0.00000 0.00000 0.00000 -0.82937 D35 1.22028 0.00000 0.00000 0.00000 0.00000 1.22028 D36 1.17288 0.00000 0.00000 0.00000 0.00000 1.17289 D37 -2.95651 -0.00000 0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 0.00000 0.00000 0.00000 0.00000 -0.90686 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 0.00000 0.00000 0.00000 0.00000 1.25168 D44 -0.85231 -0.00000 0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 0.00000 0.00000 1.26333 D48 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0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06201 0.00000 0.00000 0.00007 0.00007 -3.06194 D90 0.07935 0.00000 0.00000 0.00007 0.00007 0.07942 D91 0.08230 0.00000 0.00000 0.00008 0.00008 0.08238 D92 -3.05952 0.00000 0.00000 0.00008 0.00008 -3.05945 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.608662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568466 2.601305 2 9 0 -3.556834 -0.948609 1.732530 3 9 0 -6.924170 -0.956236 -1.508426 4 8 0 -0.782458 0.317848 -1.213068 5 7 0 -2.185501 1.986134 0.811752 6 7 0 1.563806 -1.043264 0.235937 7 7 0 -1.977147 2.728111 -0.296821 8 7 0 -3.799968 3.456478 0.806290 9 7 0 8.661233 0.770515 -1.745180 10 6 0 -1.503144 -0.183683 -0.114880 11 6 0 -0.863793 -1.545511 0.272746 12 6 0 -1.377430 0.813518 1.056455 13 6 0 -2.968396 -0.395098 -0.486707 14 6 0 -0.773890 -2.473154 -0.935618 15 6 0 0.492087 -1.363918 0.888212 16 6 0 -3.929418 -0.769881 0.444914 17 6 0 -3.407401 -0.218035 -1.795943 18 6 0 2.656643 -0.934464 1.064379 19 6 0 -5.260752 -0.964993 0.137155 20 6 0 -4.734533 -0.403564 -2.158101 21 6 0 -3.281047 2.423683 1.445384 22 6 0 2.397082 -1.182607 2.384959 23 6 0 -5.637962 -0.774186 -1.179991 24 6 0 3.953436 -0.572928 0.482737 25 6 0 -2.970356 3.596936 -0.251988 26 6 0 5.120810 -0.537455 1.252830 27 6 0 4.031214 -0.254580 -0.876953 28 6 0 6.331908 -0.191590 0.686064 29 6 0 5.237709 0.091946 -1.455163 30 6 0 6.396800 0.125720 -0.674838 31 6 0 7.646029 0.481626 -1.265308 32 1 0 -1.518442 -1.986324 1.025293 33 1 0 -0.334403 1.113623 1.139811 34 1 0 -1.701160 0.378232 1.996730 35 1 0 -0.098830 -2.050073 -1.675070 36 1 0 -1.754770 -2.608276 -1.388263 37 1 0 -0.394653 -3.447295 -0.632328 38 1 0 -1.022486 1.255000 -1.303311 39 1 0 -2.679149 0.066351 -2.540517 40 1 0 -5.972092 -1.251189 0.896141 41 1 0 -5.068067 -0.265332 -3.175528 42 1 0 -3.649177 1.970935 2.350755 43 1 0 3.071655 -1.160845 3.223312 44 1 0 -3.091738 4.355829 -1.006536 45 1 0 5.088290 -0.787040 2.303801 46 1 0 3.129361 -0.282397 -1.469833 47 1 0 7.228780 -0.167905 1.287708 48 1 0 5.289300 0.337223 -2.506053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521017 4.240002 6.279423 0.000000 5 N 4.941994 3.367655 6.041171 2.975165 0.000000 6 N 2.557707 5.335701 8.665802 3.075256 4.854495 7 N 5.853865 4.486863 6.286130 2.841858 1.350139 8 N 7.008955 4.507973 5.881376 4.799393 2.183677 9 N 9.329281 12.819166 15.682554 9.469496 11.210141 10 C 3.787840 2.866300 5.650339 1.406036 2.456087 11 C 2.830144 3.120854 6.344130 2.384610 3.809194 12 C 3.544505 2.883048 6.362151 2.398003 1.444952 13 C 4.969820 2.361704 4.123946 2.411269 2.822974 14 C 3.954006 4.145845 6.360432 2.804771 4.993115 15 C 1.743645 4.156815 7.804547 2.977949 4.289309 16 C 5.209070 1.352301 3.580335 3.719598 3.281986 17 C 6.196673 3.606410 3.604895 2.741758 3.626497 18 C 2.533756 6.249313 9.920271 4.310738 5.660395 19 C 6.519259 2.334273 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585657 21 C 5.786141 3.395713 5.781106 4.212464 1.339089 22 C 1.710648 5.994125 10.104228 5.030570 5.789297 23 C 7.460996 3.583894 1.339904 4.976901 4.848288 24 C 3.971890 7.622812 11.064988 5.108613 6.659098 25 C 6.973071 4.994422 6.159761 4.057461 2.083801 26 C 4.693867 8.700613 12.364524 6.454515 7.742430 27 C 4.962485 8.054163 10.995977 4.859227 6.820562 28 C 6.064792 9.972732 13.458234 7.381086 8.792299 29 C 6.276920 9.412126 12.207081 6.029267 7.989424 30 C 6.749111 10.296817 13.390808 7.201969 8.906570 31 C 8.172086 11.684894 14.642993 8.430240 10.160547 32 H 2.789243 2.394176 6.058276 3.295624 4.033732 33 H 3.239423 3.871456 7.397466 2.523896 2.072549 34 H 3.183865 2.296482 6.430144 3.339230 2.055263 35 H 4.385287 4.978228 6.914443 2.507557 5.179715 36 H 4.821287 3.967528 5.428294 3.088411 5.112161 37 H 3.909517 4.672833 7.043260 3.829354 5.900394 38 H 5.132315 4.527156 6.305673 0.971603 2.522033 39 H 6.390084 4.478773 4.486769 2.328693 3.894479 40 H 6.937038 2.573825 2.602957 5.817468 4.982535 41 H 8.298030 5.180707 2.588764 4.749504 5.410793 42 H 5.647619 2.985710 5.846981 4.863291 2.123936 43 H 2.442976 6.797377 11.061091 6.059883 6.584587 44 H 7.926629 5.987976 6.569434 4.656256 3.121360 45 H 4.423413 8.665484 12.604003 6.932159 7.926206 46 H 4.890308 7.443397 10.076162 3.965924 6.212859 47 H 6.762501 10.822977 14.448039 8.406532 9.669287 48 H 7.097242 9.893080 12.322221 6.207933 8.342624 6 7 8 9 10 6 N 0.000000 7 N 5.200524 0.000000 8 N 7.024462 2.251677 0.000000 9 N 7.588681 10.913526 13.000228 0.000000 10 C 3.204393 2.955727 4.401673 10.338420 0.000000 11 C 2.479283 4.452843 5.824577 10.008103 1.553577 12 C 3.573761 2.420059 3.593955 10.422369 1.543451 13 C 4.634997 3.282234 4.147046 11.755454 1.526406 14 C 2.980260 5.376713 6.881274 10.009912 2.539114 15 C 1.294938 4.924035 6.454817 8.844518 2.525885 16 C 5.503992 4.074000 4.243755 12.872212 2.558086 17 C 5.433456 3.601773 4.519709 12.109160 2.540345 18 C 1.375662 6.061298 7.812478 6.845121 4.388411 19 C 6.825722 4.960787 4.704363 14.155453 3.846243 20 C 6.768287 4.568908 4.955900 13.453457 3.829487 21 C 6.079070 2.197296 1.320752 12.471196 3.520472 22 C 2.309125 6.451321 7.900426 7.753213 4.739072 23 C 7.344571 5.142727 5.022156 14.393489 4.310438 24 C 2.447949 6.832012 8.743916 5.378830 5.502992 25 C 6.506009 1.320352 1.352013 12.062841 4.057658 26 C 3.733924 7.965321 9.784231 4.820108 6.772928 27 C 2.819334 6.733008 8.827948 4.820966 5.587029 28 C 4.864438 8.861778 10.769297 3.501764 7.875888 29 C 4.200724 7.768222 9.905244 3.502154 6.878330 30 C 5.055083 8.777148 10.828748 2.586320 7.925806 31 C 6.447671 9.929259 12.006336 1.159471 9.245187 32 H 3.318539 4.917753 5.905711 10.904195 2.133013 33 H 3.012034 2.714607 4.196468 9.453167 2.150164 34 H 3.972537 3.295220 3.911233 11.024290 2.194049 35 H 2.725798 5.315890 7.083621 9.203224 2.808862 36 H 4.012510 5.451396 6.766102 10.956128 2.750176 37 H 3.220064 6.383768 7.831211 10.051738 3.485350 38 H 3.786847 2.023476 4.124479 9.705894 1.926969 39 H 5.190628 3.551330 4.893906 11.390025 2.707254 40 H 7.567620 5.763469 5.185396 15.006601 4.704597 41 H 7.498334 5.177010 5.595964 13.842418 4.699245 42 H 6.382244 3.221592 2.148243 13.029347 3.914995 43 H 3.348409 7.280502 8.624434 7.723952 5.746926 44 H 7.236576 2.096538 2.144005 12.309850 4.891405 45 H 4.094349 8.309027 9.962486 5.620155 7.047060 46 H 2.437115 6.042809 8.196067 5.637912 4.827602 47 H 5.827899 9.779915 11.619002 3.482953 8.843868 48 H 4.827375 7.962305 10.164455 3.483763 7.219857 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483202 17 C 3.537176 3.649803 1.392184 3.572268 4.870703 18 C 3.659717 4.396504 5.859851 4.258651 2.213768 19 C 4.437188 4.369028 2.443129 4.853589 5.815358 20 C 4.711230 4.804664 2.431639 4.632964 6.125346 21 C 4.792985 2.523421 3.431654 5.994499 5.375212 22 C 3.902108 4.471731 6.136366 4.769361 2.429430 23 C 5.049562 5.067014 2.784050 5.158043 6.496365 24 C 4.918913 5.538007 6.991653 5.288686 3.573655 25 C 5.581910 3.463647 3.998929 6.491364 6.156187 26 C 6.147537 6.640092 8.275356 6.579037 4.716043 27 C 5.191281 5.842288 7.011888 5.292876 4.107537 28 C 7.333624 7.783401 9.376165 7.637261 5.959759 29 C 6.549447 7.112592 8.277396 6.556599 5.489251 30 C 7.510469 7.994317 9.381554 7.631576 6.287113 31 C 8.882115 9.323280 10.678993 8.929415 7.695620 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623852 34 H 2.715528 1.085537 2.893334 4.193911 3.012346 35 H 2.152612 4.158871 3.519313 1.086965 2.718531 36 H 2.163852 4.222287 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754481 3.735698 39 H 3.715921 3.897556 2.124791 3.557358 4.884526 40 H 5.154607 5.039805 3.415750 5.645338 6.465167 41 H 5.586177 5.717901 3.413973 5.322746 6.973965 42 H 4.943873 2.859310 3.756695 6.230365 5.514557 43 H 4.933717 5.328014 7.129714 5.814385 3.485412 44 H 6.436313 4.443281 4.780872 7.211966 7.010662 45 H 6.334647 6.776666 8.535265 6.906661 4.843734 46 H 4.536223 5.281508 6.177530 4.507790 3.699362 47 H 8.271499 8.665075 10.352902 8.619750 6.853691 48 H 7.009063 7.573877 8.532502 6.864893 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742948 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408838 4.183401 6.832165 4.136885 4.805314 22 C 6.630137 7.218197 1.368531 7.983884 8.491539 23 C 2.357850 2.379938 8.594380 1.383318 1.382116 24 C 7.885405 7.713641 1.466522 9.228998 9.082043 25 C 4.524883 4.138697 7.343672 5.119428 4.769652 26 C 9.089190 9.062419 2.503048 10.450089 10.429773 27 C 8.086070 7.495257 2.473956 9.374099 8.860127 28 C 10.280437 10.050632 3.768628 11.631389 11.428049 29 C 9.401556 8.657375 3.750135 10.671002 10.009259 30 C 10.425293 9.874078 4.258831 11.736589 11.242188 31 C 11.767842 11.088256 5.685660 13.063101 12.444234 32 H 2.762133 3.828105 4.305726 3.979547 4.793993 33 H 4.117596 4.453682 3.625839 5.440117 5.704316 34 H 2.948123 4.201328 4.645740 4.234733 5.203380 35 H 4.561429 3.783863 4.042499 5.577365 4.943082 36 H 3.386639 2.934390 5.317674 4.161633 3.785815 37 H 4.563284 4.567140 4.301574 5.516597 5.516053 38 H 3.950530 2.846110 4.892412 4.996620 4.154611 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636185 1.078875 3.402706 41 H 3.828666 2.159468 8.837176 3.391242 1.079588 42 H 3.350050 4.695226 7.061124 4.014582 5.210184 43 H 7.542372 8.249847 2.210084 8.887729 9.511553 44 H 5.392709 4.652208 8.082065 5.858651 5.164949 45 H 9.207324 9.450314 2.733278 10.574909 10.795530 46 H 7.330093 6.545208 2.659113 8.569851 7.894886 47 H 11.206162 11.074285 4.641329 12.567718 12.451907 48 H 9.742620 8.743293 4.614765 10.953808 10.057189 21 22 23 24 25 21 C 0.000000 22 C 6.791854 0.000000 23 C 4.761723 8.799864 0.000000 24 C 7.889494 2.532270 9.736534 0.000000 25 C 2.086654 7.655515 5.204231 8.115816 0.000000 26 C 8.910478 3.019376 11.032943 1.398951 9.210029 27 C 8.126223 3.764530 9.687868 1.398626 8.015406 28 C 9.991252 4.399001 12.128453 2.417414 10.087863 29 C 9.296202 4.943701 10.913575 2.418030 9.005827 30 C 10.170384 5.203059 12.078929 2.792511 9.998588 31 C 11.424554 6.606479 13.343491 4.219359 11.110338 32 H 4.767748 4.222083 4.827318 5.677456 5.908663 33 H 3.239189 3.779428 6.088763 4.654220 3.879716 34 H 2.642706 4.402559 5.188259 5.930542 4.126457 35 H 6.314922 4.844162 5.705697 4.822753 6.493038 36 H 5.973248 5.788575 4.299586 6.342468 6.424439 37 H 6.864149 4.693252 5.910815 5.330219 7.509999 38 H 3.744629 5.589159 5.043355 5.593843 3.222443 39 H 4.669765 7.182502 3.363348 7.317098 4.217487 40 H 4.587819 8.500845 2.156269 9.957261 5.816609 41 H 5.637115 9.353547 2.136792 9.739868 5.278692 42 H 1.077124 6.819328 4.894601 8.231673 3.143079 43 H 7.507776 1.076271 9.767088 2.938355 8.439199 44 H 3.127449 8.503155 5.729781 8.726113 1.077030 45 H 9.005078 2.721334 11.277830 2.156388 9.523291 46 H 7.544183 4.025671 8.785887 2.139168 7.330683 47 H 10.825787 5.057557 13.115265 3.397043 10.980304 48 H 9.665300 5.881904 11.063396 3.397907 9.161247 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116875 8.060034 7.491158 8.366734 33 H 5.700718 4.999793 6.808023 6.231063 7.041165 34 H 6.923232 6.443494 8.159211 7.755348 8.531002 35 H 6.172945 4.573625 7.098120 5.754585 6.922987 36 H 7.650965 6.267290 8.691235 7.496028 8.627387 37 H 6.514700 5.462744 7.588438 6.702745 7.674118 38 H 6.891069 5.291549 7.754827 6.369128 7.531006 39 H 8.694448 6.920940 9.574785 7.990951 9.265913 40 H 11.121561 10.207998 12.351328 11.532228 12.544057 41 H 11.112948 9.385119 12.036476 10.454488 11.740935 42 H 9.187498 8.623191 10.347452 9.848469 10.652731 43 H 2.910403 4.307463 4.243386 5.305600 5.282746 44 H 9.823182 8.485818 10.599482 9.368119 10.394047 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358907 3.320352 0.000000 34 H 9.900582 2.562850 1.772888 0.000000 35 H 8.158446 3.051447 4.241229 4.684682 0.000000 36 H 9.896344 2.503583 4.718170 4.514452 1.770872 37 H 8.971603 2.478920 4.893473 4.822194 1.768347 38 H 8.703028 4.021760 2.542103 3.481320 3.451790 39 H 10.411912 4.275011 4.487698 4.651918 3.447651 40 H 13.897041 4.515762 6.118435 4.701826 6.461003 41 H 12.878475 5.762686 6.552193 6.205036 5.489079 42 H 11.953059 4.685806 3.631679 2.541024 6.706768 43 H 6.615913 5.155744 4.595151 5.162657 5.902275 44 H 11.418233 6.842989 4.766718 5.174416 7.102114 45 H 4.570567 6.835333 5.862849 6.895563 6.658294 46 H 4.585396 5.543563 4.555961 5.982259 3.686193 47 H 2.667186 8.938088 7.672414 8.974676 8.124930 48 H 2.667297 8.013403 6.746937 8.315243 5.951609 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055453 4.604977 2.384974 0.000000 40 H 4.984575 6.186026 5.968013 4.938623 0.000000 41 H 4.434144 6.199480 4.709919 2.494029 4.285751 42 H 6.207914 6.989129 4.556782 5.337878 4.230121 43 H 6.830524 5.666489 6.564191 8.234044 9.338804 44 H 7.101546 8.264565 3.739655 4.574161 6.584472 45 H 7.985969 6.764649 7.383953 9.193955 11.159256 46 H 5.410277 4.810059 4.430480 5.916653 9.453721 47 H 9.686094 8.518079 8.764783 10.624371 13.251033 48 H 7.716498 7.081013 6.490573 7.973126 11.870843 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392409 7.465854 0.000000 44 H 5.474078 4.155702 9.290463 0.000000 45 H 11.551918 9.162530 2.247675 10.213731 0.000000 46 H 8.373023 8.100800 4.774998 7.773664 4.281633 47 H 13.082141 11.137085 4.691927 11.499601 2.448974 48 H 10.396456 10.303104 6.323588 9.414857 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621047 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7660292072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7262097129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2252 2033. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003299 -0.000002090 2 9 0.000000335 -0.000003463 -0.000000909 3 9 0.000000162 -0.000000137 -0.000000601 4 8 -0.000000255 0.000001379 0.000000611 5 7 -0.000000655 -0.000001833 0.000002969 6 7 0.000000325 0.000000241 -0.000001336 7 7 -0.000000909 -0.000000260 0.000003911 8 7 -0.000001011 -0.000002291 0.000005156 9 7 -0.000000405 0.000005085 0.000000474 10 6 0.000000099 -0.000000387 -0.000000032 11 6 0.000000429 -0.000000505 -0.000001755 12 6 -0.000000111 -0.000001817 0.000001432 13 6 0.000000006 -0.000000250 -0.000000251 14 6 0.000000708 0.000000949 -0.000003203 15 6 0.000000598 -0.000001080 -0.000001798 16 6 0.000000203 -0.000001874 -0.000000473 17 6 -0.000000076 0.000001376 0.000000157 18 6 0.000000231 -0.000000652 -0.000001407 19 6 0.000000356 -0.000001842 -0.000000707 20 6 -0.000000094 0.000001425 -0.000000030 21 6 -0.000000603 -0.000003035 0.000003687 22 6 0.000000556 -0.000002512 -0.000001602 23 6 0.000000100 -0.000000168 -0.000000556 24 6 0.000000231 0.000000598 -0.000000932 25 6 -0.000001268 -0.000000564 0.000005307 26 6 0.000000284 -0.000000071 -0.000001008 27 6 -0.000000008 0.000002473 -0.000000676 28 6 0.000000060 0.000001073 -0.000000572 29 6 -0.000000158 0.000003571 -0.000000096 30 6 -0.000000120 0.000002949 -0.000000301 31 6 -0.000000358 0.000004096 0.000000247 32 1 0.000000727 -0.000001868 -0.000002453 33 1 -0.000000290 -0.000001648 0.000001726 34 1 -0.000000029 -0.000003313 0.000000697 35 1 0.000000480 0.000002232 -0.000002644 36 1 0.000000687 0.000001331 -0.000003252 37 1 0.000000996 0.000000736 -0.000004513 38 1 -0.000000557 0.000001441 0.000001930 39 1 -0.000000238 0.000002605 0.000000443 40 1 0.000000430 -0.000003108 -0.000001084 41 1 -0.000000217 0.000002708 0.000000172 42 1 -0.000000487 -0.000004320 0.000003062 43 1 0.000000608 -0.000003379 -0.000001667 44 1 -0.000001461 0.000000377 0.000006277 45 1 0.000000402 -0.000001499 -0.000001330 46 1 -0.000000054 0.000002943 -0.000000476 47 1 0.000000124 0.000000552 -0.000000662 48 1 -0.000000335 0.000005035 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 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 19 20 41 DE= 4.68D-11 DEPred=-1.61D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00136 0.00239 0.00331 0.00369 0.00625 Eigenvalues --- 0.00796 0.00988 0.01383 0.01444 0.01593 Eigenvalues --- 0.01740 0.01858 0.01938 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02199 0.02224 0.02232 Eigenvalues --- 0.02232 0.02245 0.02257 0.02269 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02460 Eigenvalues --- 0.02500 0.02537 0.02752 0.03211 0.04030 Eigenvalues --- 0.04937 0.04966 0.05173 0.05524 0.05670 Eigenvalues --- 0.05747 0.05877 0.05959 0.06291 0.06530 Eigenvalues --- 0.07731 0.08195 0.08482 0.09309 0.12379 Eigenvalues --- 0.15162 0.15317 0.15539 0.15909 0.15987 Eigenvalues --- 0.15993 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16024 0.16052 0.16068 0.16677 0.17156 Eigenvalues --- 0.17830 0.19412 0.20110 0.21886 0.22049 Eigenvalues --- 0.22593 0.23017 0.23156 0.23942 0.24057 Eigenvalues --- 0.24154 0.24489 0.24745 0.24999 0.25041 Eigenvalues --- 0.25157 0.25828 0.25920 0.26784 0.27848 Eigenvalues --- 0.28660 0.29319 0.29817 0.30352 0.31779 Eigenvalues --- 0.33167 0.33676 0.34261 0.34816 0.34966 Eigenvalues --- 0.35003 0.35060 0.35245 0.35461 0.35772 Eigenvalues --- 0.35931 0.35938 0.35965 0.36016 0.36067 Eigenvalues --- 0.36157 0.36356 0.36474 0.36506 0.36695 Eigenvalues --- 0.37138 0.41374 0.42278 0.42951 0.43302 Eigenvalues --- 0.43703 0.44674 0.46002 0.46102 0.46992 Eigenvalues --- 0.47223 0.47451 0.48066 0.48251 0.48337 Eigenvalues --- 0.48651 0.49895 0.50115 0.50788 0.52543 Eigenvalues --- 0.53422 0.53822 0.55884 0.57259 0.60956 Eigenvalues --- 0.64419 0.65738 1.28178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.97214669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38449 0.61551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 -0.00000 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2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88623 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13858 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000032 0.000004 NO Predicted change in Energy=-2.633292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568457 2.601298 2 9 0 -3.556836 -0.948625 1.732523 3 9 0 -6.924170 -0.956233 -1.508435 4 8 0 -0.782461 0.317862 -1.213064 5 7 0 -2.185512 1.986129 0.811767 6 7 0 1.563810 -1.043261 0.235930 7 7 0 -1.977164 2.728112 -0.296803 8 7 0 -3.799978 3.456475 0.806323 9 7 0 8.661248 0.770483 -1.745182 10 6 0 -1.503146 -0.183678 -0.114880 11 6 0 -0.863790 -1.545507 0.272737 12 6 0 -1.377437 0.813515 1.056462 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773885 -2.473142 -0.935632 15 6 0 0.492089 -1.363913 0.888204 16 6 0 -3.929419 -0.769887 0.444908 17 6 0 -3.407402 -0.218022 -1.795944 18 6 0 2.656644 -0.934458 1.064374 19 6 0 -5.260753 -0.964999 0.137147 20 6 0 -4.734533 -0.403551 -2.158104 21 6 0 -3.281053 2.423676 1.445408 22 6 0 2.397081 -1.182597 2.384954 23 6 0 -5.637962 -0.774183 -1.179998 24 6 0 3.953440 -0.572926 0.482734 25 6 0 -2.970372 3.596937 -0.251960 26 6 0 5.120803 -0.537400 1.252841 27 6 0 4.031232 -0.254639 -0.876971 28 6 0 6.331903 -0.191543 0.686075 29 6 0 5.237730 0.091877 -1.455179 30 6 0 6.396810 0.125704 -0.674841 31 6 0 7.646042 0.481601 -1.265310 32 1 0 -1.518438 -1.986327 1.025282 33 1 0 -0.334411 1.113622 1.139823 34 1 0 -1.701167 0.378220 1.996732 35 1 0 -0.098827 -2.050055 -1.675083 36 1 0 -1.754765 -2.608264 -1.388277 37 1 0 -0.394646 -3.447284 -0.632348 38 1 0 -1.022493 1.255014 -1.303302 39 1 0 -2.679150 0.066371 -2.540515 40 1 0 -5.972093 -1.251203 0.896129 41 1 0 -5.068067 -0.265312 -3.175530 42 1 0 -3.649178 1.970923 2.350779 43 1 0 3.071653 -1.160835 3.223308 44 1 0 -3.091759 4.355834 -1.006503 45 1 0 5.088272 -0.786934 2.303823 46 1 0 3.129387 -0.282496 -1.469861 47 1 0 7.228767 -0.167816 1.287731 48 1 0 5.289331 0.337107 -2.506080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521010 4.240003 6.279422 0.000000 5 N 4.941981 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665805 3.075260 4.854503 7 N 5.853854 4.486861 6.286120 2.841858 1.350139 8 N 7.008941 4.507978 5.881383 4.799398 2.183677 9 N 9.329282 12.819178 15.682565 9.469512 11.210173 10 C 3.787834 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209067 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249317 9.920273 4.310739 5.660399 19 C 6.519257 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585654 21 C 5.786127 3.395718 5.781113 4.212469 1.339089 22 C 1.710648 5.994125 10.104228 5.030566 5.789291 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622819 11.064993 5.108619 6.659110 25 C 6.973059 4.994422 6.159757 4.057464 2.083800 26 C 4.693866 8.700610 12.364523 6.454509 7.742414 27 C 4.962487 8.054182 10.995990 4.859254 6.820614 28 C 6.064791 9.972732 13.458235 7.381084 8.792293 29 C 6.276921 9.412145 12.207095 6.029294 7.989477 30 C 6.749111 10.296827 13.390816 7.201982 8.906595 31 C 8.172086 11.684905 14.643003 8.430255 10.160575 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183854 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978228 6.914443 2.507558 5.179716 36 H 4.821290 3.967525 5.428295 3.088412 5.112161 37 H 3.909524 4.672832 7.043263 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937038 2.573825 2.602957 5.817468 4.982533 41 H 8.298028 5.180707 2.588764 4.749503 5.410790 42 H 5.647605 2.985721 5.846995 4.863297 2.123937 43 H 2.442976 6.797377 11.061090 6.059879 6.584580 44 H 7.926617 5.987975 6.569426 4.656258 3.121360 45 H 4.423412 8.665473 12.603997 6.932141 7.926162 46 H 4.890311 7.443425 10.076181 3.965972 6.212941 47 H 6.762500 10.822972 14.448036 8.406523 9.669264 48 H 7.097244 9.893105 12.322241 6.207972 8.342701 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588682 10.913566 13.000264 0.000000 10 C 3.204398 2.955725 4.401677 10.338433 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422392 1.543450 13 C 4.635000 3.282229 4.147052 11.755466 1.526407 14 C 2.980258 5.376712 6.881279 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503996 4.073995 4.243761 12.872223 2.558087 17 C 5.433459 3.601765 4.519717 12.109171 2.540344 18 C 1.375662 6.061304 7.812480 6.845121 4.388413 19 C 6.825726 4.960780 4.704370 14.155464 3.846244 20 C 6.768290 4.568899 4.955908 13.453468 3.829488 21 C 6.079078 2.197296 1.320752 12.471226 3.520476 22 C 2.309125 6.451317 7.900417 7.753214 4.739069 23 C 7.344575 5.142718 5.022163 14.393500 4.310439 24 C 2.447950 6.832027 8.743927 5.378830 5.502997 25 C 6.506019 1.320352 1.352012 12.062883 4.057659 26 C 3.733926 7.965306 9.784208 4.820108 6.772922 27 C 2.819334 6.733069 8.828005 4.820966 5.587052 28 C 4.864439 8.861774 10.769285 3.501764 7.875886 29 C 4.200723 7.768286 9.905305 3.502154 6.878353 30 C 5.055084 8.777180 10.828774 2.586319 7.925817 31 C 6.447672 9.929295 12.006369 1.159471 9.245199 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012044 2.714610 4.196466 9.453194 2.150165 34 H 3.972544 3.295220 3.911232 11.024311 2.194048 35 H 2.725796 5.315890 7.083626 9.203220 2.808862 36 H 4.012508 5.451393 6.766108 10.956124 2.750176 37 H 3.220059 6.383766 7.831216 10.051724 3.485350 38 H 3.786854 2.023476 4.124484 9.705920 1.926969 39 H 5.190630 3.551323 4.893913 11.390038 2.707253 40 H 7.567624 5.763462 5.185401 15.006612 4.704598 41 H 7.498337 5.177000 5.595972 13.842429 4.699245 42 H 6.382251 3.221592 2.148243 13.029372 3.915001 43 H 3.348409 7.280498 8.624423 7.723953 5.746922 44 H 7.236586 2.096538 2.144005 12.309896 4.891406 45 H 4.094352 8.308983 9.962430 5.620155 7.047044 46 H 2.437113 6.042905 8.196159 5.637911 4.827639 47 H 5.827901 9.779894 11.618969 3.482954 8.843860 48 H 4.827374 7.962397 10.164546 3.483763 7.219889 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375213 22 C 3.902108 4.471726 6.136364 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538017 6.991658 5.288685 3.573655 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640079 8.275352 6.579047 4.716044 27 C 5.191282 5.842329 7.011907 5.292858 4.107537 28 C 7.333626 7.783396 9.376164 7.637268 5.959760 29 C 6.549448 7.112632 8.277415 6.556582 5.489251 30 C 7.510471 7.994336 9.381564 7.631572 6.287114 31 C 8.882117 9.323302 10.679004 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756706 6.230371 5.514558 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334650 6.776632 8.535253 6.906683 4.843736 46 H 4.536222 5.281573 6.177560 4.507757 3.699362 47 H 8.271501 8.665059 10.352896 8.619763 6.853692 48 H 7.009063 7.573933 8.532530 6.864867 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183408 6.832167 4.136892 4.805322 22 C 6.630137 7.218195 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885410 7.713645 1.466523 9.229003 9.082047 25 C 4.524882 4.138696 7.343677 5.119425 4.769650 26 C 9.089187 9.062415 2.503048 10.450087 10.429770 27 C 8.086087 7.495273 2.473957 9.374114 8.860142 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401574 8.657393 3.750135 10.671018 10.009275 30 C 10.425303 9.874087 4.258832 11.736598 11.242196 31 C 11.767853 11.088267 5.685660 13.063111 12.444244 32 H 2.762135 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561429 3.783863 4.042500 5.577365 4.943082 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695237 7.061124 4.014597 5.210197 43 H 7.542371 8.249845 2.210084 8.887729 9.511552 44 H 5.392707 4.652205 8.082070 5.858646 5.164943 45 H 9.207313 9.450304 2.733278 10.574900 10.795522 46 H 7.330119 6.545235 2.659114 8.569874 7.894908 47 H 11.206157 11.074280 4.641329 12.567714 12.451904 48 H 9.742645 8.743319 4.614765 10.953830 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761731 8.799864 0.000000 24 C 7.889503 2.532270 9.736538 0.000000 25 C 2.086654 7.655509 5.204228 8.115831 0.000000 26 C 8.910457 3.019374 11.032941 1.398951 9.210010 27 C 8.126274 3.764532 9.687882 1.398626 8.015468 28 C 9.991241 4.399000 12.128453 2.417414 10.087855 29 C 9.296255 4.943702 10.913591 2.418030 9.005893 30 C 10.170407 5.203059 12.078937 2.792512 9.998619 31 C 11.424581 6.606479 13.343501 4.219359 11.110375 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779421 6.088763 4.654232 3.879717 34 H 2.642705 4.402556 5.188256 5.930552 4.126456 35 H 6.314927 4.844165 5.705697 4.822753 6.493041 36 H 5.973253 5.788577 4.299588 6.342467 6.424441 37 H 6.864153 4.693256 5.910817 5.330214 7.510001 38 H 3.744632 5.589156 5.043351 5.593854 3.222446 39 H 4.669771 7.182499 3.363347 7.317102 4.217487 40 H 4.587825 8.500846 2.156269 9.957266 5.816606 41 H 5.637122 9.353546 2.136792 9.739872 5.278689 42 H 1.077124 6.819318 4.894615 8.231680 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439191 44 H 3.127449 8.503150 5.729775 8.726129 1.077030 45 H 9.005027 2.721331 11.277823 2.156389 9.523240 46 H 7.544264 4.025674 8.785909 2.139168 7.330781 47 H 10.825757 5.057555 13.115262 3.397043 10.980276 48 H 9.665377 5.881906 11.063417 3.397907 9.161345 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700702 4.999843 6.808017 6.231112 7.041188 34 H 6.923223 6.443530 8.159208 7.755384 8.531020 35 H 6.172957 4.573607 7.098128 5.754569 6.922984 36 H 7.650975 6.267276 8.691242 7.496014 8.627384 37 H 6.514716 5.462711 7.588448 6.702713 7.674107 38 H 6.891059 5.291592 7.754824 6.369171 7.531027 39 H 8.694444 6.920957 9.574784 7.990969 9.265922 40 H 11.121560 10.208013 12.351329 11.532243 12.544065 41 H 11.112946 9.385133 12.036476 10.454503 11.740943 42 H 9.187476 8.623235 10.347438 9.848515 10.652750 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823163 8.485884 10.599475 9.368191 10.394081 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358932 3.320350 0.000000 34 H 9.900602 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971590 2.478920 4.893474 4.822192 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411923 4.275013 4.487698 4.651915 3.447652 40 H 13.897051 4.515765 6.118435 4.701824 6.461002 41 H 12.878485 5.762689 6.552193 6.205034 5.489080 42 H 11.953082 4.685811 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595143 5.162654 5.902278 44 H 11.418276 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835337 5.862807 6.895533 6.658315 46 H 4.585395 5.543560 4.556040 5.982313 3.686156 47 H 2.667186 8.938090 7.672394 8.974662 8.124944 48 H 2.667297 8.013400 6.747004 8.315292 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207922 6.989134 4.556786 5.337887 4.230135 43 H 6.830525 5.666494 6.564187 8.234041 9.338804 44 H 7.101547 8.264567 3.739657 4.574160 6.584467 45 H 7.985988 6.764684 7.383926 9.193943 11.159248 46 H 5.410250 4.810002 4.430552 5.916681 9.453743 47 H 9.686106 8.518100 8.764770 10.624365 13.251029 48 H 7.716475 7.080966 6.490636 7.973153 11.870865 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392407 7.465841 0.000000 44 H 5.474072 4.155702 9.290456 0.000000 45 H 11.551910 9.162479 2.247667 10.213678 0.000000 46 H 8.373043 8.100873 4.775002 7.773768 4.281633 47 H 13.082138 11.137053 4.691923 11.499572 2.448973 48 H 10.396478 10.303173 6.323591 9.414965 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654024930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255830082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2399 765. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 -0.000003272 -0.000002095 2 9 0.000000401 -0.000003475 -0.000000882 3 9 0.000000117 -0.000000146 -0.000000621 4 8 -0.000000251 0.000001437 0.000000623 5 7 -0.000000416 -0.000001718 0.000002714 6 7 0.000000400 0.000000195 -0.000001525 7 7 -0.000001094 -0.000000313 0.000004262 8 7 -0.000001245 -0.000002082 0.000005016 9 7 -0.000000302 0.000005129 0.000000443 10 6 -0.000000038 -0.000000290 0.000000037 11 6 0.000000466 -0.000000635 -0.000001923 12 6 -0.000000281 -0.000001756 0.000001372 13 6 0.000000024 -0.000000303 -0.000000206 14 6 0.000000662 0.000001002 -0.000003155 15 6 0.000000299 -0.000001115 -0.000001624 16 6 0.000000311 -0.000001828 -0.000000624 17 6 -0.000000076 0.000001348 0.000000168 18 6 0.000000452 -0.000000612 -0.000001111 19 6 0.000000279 -0.000001851 -0.000000735 20 6 -0.000000051 0.000001434 -0.000000045 21 6 -0.000000508 -0.000003202 0.000003739 22 6 0.000000502 -0.000002491 -0.000001737 23 6 0.000000137 -0.000000175 -0.000000472 24 6 0.000000147 0.000000572 -0.000000951 25 6 -0.000000983 -0.000000683 0.000005180 26 6 0.000000303 -0.000000093 -0.000001032 27 6 0.000000011 0.000002486 -0.000000555 28 6 0.000000110 0.000001082 -0.000000810 29 6 -0.000000020 0.000003657 -0.000000082 30 6 0.000000009 0.000002952 -0.000000208 31 6 -0.000000687 0.000004003 0.000000361 32 1 0.000000682 -0.000001871 -0.000002439 33 1 -0.000000310 -0.000001673 0.000001670 34 1 0.000000020 -0.000003256 0.000000783 35 1 0.000000495 0.000002244 -0.000002650 36 1 0.000000684 0.000001327 -0.000003260 37 1 0.000001010 0.000000720 -0.000004504 38 1 -0.000000509 0.000001416 0.000001915 39 1 -0.000000268 0.000002586 0.000000441 40 1 0.000000426 -0.000003099 -0.000001083 41 1 -0.000000204 0.000002700 0.000000174 42 1 -0.000000524 -0.000004363 0.000003183 43 1 0.000000561 -0.000003408 -0.000001724 44 1 -0.000001512 0.000000404 0.000006293 45 1 0.000000395 -0.000001558 -0.000001330 46 1 -0.000000084 0.000003000 -0.000000506 47 1 0.000000075 0.000000494 -0.000000684 48 1 -0.000000363 0.000005079 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001871 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 0.000000059 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 19 20 42 DE= -1.96D-11 DEPred=-2.63D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00081 0.00253 0.00351 0.00459 0.00631 Eigenvalues --- 0.00795 0.00997 0.01377 0.01460 0.01593 Eigenvalues --- 0.01753 0.01858 0.01939 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02231 Eigenvalues --- 0.02234 0.02244 0.02257 0.02272 0.02285 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02461 Eigenvalues --- 0.02506 0.02537 0.02766 0.03212 0.04016 Eigenvalues --- 0.04948 0.04958 0.05152 0.05533 0.05669 Eigenvalues --- 0.05748 0.05898 0.05986 0.06327 0.06505 Eigenvalues --- 0.07705 0.08184 0.08525 0.09301 0.12549 Eigenvalues --- 0.15068 0.15311 0.15572 0.15922 0.15987 Eigenvalues --- 0.15992 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16026 0.16054 0.16070 0.16799 0.17141 Eigenvalues --- 0.17783 0.19352 0.20223 0.21954 0.22047 Eigenvalues --- 0.22584 0.22941 0.23172 0.23899 0.24013 Eigenvalues --- 0.24202 0.24480 0.24742 0.25005 0.25045 Eigenvalues --- 0.25150 0.25805 0.25917 0.26776 0.27783 Eigenvalues --- 0.28706 0.29384 0.29803 0.30475 0.31637 Eigenvalues --- 0.33183 0.33696 0.34217 0.34896 0.34965 Eigenvalues --- 0.35007 0.35067 0.35255 0.35483 0.35783 Eigenvalues --- 0.35935 0.35952 0.35980 0.36017 0.36069 Eigenvalues --- 0.36162 0.36355 0.36467 0.36506 0.36690 Eigenvalues --- 0.37403 0.41529 0.42312 0.42947 0.43251 Eigenvalues --- 0.43719 0.44603 0.45963 0.46088 0.47075 Eigenvalues --- 0.47238 0.47445 0.48066 0.48211 0.48341 Eigenvalues --- 0.48657 0.49900 0.50114 0.51226 0.52693 Eigenvalues --- 0.53423 0.53822 0.56002 0.57243 0.60799 Eigenvalues --- 0.64414 0.65736 1.28186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.31734590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51188 0.48812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 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-3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.664063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568460 2.601302 2 9 0 -3.556837 -0.948618 1.732526 3 9 0 -6.924169 -0.956234 -1.508434 4 8 0 -0.782459 0.317855 -1.213064 5 7 0 -2.185508 1.986131 0.811761 6 7 0 1.563808 -1.043261 0.235934 7 7 0 -1.977158 2.728111 -0.296812 8 7 0 -3.799974 3.456477 0.806308 9 7 0 8.661240 0.770496 -1.745184 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545509 0.272743 12 6 0 -1.377435 0.813516 1.056460 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473148 -0.935624 15 6 0 0.492089 -1.363915 0.888209 16 6 0 -3.929419 -0.769885 0.444910 17 6 0 -3.407400 -0.218028 -1.795944 18 6 0 2.656644 -0.934460 1.064378 19 6 0 -5.260753 -0.964997 0.137148 20 6 0 -4.734531 -0.403557 -2.158104 21 6 0 -3.281051 2.423680 1.445397 22 6 0 2.397082 -1.182600 2.384957 23 6 0 -5.637961 -0.774184 -1.179997 24 6 0 3.953438 -0.572926 0.482736 25 6 0 -2.970365 3.596937 -0.251973 26 6 0 5.120807 -0.537428 1.252835 27 6 0 4.031222 -0.254609 -0.876962 28 6 0 6.331906 -0.191568 0.686068 29 6 0 5.237719 0.091911 -1.455172 30 6 0 6.396805 0.125711 -0.674841 31 6 0 7.646035 0.481611 -1.265311 32 1 0 -1.518439 -1.986325 1.025289 33 1 0 -0.334409 1.113623 1.139821 34 1 0 -1.701167 0.378225 1.996731 35 1 0 -0.098828 -2.050064 -1.675075 36 1 0 -1.754767 -2.608271 -1.388268 37 1 0 -0.394648 -3.447289 -0.632336 38 1 0 -1.022490 1.255008 -1.303305 39 1 0 -2.679148 0.066362 -2.540516 40 1 0 -5.972094 -1.251197 0.896132 41 1 0 -5.068064 -0.265320 -3.175531 42 1 0 -3.649178 1.970930 2.350768 43 1 0 3.071655 -1.160837 3.223310 44 1 0 -3.091749 4.355831 -1.006519 45 1 0 5.088283 -0.786988 2.303811 46 1 0 3.129373 -0.282445 -1.469846 47 1 0 7.228775 -0.167862 1.287717 48 1 0 5.289314 0.337165 -2.506067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941987 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665804 3.075257 4.854500 7 N 5.853859 4.486862 6.286123 2.841857 1.350139 8 N 7.008947 4.507977 5.881381 4.799396 2.183677 9 N 9.329282 12.819174 15.682558 9.469503 11.210160 10 C 3.787837 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544499 2.883049 6.362150 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209070 1.352301 3.580335 3.719599 3.281986 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249317 9.920273 4.310739 5.660398 19 C 6.519260 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786134 3.395717 5.781111 4.212467 1.339089 22 C 1.710648 5.994127 10.104230 5.030567 5.789295 23 C 7.460997 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064991 5.108616 6.659106 25 C 6.973064 4.994422 6.159758 4.057462 2.083800 26 C 4.693867 8.700614 12.364524 6.454512 7.742425 27 C 4.962486 8.054174 10.995982 4.859240 6.820589 28 C 6.064792 9.972735 13.458235 7.381085 8.792299 29 C 6.276920 9.412137 12.207086 6.029279 7.989452 30 C 6.749111 10.296824 13.390811 7.201975 8.906584 31 C 8.172086 11.684901 14.642996 8.430247 10.160563 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239414 3.871457 7.397465 2.523898 2.072549 34 H 3.183861 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507558 5.179716 36 H 4.821288 3.967525 5.428294 3.088413 5.112161 37 H 3.909520 4.672833 7.043263 3.829354 5.900394 38 H 5.132310 4.527157 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937040 2.573825 2.602957 5.817468 4.982534 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647613 2.985718 5.846990 4.863295 2.123937 43 H 2.442976 6.797380 11.061092 6.059880 6.584584 44 H 7.926622 5.987976 6.569429 4.656257 3.121360 45 H 4.423414 8.665482 12.604001 6.932150 7.926187 46 H 4.890309 7.443412 10.076169 3.965947 6.212901 47 H 6.762501 10.822978 14.448038 8.406527 9.669278 48 H 7.097243 9.893093 12.322229 6.207952 8.342664 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588681 10.913549 13.000248 0.000000 10 C 3.204396 2.955726 4.401676 10.338427 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573766 2.420059 3.593955 10.422383 1.543450 13 C 4.634999 3.282231 4.147050 11.755459 1.526406 14 C 2.980259 5.376712 6.881277 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844518 2.525885 16 C 5.503995 4.073997 4.243760 12.872218 2.558087 17 C 5.433457 3.601767 4.519714 12.109163 2.540344 18 C 1.375662 6.061302 7.812480 6.845121 4.388412 19 C 6.825725 4.960782 4.704368 14.155458 3.846244 20 C 6.768288 4.568901 4.955905 13.453460 3.829487 21 C 6.079075 2.197296 1.320752 12.471213 3.520475 22 C 2.309125 6.451319 7.900422 7.753214 4.739071 23 C 7.344573 5.142720 5.022161 14.393493 4.310438 24 C 2.447949 6.832021 8.743923 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062864 4.057659 26 C 3.733925 7.965315 9.784222 4.820108 6.772926 27 C 2.819334 6.733039 8.827977 4.820966 5.587041 28 C 4.864438 8.861778 10.769293 3.501764 7.875888 29 C 4.200723 7.768255 9.905275 3.502154 6.878341 30 C 5.055083 8.777166 10.828763 2.586319 7.925812 31 C 6.447670 9.929279 12.006354 1.159471 9.245193 32 H 3.318539 4.917751 5.905713 10.904194 2.133013 33 H 3.012041 2.714610 4.196467 9.453184 2.150165 34 H 3.972542 3.295220 3.911232 11.024304 2.194048 35 H 2.725797 5.315890 7.083624 9.203220 2.808862 36 H 4.012509 5.451394 6.766106 10.956124 2.750177 37 H 3.220061 6.383766 7.831214 10.051728 3.485351 38 H 3.786851 2.023475 4.124481 9.705907 1.926969 39 H 5.190628 3.551325 4.893910 11.390029 2.707253 40 H 7.567623 5.763464 5.185400 15.006607 4.704597 41 H 7.498335 5.177003 5.595969 13.842420 4.699245 42 H 6.382249 3.221592 2.148243 13.029362 3.915000 43 H 3.348409 7.280500 8.624429 7.723953 5.746924 44 H 7.236581 2.096538 2.144005 12.309875 4.891406 45 H 4.094351 8.309007 9.962460 5.620155 7.047053 46 H 2.437114 6.042857 8.196113 5.637911 4.827620 47 H 5.827900 9.779907 11.618988 3.482953 8.843865 48 H 4.827374 7.962352 10.164502 3.483763 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870703 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375213 22 C 3.902108 4.471729 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538014 6.991655 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640088 8.275354 6.579041 4.716044 27 C 5.191281 5.842310 7.011897 5.292866 4.107536 28 C 7.333625 7.783401 9.376165 7.637263 5.959759 29 C 6.549447 7.112614 8.277405 6.556589 5.489250 30 C 7.510469 7.994329 9.381558 7.631573 6.287113 31 C 8.882115 9.323293 10.678998 8.929411 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884525 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859311 3.756703 6.230369 5.514559 43 H 4.933716 5.328012 7.129714 5.814386 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776652 8.535260 6.906671 4.843735 46 H 4.536222 5.281542 6.177544 4.507773 3.699361 47 H 8.271500 8.665070 10.352900 8.619755 6.853692 48 H 7.009062 7.573907 8.532515 6.864879 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183405 6.832167 4.136890 4.805319 22 C 6.630139 7.218196 1.368531 7.983886 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713642 1.466523 9.229001 9.082045 25 C 4.524882 4.138696 7.343675 5.119426 4.769650 26 C 9.089191 9.062417 2.503048 10.450089 10.429771 27 C 8.086079 7.495263 2.473957 9.374106 8.860133 28 C 10.280438 10.050631 3.768628 11.631391 11.428049 29 C 9.401565 8.657383 3.750135 10.671009 10.009264 30 C 10.425298 9.874081 4.258832 11.736593 11.242190 31 C 11.767848 11.088259 5.685660 13.063106 12.444237 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625842 5.440117 5.704316 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561428 3.783862 4.042499 5.577364 4.943081 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350059 4.695234 7.061125 4.014592 5.210193 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392708 4.652206 8.082068 5.858648 5.164945 45 H 9.207321 9.450309 2.733278 10.574907 10.795526 46 H 7.330105 6.545220 2.659114 8.569861 7.894895 47 H 11.206162 11.074281 4.641329 12.567718 12.451905 48 H 9.742632 8.743304 4.614765 10.953818 10.057198 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889500 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204229 8.115824 0.000000 26 C 8.910470 3.019375 11.032943 1.398951 9.210021 27 C 8.126250 3.764531 9.687874 1.398626 8.015438 28 C 9.991249 4.399001 12.128453 2.417414 10.087861 29 C 9.296230 4.943701 10.913582 2.418030 9.005861 30 C 10.170397 5.203059 12.078932 2.792511 9.998605 31 C 11.424570 6.606479 13.343495 4.219359 11.110358 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654229 3.879717 34 H 2.642705 4.402560 5.188256 5.930551 4.126456 35 H 6.314925 4.844164 5.705696 4.822753 6.493039 36 H 5.973251 5.788576 4.299587 6.342467 6.424441 37 H 6.864152 4.693253 5.910817 5.330215 7.510001 38 H 3.744630 5.589157 5.043352 5.593849 3.222444 39 H 4.669769 7.182499 3.363347 7.317099 4.217487 40 H 4.587823 8.500847 2.156269 9.957265 5.816607 41 H 5.637119 9.353547 2.136792 9.739869 5.278689 42 H 1.077124 6.819324 4.894611 8.231679 3.143079 43 H 7.507770 1.076271 9.767089 2.938355 8.439195 44 H 3.127449 8.503152 5.729777 8.726121 1.077030 45 H 9.005055 2.721333 11.277828 2.156388 9.523268 46 H 7.544223 4.025672 8.785897 2.139168 7.330732 47 H 10.825775 5.057557 13.115264 3.397043 10.980292 48 H 9.665339 5.881905 11.063404 3.397907 9.161297 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116874 8.060034 7.491156 8.366734 33 H 5.700713 4.999821 6.808023 6.231090 7.041180 34 H 6.923232 6.443514 8.159214 7.755369 8.531015 35 H 6.172951 4.573616 7.098123 5.754576 6.922985 36 H 7.650970 6.267282 8.691237 7.496020 8.627384 37 H 6.514707 5.462726 7.588441 6.702727 7.674110 38 H 6.891065 5.291571 7.754826 6.369150 7.531017 39 H 8.694445 6.920946 9.574783 7.990957 9.265915 40 H 11.121563 10.208006 12.351330 11.532236 12.544062 41 H 11.112946 9.385124 12.036474 10.454493 11.740936 42 H 9.187490 8.623214 10.347448 9.848494 10.652743 43 H 2.910402 4.307465 4.243386 5.305601 5.282747 44 H 9.823174 8.485851 10.599480 9.368156 10.394065 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358923 3.320349 0.000000 34 H 9.900596 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971594 2.478920 4.893473 4.822193 1.768347 38 H 8.703040 4.021760 2.542107 3.481320 3.451791 39 H 10.411915 4.275013 4.487698 4.651916 3.447651 40 H 13.897046 4.515765 6.118435 4.701824 6.461002 41 H 12.878477 5.762689 6.552193 6.205034 5.489079 42 H 11.953073 4.685810 3.631675 2.541024 6.706772 43 H 6.615914 5.155743 4.595146 5.162658 5.902276 44 H 11.418256 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835335 5.862830 6.895552 6.658304 46 H 4.585395 5.543561 4.556002 5.982288 3.686174 47 H 2.667185 8.938089 7.672407 8.974674 8.124936 48 H 2.667297 8.013401 6.746973 8.315270 5.951595 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055457 4.604979 2.384971 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207920 6.989133 4.556785 5.337884 4.230131 43 H 6.830524 5.666491 6.564189 8.234042 9.338807 44 H 7.101547 8.264566 3.739655 4.574159 6.584469 45 H 7.985978 6.764665 7.383940 9.193948 11.159255 46 H 5.410263 4.810029 4.430515 5.916664 9.453731 47 H 9.686099 8.518088 8.764778 10.624366 13.251033 48 H 7.716485 7.080987 6.490604 7.973137 11.870853 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392408 7.465849 0.000000 44 H 5.474073 4.155702 9.290459 0.000000 45 H 11.551914 9.162507 2.247672 10.213706 0.000000 46 H 8.373030 8.100837 4.775000 7.773715 4.281633 47 H 13.082138 11.137072 4.691926 11.499589 2.448973 48 H 10.396464 10.303140 6.323590 9.414911 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899112 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656737962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258543079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000618 -0.000003321 -0.000002029 2 9 0.000000404 -0.000003474 -0.000000871 3 9 0.000000182 -0.000000138 -0.000000600 4 8 -0.000000215 0.000001343 0.000000640 5 7 -0.000000665 -0.000001836 0.000003152 6 7 0.000000226 0.000000122 -0.000001335 7 7 -0.000000815 -0.000000191 0.000003849 8 7 -0.000000926 -0.000002412 0.000005159 9 7 -0.000000439 0.000005093 0.000000502 10 6 0.000000089 -0.000000340 -0.000000051 11 6 0.000000486 -0.000000623 -0.000001851 12 6 -0.000000162 -0.000001910 0.000001330 13 6 0.000000057 -0.000000271 -0.000000130 14 6 0.000000682 0.000001014 -0.000003162 15 6 0.000000591 -0.000000997 -0.000001837 16 6 0.000000200 -0.000001865 -0.000000566 17 6 -0.000000128 0.000001361 0.000000066 18 6 0.000000274 -0.000000592 -0.000001475 19 6 0.000000311 -0.000001842 -0.000000760 20 6 -0.000000094 0.000001425 -0.000000028 21 6 -0.000000789 -0.000002893 0.000003666 22 6 0.000000544 -0.000002488 -0.000001609 23 6 0.000000091 -0.000000180 -0.000000489 24 6 0.000000213 0.000000590 -0.000000959 25 6 -0.000001335 -0.000000521 0.000005297 26 6 0.000000242 -0.000000084 -0.000000977 27 6 -0.000000014 0.000002457 -0.000000582 28 6 0.000000083 0.000001072 -0.000000612 29 6 -0.000000202 0.000003595 -0.000000141 30 6 -0.000000132 0.000002938 -0.000000235 31 6 -0.000000234 0.000004111 0.000000168 32 1 0.000000669 -0.000001873 -0.000002443 33 1 -0.000000284 -0.000001642 0.000001680 34 1 -0.000000005 -0.000003251 0.000000781 35 1 0.000000480 0.000002234 -0.000002632 36 1 0.000000679 0.000001324 -0.000003264 37 1 0.000001000 0.000000739 -0.000004511 38 1 -0.000000544 0.000001448 0.000001931 39 1 -0.000000246 0.000002601 0.000000439 40 1 0.000000435 -0.000003102 -0.000001092 41 1 -0.000000196 0.000002707 0.000000179 42 1 -0.000000431 -0.000004326 0.000003042 43 1 0.000000624 -0.000003402 -0.000001641 44 1 -0.000001463 0.000000368 0.000006287 45 1 0.000000391 -0.000001506 -0.000001321 46 1 -0.000000047 0.000002953 -0.000000484 47 1 0.000000129 0.000000547 -0.000000652 48 1 -0.000000335 0.000005037 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 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 19 20 43 DE= -4.91D-11 DEPred=-1.66D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00123 0.00241 0.00330 0.00367 0.00619 Eigenvalues --- 0.00790 0.00989 0.01379 0.01448 0.01593 Eigenvalues --- 0.01736 0.01858 0.01938 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02232 Eigenvalues --- 0.02233 0.02244 0.02257 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02462 Eigenvalues --- 0.02500 0.02537 0.02755 0.03212 0.04042 Eigenvalues --- 0.04936 0.04962 0.05176 0.05509 0.05671 Eigenvalues --- 0.05748 0.05860 0.05961 0.06258 0.06504 Eigenvalues --- 0.07718 0.08194 0.08476 0.09312 0.12365 Eigenvalues --- 0.15091 0.15312 0.15551 0.15896 0.15987 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16023 0.16055 0.16070 0.16682 0.17163 Eigenvalues --- 0.17850 0.19434 0.20180 0.21870 0.22047 Eigenvalues --- 0.22606 0.23101 0.23131 0.23951 0.24053 Eigenvalues --- 0.24125 0.24508 0.24743 0.24998 0.25038 Eigenvalues --- 0.25168 0.25825 0.25897 0.26794 0.27878 Eigenvalues --- 0.28686 0.29290 0.29828 0.30350 0.31813 Eigenvalues --- 0.33165 0.33714 0.34258 0.34779 0.34966 Eigenvalues --- 0.35000 0.35060 0.35262 0.35447 0.35761 Eigenvalues --- 0.35927 0.35938 0.35965 0.36015 0.36067 Eigenvalues --- 0.36155 0.36359 0.36473 0.36507 0.36705 Eigenvalues --- 0.37099 0.41425 0.42296 0.42958 0.43269 Eigenvalues --- 0.43685 0.44698 0.46029 0.46139 0.46990 Eigenvalues --- 0.47219 0.47446 0.48063 0.48253 0.48323 Eigenvalues --- 0.48636 0.49902 0.50126 0.50679 0.52730 Eigenvalues --- 0.53429 0.53857 0.55891 0.57256 0.60980 Eigenvalues --- 0.64471 0.65778 1.28182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.29752053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59205 0.40795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.793309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568459 2.601300 2 9 0 -3.556836 -0.948621 1.732525 3 9 0 -6.924169 -0.956233 -1.508435 4 8 0 -0.782460 0.317858 -1.213064 5 7 0 -2.185509 1.986130 0.811763 6 7 0 1.563809 -1.043261 0.235933 7 7 0 -1.977160 2.728111 -0.296808 8 7 0 -3.799975 3.456476 0.806314 9 7 0 8.661243 0.770491 -1.745183 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545508 0.272741 12 6 0 -1.377436 0.813516 1.056461 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773886 -2.473146 -0.935627 15 6 0 0.492089 -1.363914 0.888208 16 6 0 -3.929419 -0.769886 0.444909 17 6 0 -3.407401 -0.218026 -1.795944 18 6 0 2.656644 -0.934459 1.064376 19 6 0 -5.260753 -0.964998 0.137148 20 6 0 -4.734532 -0.403554 -2.158104 21 6 0 -3.281052 2.423678 1.445402 22 6 0 2.397082 -1.182599 2.384956 23 6 0 -5.637962 -0.774183 -1.179998 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970368 3.596937 -0.251968 26 6 0 5.120806 -0.537417 1.252837 27 6 0 4.031226 -0.254621 -0.876966 28 6 0 6.331905 -0.191558 0.686071 29 6 0 5.237723 0.091897 -1.455175 30 6 0 6.396807 0.125708 -0.674841 31 6 0 7.646037 0.481607 -1.265311 32 1 0 -1.518439 -1.986326 1.025287 33 1 0 -0.334410 1.113622 1.139822 34 1 0 -1.701167 0.378223 1.996732 35 1 0 -0.098827 -2.050061 -1.675078 36 1 0 -1.754766 -2.608268 -1.388271 37 1 0 -0.394647 -3.447287 -0.632340 38 1 0 -1.022491 1.255010 -1.303303 39 1 0 -2.679149 0.066365 -2.540516 40 1 0 -5.972093 -1.251200 0.896131 41 1 0 -5.068065 -0.265317 -3.175531 42 1 0 -3.649178 1.970928 2.350773 43 1 0 3.071654 -1.160837 3.223309 44 1 0 -3.091753 4.355832 -1.006512 45 1 0 5.088279 -0.786966 2.303816 46 1 0 3.129379 -0.282466 -1.469852 47 1 0 7.228772 -0.167843 1.287723 48 1 0 5.289321 0.337141 -2.506072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941985 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335706 8.665804 3.075258 4.854501 7 N 5.853857 4.486862 6.286122 2.841857 1.350139 8 N 7.008945 4.507978 5.881382 4.799397 2.183677 9 N 9.329282 12.819175 15.682560 9.469506 11.210164 10 C 3.787836 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544497 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281986 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249317 9.920273 4.310739 5.660398 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585654 21 C 5.786131 3.395718 5.781112 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030567 5.789294 23 C 7.460996 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064991 5.108617 6.659108 25 C 6.973062 4.994422 6.159758 4.057463 2.083800 26 C 4.693867 8.700613 12.364523 6.454510 7.742420 27 C 4.962486 8.054177 10.995985 4.859245 6.820599 28 C 6.064791 9.972734 13.458235 7.381084 8.792296 29 C 6.276921 9.412140 12.207090 6.029285 7.989462 30 C 6.749111 10.296825 13.390813 7.201977 8.906588 31 C 8.172086 11.684903 14.642999 8.430250 10.160568 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239412 3.871457 7.397465 2.523898 2.072549 34 H 3.183859 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914443 2.507558 5.179716 36 H 4.821289 3.967525 5.428295 3.088412 5.112161 37 H 3.909522 4.672832 7.043263 3.829354 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522034 39 H 6.390080 4.478773 4.486769 2.328692 3.894477 40 H 6.937040 2.573825 2.602957 5.817468 4.982534 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647610 2.985719 5.846992 4.863295 2.123937 43 H 2.442976 6.797379 11.061092 6.059880 6.584583 44 H 7.926620 5.987975 6.569428 4.656258 3.121360 45 H 4.423413 8.665479 12.604000 6.932146 7.926176 46 H 4.890310 7.443417 10.076174 3.965957 6.212917 47 H 6.762500 10.822976 14.448037 8.406525 9.669272 48 H 7.097243 9.893098 12.322233 6.207960 8.342679 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588681 10.913555 13.000254 0.000000 10 C 3.204397 2.955726 4.401677 10.338429 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573767 2.420059 3.593955 10.422386 1.543450 13 C 4.634999 3.282230 4.147051 11.755461 1.526407 14 C 2.980259 5.376712 6.881278 10.009906 2.539114 15 C 1.294938 4.924035 6.454819 8.844518 2.525885 16 C 5.503995 4.073996 4.243760 12.872220 2.558087 17 C 5.433458 3.601766 4.519715 12.109166 2.540344 18 C 1.375662 6.061303 7.812480 6.845121 4.388412 19 C 6.825725 4.960781 4.704369 14.155460 3.846244 20 C 6.768289 4.568900 4.955906 13.453463 3.829488 21 C 6.079076 2.197296 1.320752 12.471218 3.520475 22 C 2.309125 6.451318 7.900420 7.753213 4.739070 23 C 7.344574 5.142719 5.022162 14.393495 4.310439 24 C 2.447950 6.832023 8.743925 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062871 4.057659 26 C 3.733925 7.965312 9.784216 4.820108 6.772924 27 C 2.819334 6.733051 8.827989 4.820966 5.587045 28 C 4.864439 8.861776 10.769290 3.501764 7.875887 29 C 4.200723 7.768267 9.905287 3.502154 6.878346 30 C 5.055083 8.777171 10.828767 2.586319 7.925814 31 C 6.447671 9.929285 12.006360 1.159471 9.245195 32 H 3.318539 4.917751 5.905713 10.904194 2.133013 33 H 3.012042 2.714610 4.196467 9.453188 2.150165 34 H 3.972543 3.295220 3.911232 11.024307 2.194048 35 H 2.725796 5.315890 7.083625 9.203220 2.808862 36 H 4.012509 5.451394 6.766107 10.956124 2.750176 37 H 3.220060 6.383766 7.831215 10.051727 3.485350 38 H 3.786852 2.023475 4.124482 9.705912 1.926969 39 H 5.190629 3.551324 4.893912 11.390032 2.707253 40 H 7.567623 5.763463 5.185400 15.006608 4.704598 41 H 7.498335 5.177002 5.595970 13.842423 4.699245 42 H 6.382250 3.221592 2.148243 13.029365 3.915000 43 H 3.348409 7.280499 8.624427 7.723952 5.746923 44 H 7.236583 2.096538 2.144005 12.309883 4.891406 45 H 4.094352 8.308997 9.962448 5.620155 7.047050 46 H 2.437113 6.042876 8.196131 5.637911 4.827628 47 H 5.827900 9.779901 11.618980 3.482953 8.843863 48 H 4.827374 7.962370 10.164519 3.483763 7.219879 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471728 6.136365 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538015 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640085 8.275353 6.579044 4.716044 27 C 5.191281 5.842318 7.011901 5.292863 4.107537 28 C 7.333625 7.783399 9.376164 7.637265 5.959759 29 C 6.549447 7.112621 8.277409 6.556586 5.489251 30 C 7.510470 7.994332 9.381560 7.631572 6.287113 31 C 8.882115 9.323297 10.679000 8.929410 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859310 3.756704 6.230370 5.514559 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334649 6.776644 8.535257 6.906676 4.843736 46 H 4.536222 5.281554 6.177551 4.507766 3.699362 47 H 8.271500 8.665065 10.352898 8.619759 6.853692 48 H 7.009062 7.573917 8.532521 6.864874 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183406 6.832167 4.136891 4.805320 22 C 6.630138 7.218196 1.368531 7.983885 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713643 1.466523 9.229002 9.082046 25 C 4.524882 4.138696 7.343676 5.119426 4.769650 26 C 9.089189 9.062416 2.503048 10.450088 10.429771 27 C 8.086082 7.495267 2.473957 9.374109 8.860136 28 C 10.280438 10.050631 3.768628 11.631390 11.428049 29 C 9.401569 8.657387 3.750135 10.671013 10.009268 30 C 10.425300 9.874083 4.258832 11.736595 11.242193 31 C 11.767850 11.088262 5.685660 13.063108 12.444239 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704316 34 H 2.948121 4.201326 4.645745 4.234731 5.203378 35 H 4.561428 3.783863 4.042499 5.577365 4.943082 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350061 4.695235 7.061125 4.014594 5.210195 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392708 4.652205 8.082069 5.858648 5.164944 45 H 9.207318 9.450307 2.733278 10.574904 10.795524 46 H 7.330111 6.545226 2.659114 8.569866 7.894900 47 H 11.206160 11.074280 4.641329 12.567716 12.451904 48 H 9.742637 8.743310 4.614765 10.953823 10.057203 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889501 2.532270 9.736537 0.000000 25 C 2.086654 7.655511 5.204228 8.115827 0.000000 26 C 8.910464 3.019375 11.032942 1.398951 9.210016 27 C 8.126259 3.764532 9.687877 1.398626 8.015450 28 C 9.991246 4.399001 12.128453 2.417414 10.087858 29 C 9.296240 4.943702 10.913585 2.418030 9.005874 30 C 10.170401 5.203059 12.078934 2.792511 9.998610 31 C 11.424574 6.606479 13.343497 4.219359 11.110364 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779423 6.088763 4.654230 3.879717 34 H 2.642705 4.402559 5.188256 5.930551 4.126456 35 H 6.314926 4.844164 5.705697 4.822753 6.493040 36 H 5.973252 5.788576 4.299587 6.342467 6.424441 37 H 6.864152 4.693254 5.910817 5.330215 7.510001 38 H 3.744631 5.589157 5.043352 5.593850 3.222445 39 H 4.669770 7.182499 3.363347 7.317100 4.217487 40 H 4.587824 8.500847 2.156269 9.957266 5.816607 41 H 5.637120 9.353547 2.136792 9.739870 5.278689 42 H 1.077124 6.819322 4.894613 8.231679 3.143079 43 H 7.507768 1.076271 9.767089 2.938355 8.439194 44 H 3.127449 8.503151 5.729777 8.726124 1.077030 45 H 9.005043 2.721332 11.277826 2.156388 9.523256 46 H 7.544240 4.025673 8.785902 2.139168 7.330752 47 H 10.825767 5.057556 13.115263 3.397043 10.980285 48 H 9.665355 5.881906 11.063409 3.397907 9.161316 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116874 8.060034 7.491156 8.366734 33 H 5.700709 4.999830 6.808020 6.231099 7.041183 34 H 6.923228 6.443521 8.159211 7.755375 8.531017 35 H 6.172953 4.573612 7.098125 5.754573 6.922984 36 H 7.650972 6.267280 8.691239 7.496017 8.627384 37 H 6.514711 5.462720 7.588444 6.702722 7.674109 38 H 6.891062 5.291579 7.754825 6.369158 7.531021 39 H 8.694444 6.920951 9.574783 7.990962 9.265918 40 H 11.121562 10.208008 12.351330 11.532239 12.544063 41 H 11.112946 9.385127 12.036475 10.454496 11.740939 42 H 9.187484 8.623223 10.347444 9.848502 10.652745 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823169 8.485864 10.599477 9.368170 10.394071 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358926 3.320350 0.000000 34 H 9.900598 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971592 2.478920 4.893474 4.822192 1.768347 38 H 8.703044 4.021760 2.542107 3.481320 3.451791 39 H 10.411918 4.275013 4.487698 4.651915 3.447651 40 H 13.897048 4.515765 6.118435 4.701824 6.461002 41 H 12.878480 5.762689 6.552193 6.205034 5.489079 42 H 11.953076 4.685810 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595145 5.162657 5.902277 44 H 11.418263 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835336 5.862821 6.895545 6.658309 46 H 4.585395 5.543561 4.556018 5.982298 3.686167 47 H 2.667185 8.938089 7.672401 8.974669 8.124939 48 H 2.667297 8.013400 6.746986 8.315279 5.951590 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207921 6.989133 4.556785 5.337885 4.230133 43 H 6.830525 5.666492 6.564188 8.234041 9.338806 44 H 7.101547 8.264566 3.739656 4.574160 6.584468 45 H 7.985982 6.764673 7.383934 9.193946 11.159253 46 H 5.410257 4.810018 4.430530 5.916671 9.453736 47 H 9.686102 8.518093 8.764774 10.624366 13.251032 48 H 7.716481 7.080979 6.490617 7.973143 11.870858 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392408 7.465846 0.000000 44 H 5.474073 4.155702 9.290458 0.000000 45 H 11.551912 9.162496 2.247670 10.213695 0.000000 46 H 8.373035 8.100851 4.775001 7.773736 4.281633 47 H 13.082138 11.137064 4.691924 11.499582 2.448973 48 H 10.396469 10.303153 6.323591 9.414933 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655637166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257442300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 870. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000003335 -0.000002009 2 9 0.000000410 -0.000003469 -0.000000869 3 9 0.000000200 -0.000000132 -0.000000601 4 8 -0.000000207 0.000001328 0.000000638 5 7 -0.000000790 -0.000001956 0.000003452 6 7 0.000000097 0.000000106 -0.000001207 7 7 -0.000000653 -0.000000091 0.000003572 8 7 -0.000000754 -0.000002632 0.000005184 9 7 -0.000000391 0.000005098 0.000000477 10 6 0.000000113 -0.000000373 -0.000000060 11 6 0.000000529 -0.000000662 -0.000001802 12 6 -0.000000088 -0.000002041 0.000001307 13 6 0.000000091 -0.000000240 -0.000000087 14 6 0.000000691 0.000001049 -0.000003149 15 6 0.000000739 -0.000000953 -0.000001972 16 6 0.000000158 -0.000001869 -0.000000538 17 6 -0.000000158 0.000001365 0.000000001 18 6 0.000000190 -0.000000604 -0.000001695 19 6 0.000000297 -0.000001835 -0.000000784 20 6 -0.000000104 0.000001421 -0.000000026 21 6 -0.000000964 -0.000002653 0.000003582 22 6 0.000000569 -0.000002491 -0.000001505 23 6 0.000000088 -0.000000190 -0.000000459 24 6 0.000000216 0.000000601 -0.000000987 25 6 -0.000001533 -0.000000422 0.000005413 26 6 0.000000324 -0.000000103 -0.000000941 27 6 0.000000021 0.000002500 -0.000000633 28 6 0.000000129 0.000001093 -0.000000809 29 6 -0.000000048 0.000003632 -0.000000025 30 6 -0.000000071 0.000002958 -0.000000303 31 6 -0.000000534 0.000004047 0.000000313 32 1 0.000000663 -0.000001866 -0.000002448 33 1 -0.000000267 -0.000001624 0.000001667 34 1 -0.000000014 -0.000003231 0.000000786 35 1 0.000000465 0.000002222 -0.000002621 36 1 0.000000673 0.000001319 -0.000003269 37 1 0.000000997 0.000000741 -0.000004514 38 1 -0.000000553 0.000001474 0.000001924 39 1 -0.000000227 0.000002602 0.000000431 40 1 0.000000444 -0.000003097 -0.000001094 41 1 -0.000000192 0.000002704 0.000000181 42 1 -0.000000383 -0.000004318 0.000002985 43 1 0.000000662 -0.000003404 -0.000001591 44 1 -0.000001433 0.000000337 0.000006288 45 1 0.000000388 -0.000001548 -0.000001309 46 1 -0.000000064 0.000002979 -0.000000462 47 1 0.000000107 0.000000505 -0.000000650 48 1 -0.000000363 0.000005059 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000060 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 4.23D-11 DEPred=-4.79D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00092 0.00254 0.00353 0.00423 0.00630 Eigenvalues --- 0.00786 0.00989 0.01378 0.01448 0.01593 Eigenvalues --- 0.01739 0.01858 0.01940 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02232 Eigenvalues --- 0.02233 0.02245 0.02257 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02333 0.02463 Eigenvalues --- 0.02504 0.02537 0.02761 0.03202 0.04019 Eigenvalues --- 0.04920 0.04956 0.05165 0.05535 0.05669 Eigenvalues --- 0.05749 0.05906 0.05978 0.06341 0.06489 Eigenvalues --- 0.07695 0.08143 0.08537 0.09296 0.12459 Eigenvalues --- 0.15045 0.15311 0.15558 0.15944 0.15987 Eigenvalues --- 0.15994 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16054 0.16074 0.16787 0.17149 Eigenvalues --- 0.17821 0.19467 0.20157 0.21972 0.22050 Eigenvalues --- 0.22585 0.22978 0.23178 0.23926 0.24024 Eigenvalues --- 0.24207 0.24513 0.24740 0.24993 0.25047 Eigenvalues --- 0.25171 0.25844 0.25981 0.26804 0.27773 Eigenvalues --- 0.28697 0.29388 0.29809 0.30461 0.31544 Eigenvalues --- 0.33231 0.33726 0.34187 0.34835 0.34974 Eigenvalues --- 0.35011 0.35058 0.35265 0.35433 0.35771 Eigenvalues --- 0.35936 0.35943 0.35961 0.36016 0.36067 Eigenvalues --- 0.36156 0.36361 0.36483 0.36507 0.36716 Eigenvalues --- 0.37355 0.41520 0.42301 0.42959 0.43395 Eigenvalues --- 0.43774 0.44564 0.45863 0.46092 0.47087 Eigenvalues --- 0.47266 0.47447 0.48063 0.48326 0.48377 Eigenvalues --- 0.48659 0.50022 0.50211 0.51095 0.52845 Eigenvalues --- 0.53425 0.53874 0.55925 0.57254 0.60734 Eigenvalues --- 0.64089 0.65885 1.28174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.78498237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56229 0.43771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 -0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 -0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 -0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 -0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 -0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 -0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 -0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A54 1.92622 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0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.489887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568459 2.601301 2 9 0 -3.556837 -0.948618 1.732525 3 9 0 -6.924169 -0.956232 -1.508435 4 8 0 -0.782459 0.317856 -1.213064 5 7 0 -2.185509 1.986130 0.811763 6 7 0 1.563809 -1.043262 0.235933 7 7 0 -1.977160 2.728111 -0.296809 8 7 0 -3.799975 3.456475 0.806313 9 7 0 8.661241 0.770493 -1.745184 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545509 0.272742 12 6 0 -1.377435 0.813516 1.056461 13 6 0 -2.968397 -0.395096 -0.486709 14 6 0 -0.773887 -2.473147 -0.935625 15 6 0 0.492089 -1.363915 0.888208 16 6 0 -3.929420 -0.769884 0.444909 17 6 0 -3.407400 -0.218027 -1.795945 18 6 0 2.656644 -0.934459 1.064376 19 6 0 -5.260753 -0.964996 0.137147 20 6 0 -4.734531 -0.403555 -2.158105 21 6 0 -3.281052 2.423678 1.445401 22 6 0 2.397082 -1.182599 2.384956 23 6 0 -5.637961 -0.774183 -1.179998 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970368 3.596936 -0.251969 26 6 0 5.120806 -0.537421 1.252836 27 6 0 4.031225 -0.254617 -0.876964 28 6 0 6.331905 -0.191561 0.686069 29 6 0 5.237721 0.091903 -1.455174 30 6 0 6.396806 0.125709 -0.674841 31 6 0 7.646036 0.481609 -1.265311 32 1 0 -1.518439 -1.986325 1.025288 33 1 0 -0.334409 1.113623 1.139821 34 1 0 -1.701166 0.378223 1.996732 35 1 0 -0.098828 -2.050063 -1.675076 36 1 0 -1.754767 -2.608270 -1.388269 37 1 0 -0.394648 -3.447288 -0.632338 38 1 0 -1.022490 1.255009 -1.303304 39 1 0 -2.679147 0.066363 -2.540516 40 1 0 -5.972094 -1.251197 0.896130 41 1 0 -5.068064 -0.265318 -3.175532 42 1 0 -3.649178 1.970927 2.350772 43 1 0 3.071655 -1.160836 3.223310 44 1 0 -3.091753 4.355831 -1.006514 45 1 0 5.088280 -0.786974 2.303814 46 1 0 3.129377 -0.282458 -1.469850 47 1 0 7.228773 -0.167851 1.287720 48 1 0 5.289318 0.337150 -2.506070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941985 3.367654 6.041168 2.975166 0.000000 6 N 2.557707 5.335706 8.665804 3.075257 4.854501 7 N 5.853858 4.486860 6.286121 2.841858 1.350139 8 N 7.008945 4.507974 5.881380 4.799397 2.183677 9 N 9.329281 12.819175 15.682558 9.469504 11.210162 10 C 3.787836 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544497 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822973 14 C 3.954008 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977948 4.289309 16 C 5.209070 1.352301 3.580335 3.719599 3.281984 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249318 9.920272 4.310738 5.660398 19 C 6.519260 2.334272 2.339866 4.850144 4.315249 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786131 3.395715 5.781111 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030566 5.789294 23 C 7.460997 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064991 5.108616 6.659107 25 C 6.973063 4.994420 6.159756 4.057464 2.083801 26 C 4.693867 8.700614 12.364523 6.454510 7.742422 27 C 4.962486 8.054176 10.995984 4.859242 6.820595 28 C 6.064792 9.972734 13.458234 7.381084 8.792297 29 C 6.276921 9.412139 12.207088 6.029282 7.989459 30 C 6.749111 10.296825 13.390812 7.201976 8.906587 31 C 8.172086 11.684902 14.642997 8.430248 10.160566 32 H 2.789243 2.394177 6.058280 3.295624 4.033730 33 H 3.239413 3.871457 7.397465 2.523898 2.072550 34 H 3.183858 2.296482 6.430142 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507558 5.179716 36 H 4.821289 3.967525 5.428294 3.088413 5.112161 37 H 3.909521 4.672833 7.043263 3.829355 5.900394 38 H 5.132309 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937041 2.573825 2.602957 5.817468 4.982532 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647610 2.985716 5.846991 4.863296 2.123936 43 H 2.442976 6.797380 11.061092 6.059879 6.584583 44 H 7.926621 5.987973 6.569426 4.656259 3.121360 45 H 4.423413 8.665480 12.604000 6.932147 7.926180 46 H 4.890310 7.443415 10.076172 3.965952 6.212911 47 H 6.762500 10.822977 14.448037 8.406525 9.669274 48 H 7.097243 9.893096 12.322231 6.207956 8.342673 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588681 10.913553 13.000252 0.000000 10 C 3.204396 2.955726 4.401676 10.338427 0.000000 11 C 2.479283 4.452842 5.824579 10.008103 1.553577 12 C 3.573766 2.420059 3.593955 10.422384 1.543450 13 C 4.634999 3.282230 4.147050 11.755460 1.526407 14 C 2.980259 5.376713 6.881277 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844518 2.525885 16 C 5.503995 4.073995 4.243758 12.872219 2.558087 17 C 5.433457 3.601767 4.519715 12.109164 2.540345 18 C 1.375662 6.061303 7.812480 6.845121 4.388412 19 C 6.825725 4.960780 4.704366 14.155459 3.846244 20 C 6.768288 4.568900 4.955906 13.453461 3.829488 21 C 6.079076 2.197296 1.320751 12.471216 3.520475 22 C 2.309125 6.451318 7.900420 7.753213 4.739070 23 C 7.344573 5.142718 5.022160 14.393493 4.310439 24 C 2.447950 6.832023 8.743924 5.378829 5.502995 25 C 6.506016 1.320352 1.352012 12.062869 4.057659 26 C 3.733925 7.965314 9.784218 4.820108 6.772924 27 C 2.819334 6.733047 8.827985 4.820966 5.587043 28 C 4.864439 8.861778 10.769291 3.501763 7.875887 29 C 4.200723 7.768263 9.905283 3.502154 6.878344 30 C 5.055084 8.777170 10.828766 2.586319 7.925812 31 C 6.447671 9.929283 12.006358 1.159471 9.245194 32 H 3.318539 4.917751 5.905712 10.904194 2.133013 33 H 3.012042 2.714610 4.196467 9.453186 2.150165 34 H 3.972542 3.295220 3.911232 11.024305 2.194048 35 H 2.725796 5.315891 7.083625 9.203220 2.808862 36 H 4.012509 5.451394 6.766106 10.956124 2.750176 37 H 3.220061 6.383767 7.831214 10.051728 3.485350 38 H 3.786851 2.023476 4.124483 9.705909 1.926968 39 H 5.190627 3.551325 4.893912 11.390029 2.707253 40 H 7.567623 5.763462 5.185397 15.006607 4.704598 41 H 7.498334 5.177002 5.595970 13.842421 4.699245 42 H 6.382249 3.221592 2.148243 13.029364 3.915000 43 H 3.348409 7.280500 8.624427 7.723952 5.746923 44 H 7.236583 2.096538 2.144005 12.309881 4.891406 45 H 4.094351 8.309002 9.962452 5.620155 7.047050 46 H 2.437114 6.042869 8.196125 5.637911 4.827624 47 H 5.827900 9.779904 11.618983 3.482953 8.843863 48 H 4.827375 7.962363 10.164513 3.483762 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483205 17 C 3.537177 3.649802 1.392184 3.572269 4.870703 18 C 3.659717 4.396507 5.859852 4.258651 2.213767 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375213 22 C 3.902108 4.471728 6.136365 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496367 24 C 4.918914 5.538014 6.991655 5.288685 3.573655 25 C 5.581911 3.463648 3.998928 6.491366 6.156188 26 C 6.147538 6.640085 8.275353 6.579043 4.716044 27 C 5.191281 5.842315 7.011899 5.292865 4.107537 28 C 7.333625 7.783399 9.376164 7.637265 5.959759 29 C 6.549447 7.112618 8.277407 6.556588 5.489251 30 C 7.510470 7.994330 9.381559 7.631573 6.287113 31 C 8.882115 9.323295 10.678999 8.929411 7.695620 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715526 1.085537 2.893332 4.193909 3.012347 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715921 3.897555 2.124791 3.557359 4.884525 40 H 5.154609 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973965 42 H 4.943876 2.859311 3.756704 6.230369 5.514558 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334649 6.776646 8.535258 6.906674 4.843735 46 H 4.536222 5.281549 6.177548 4.507769 3.699362 47 H 8.271500 8.665066 10.352898 8.619757 6.853692 48 H 7.009062 7.573913 8.532518 6.864877 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183407 6.832167 4.136889 4.805320 22 C 6.630139 7.218195 1.368531 7.983886 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885409 7.713642 1.466523 9.229002 9.082045 25 C 4.524880 4.138696 7.343676 5.119424 4.769650 26 C 9.089190 9.062416 2.503048 10.450088 10.429770 27 C 8.086081 7.495265 2.473957 9.374108 8.860134 28 C 10.280438 10.050630 3.768628 11.631390 11.428048 29 C 9.401567 8.657384 3.750135 10.671011 10.009266 30 C 10.425299 9.874082 4.258832 11.736594 11.242191 31 C 11.767849 11.088260 5.685660 13.063107 12.444237 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625842 5.440117 5.704316 34 H 2.948121 4.201326 4.645743 4.234731 5.203378 35 H 4.561428 3.783862 4.042499 5.577364 4.943081 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892413 4.996618 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350059 4.695235 7.061124 4.014592 5.210194 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392706 4.652205 8.082069 5.858645 5.164944 45 H 9.207319 9.450307 2.733278 10.574905 10.795524 46 H 7.330109 6.545223 2.659114 8.569864 7.894897 47 H 11.206160 11.074280 4.641329 12.567717 12.451904 48 H 9.742635 8.743307 4.614765 10.953820 10.057200 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889501 2.532270 9.736536 0.000000 25 C 2.086654 7.655511 5.204227 8.115827 0.000000 26 C 8.910466 3.019375 11.032942 1.398951 9.210019 27 C 8.126256 3.764532 9.687875 1.398626 8.015446 28 C 9.991247 4.399001 12.128453 2.417414 10.087860 29 C 9.296236 4.943702 10.913583 2.418030 9.005870 30 C 10.170399 5.203059 12.078933 2.792511 9.998609 31 C 11.424572 6.606479 13.343496 4.219359 11.110363 32 H 4.767749 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779423 6.088763 4.654229 3.879717 34 H 2.642705 4.402559 5.188257 5.930550 4.126456 35 H 6.314926 4.844164 5.705696 4.822753 6.493041 36 H 5.973251 5.788576 4.299587 6.342467 6.424441 37 H 6.864151 4.693254 5.910817 5.330216 7.510001 38 H 3.744632 5.589156 5.043352 5.593849 3.222446 39 H 4.669771 7.182499 3.363348 7.317098 4.217488 40 H 4.587822 8.500848 2.156269 9.957266 5.816604 41 H 5.637121 9.353546 2.136792 9.739869 5.278689 42 H 1.077124 6.819322 4.894612 8.231678 3.143079 43 H 7.507769 1.076271 9.767089 2.938355 8.439194 44 H 3.127448 8.503152 5.729775 8.726124 1.077030 45 H 9.005048 2.721332 11.277826 2.156388 9.523261 46 H 7.544234 4.025673 8.785899 2.139168 7.330745 47 H 10.825770 5.057556 13.115263 3.397043 10.980288 48 H 9.665349 5.881905 11.063407 3.397907 9.161310 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799315 6.116874 8.060034 7.491157 8.366734 33 H 5.700710 4.999826 6.808021 6.231095 7.041181 34 H 6.923228 6.443518 8.159211 7.755372 8.531015 35 H 6.172952 4.573614 7.098124 5.754575 6.922985 36 H 7.650971 6.267281 8.691239 7.496019 8.627385 37 H 6.514710 5.462723 7.588443 6.702725 7.674110 38 H 6.891063 5.291575 7.754825 6.369154 7.531018 39 H 8.694443 6.920948 9.574782 7.990959 9.265916 40 H 11.121562 10.208007 12.351330 11.532238 12.544063 41 H 11.112945 9.385125 12.036474 10.454494 11.740937 42 H 9.187486 8.623219 10.347445 9.848499 10.652744 43 H 2.910401 4.307465 4.243385 5.305602 5.282746 44 H 9.823172 8.485860 10.599479 9.368166 10.394070 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358924 3.320350 0.000000 34 H 9.900596 2.562846 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514448 1.770872 37 H 8.971593 2.478920 4.893474 4.822192 1.768347 38 H 8.703042 4.021760 2.542106 3.481320 3.451792 39 H 10.411916 4.275013 4.487698 4.651916 3.447650 40 H 13.897047 4.515765 6.118435 4.701825 6.461002 41 H 12.878477 5.762689 6.552193 6.205035 5.489079 42 H 11.953074 4.685808 3.631675 2.541023 6.706773 43 H 6.615913 5.155744 4.595145 5.162656 5.902277 44 H 11.418262 6.842988 4.766719 5.174416 7.102117 45 H 4.570566 6.835335 5.862824 6.895547 6.658307 46 H 4.585395 5.543561 4.556011 5.982293 3.686170 47 H 2.667185 8.938089 7.672403 8.974670 8.124938 48 H 2.667296 8.013401 6.746980 8.315274 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055456 4.604979 2.384971 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207919 6.989132 4.556786 5.337885 4.230130 43 H 6.830525 5.666492 6.564188 8.234041 9.338807 44 H 7.101547 8.264567 3.739657 4.574161 6.584465 45 H 7.985981 6.764670 7.383936 9.193946 11.159254 46 H 5.410260 4.810024 4.430524 5.916667 9.453734 47 H 9.686101 8.518091 8.764775 10.624365 13.251032 48 H 7.716483 7.080983 6.490611 7.973140 11.870856 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392408 7.465846 0.000000 44 H 5.474072 4.155701 9.290459 0.000000 45 H 11.551912 9.162499 2.247671 10.213700 0.000000 46 H 8.373032 8.100846 4.775001 7.773729 4.281633 47 H 13.082137 11.137067 4.691925 11.499585 2.448973 48 H 10.396466 10.303148 6.323590 9.414926 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656657802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258462910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003294 -0.000002046 2 9 0.000000398 -0.000003477 -0.000000888 3 9 0.000000129 -0.000000145 -0.000000614 4 8 -0.000000232 0.000001407 0.000000629 5 7 -0.000000574 -0.000001796 0.000002974 6 7 0.000000384 0.000000187 -0.000001396 7 7 -0.000000966 -0.000000267 0.000004052 8 7 -0.000001140 -0.000002224 0.000005114 9 7 -0.000000476 0.000005071 0.000000522 10 6 -0.000000008 -0.000000306 0.000000013 11 6 0.000000444 -0.000000639 -0.000001897 12 6 -0.000000214 -0.000001825 0.000001363 13 6 0.000000030 -0.000000295 -0.000000183 14 6 0.000000664 0.000001005 -0.000003157 15 6 0.000000435 -0.000001066 -0.000001749 16 6 0.000000277 -0.000001845 -0.000000608 17 6 -0.000000085 0.000001357 0.000000147 18 6 0.000000366 -0.000000614 -0.000001309 19 6 0.000000298 -0.000001851 -0.000000739 20 6 -0.000000064 0.000001437 -0.000000041 21 6 -0.000000571 -0.000003060 0.000003658 22 6 0.000000563 -0.000002473 -0.000001690 23 6 0.000000124 -0.000000180 -0.000000472 24 6 0.000000191 0.000000586 -0.000000925 25 6 -0.000001120 -0.000000607 0.000005228 26 6 0.000000167 -0.000000090 -0.000000994 27 6 -0.000000061 0.000002421 -0.000000482 28 6 0.000000048 0.000001024 -0.000000414 29 6 -0.000000349 0.000003592 -0.000000269 30 6 -0.000000227 0.000002898 -0.000000157 31 6 0.000000077 0.000004219 0.000000011 32 1 0.000000680 -0.000001869 -0.000002443 33 1 -0.000000307 -0.000001658 0.000001679 34 1 0.000000014 -0.000003253 0.000000776 35 1 0.000000489 0.000002240 -0.000002649 36 1 0.000000687 0.000001327 -0.000003258 37 1 0.000001007 0.000000724 -0.000004509 38 1 -0.000000529 0.000001429 0.000001911 39 1 -0.000000264 0.000002596 0.000000444 40 1 0.000000428 -0.000003106 -0.000001083 41 1 -0.000000203 0.000002707 0.000000173 42 1 -0.000000481 -0.000004352 0.000003127 43 1 0.000000564 -0.000003407 -0.000001717 44 1 -0.000001490 0.000000405 0.000006272 45 1 0.000000409 -0.000001503 -0.000001362 46 1 -0.000000043 0.000002965 -0.000000505 47 1 0.000000157 0.000000546 -0.000000661 48 1 -0.000000313 0.000005058 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000037 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 19 20 45 DE= -1.23D-11 DEPred=-2.49D-12 R= 4.93D+00 Trust test= 4.93D+00 RLast= 9.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00126 0.00241 0.00338 0.00365 0.00623 Eigenvalues --- 0.00798 0.00987 0.01377 0.01448 0.01592 Eigenvalues --- 0.01735 0.01859 0.01939 0.02104 0.02121 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02232 Eigenvalues --- 0.02233 0.02245 0.02257 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02463 Eigenvalues --- 0.02500 0.02537 0.02757 0.03204 0.04041 Eigenvalues --- 0.04926 0.04963 0.05170 0.05518 0.05670 Eigenvalues --- 0.05747 0.05872 0.05962 0.06290 0.06511 Eigenvalues --- 0.07728 0.08162 0.08491 0.09303 0.12364 Eigenvalues --- 0.15131 0.15308 0.15551 0.15910 0.15988 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16023 0.16056 0.16071 0.16694 0.17171 Eigenvalues --- 0.17825 0.19465 0.20158 0.21864 0.22047 Eigenvalues --- 0.22600 0.23041 0.23143 0.23942 0.24055 Eigenvalues --- 0.24158 0.24501 0.24741 0.24999 0.25041 Eigenvalues --- 0.25164 0.25857 0.25976 0.26841 0.27845 Eigenvalues --- 0.28665 0.29313 0.29864 0.30384 0.31791 Eigenvalues --- 0.33213 0.33727 0.34242 0.34796 0.34967 Eigenvalues --- 0.35004 0.35060 0.35276 0.35447 0.35761 Eigenvalues --- 0.35927 0.35938 0.35971 0.36017 0.36070 Eigenvalues --- 0.36156 0.36360 0.36504 0.36510 0.36735 Eigenvalues --- 0.37113 0.41447 0.42318 0.42959 0.43304 Eigenvalues --- 0.43696 0.44664 0.46012 0.46227 0.46992 Eigenvalues --- 0.47232 0.47450 0.48066 0.48264 0.48363 Eigenvalues --- 0.48648 0.49940 0.50205 0.50688 0.52598 Eigenvalues --- 0.53425 0.53807 0.55889 0.57279 0.60988 Eigenvalues --- 0.64658 0.65812 1.28183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.75102545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25509654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 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3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.596835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568440 2.601292 2 9 0 -3.556836 -0.948651 1.732515 3 9 0 -6.924167 -0.956233 -1.508446 4 8 0 -0.782464 0.317883 -1.213054 5 7 0 -2.185527 1.986125 0.811787 6 7 0 1.563814 -1.043257 0.235923 7 7 0 -1.977178 2.728119 -0.296776 8 7 0 -3.800001 3.456461 0.806348 9 7 0 8.661267 0.770435 -1.745188 10 6 0 -1.503148 -0.183671 -0.114877 11 6 0 -0.863787 -1.545500 0.272729 12 6 0 -1.377447 0.813513 1.056475 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773879 -2.473125 -0.935648 15 6 0 0.492092 -1.363905 0.888197 16 6 0 -3.929419 -0.769899 0.444901 17 6 0 -3.407403 -0.218002 -1.795943 18 6 0 2.656648 -0.934449 1.064369 19 6 0 -5.260751 -0.965014 0.137137 20 6 0 -4.734533 -0.403532 -2.158106 21 6 0 -3.281074 2.423660 1.445427 22 6 0 2.397081 -1.182581 2.384949 23 6 0 -5.637961 -0.774181 -1.180006 24 6 0 3.953445 -0.572926 0.482729 25 6 0 -2.970392 3.596938 -0.251930 26 6 0 5.120796 -0.537338 1.252851 27 6 0 4.031253 -0.254709 -0.876991 28 6 0 6.331900 -0.191493 0.686086 29 6 0 5.237754 0.091795 -1.455200 30 6 0 6.396823 0.125681 -0.674846 31 6 0 7.646058 0.481565 -1.265316 32 1 0 -1.518432 -1.986328 1.025271 33 1 0 -0.334423 1.113625 1.139840 34 1 0 -1.701177 0.378208 1.996740 35 1 0 -0.098825 -2.050027 -1.675097 36 1 0 -1.754759 -2.608249 -1.388292 37 1 0 -0.394631 -3.447266 -0.632373 38 1 0 -1.022498 1.255036 -1.303282 39 1 0 -2.679152 0.066405 -2.540510 40 1 0 -5.972090 -1.251232 0.896115 41 1 0 -5.068067 -0.265280 -3.175531 42 1 0 -3.649200 1.970898 2.350792 43 1 0 3.071651 -1.160820 3.223304 44 1 0 -3.091779 4.355841 -1.006467 45 1 0 5.088254 -0.786811 2.303848 46 1 0 3.129418 -0.282612 -1.469894 47 1 0 7.228754 -0.167718 1.287754 48 1 0 5.289367 0.336968 -2.506114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521000 4.240003 6.279423 0.000000 5 N 4.941965 3.367661 6.041165 2.975164 0.000000 6 N 2.557707 5.335709 8.665808 3.075266 4.854516 7 N 5.853837 4.486867 6.286119 2.841856 1.350139 8 N 7.008926 4.507985 5.881374 4.799395 2.183677 9 N 9.329283 12.819193 15.682576 9.469532 11.210217 10 C 3.787826 2.866301 5.650339 1.406036 2.456086 11 C 2.830142 3.120852 6.344134 2.384609 3.809194 12 C 3.544478 2.883052 6.362148 2.398002 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145837 6.360433 2.804773 4.993114 15 C 1.743646 4.156817 7.804550 2.977946 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626488 18 C 2.533757 6.249320 9.920275 4.310740 5.660407 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585648 21 C 5.786113 3.395725 5.781105 4.212466 1.339089 22 C 1.710648 5.994124 10.104228 5.030559 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848282 24 C 3.971891 7.622825 11.064997 5.108626 6.659129 25 C 6.973042 4.994429 6.159752 4.057461 2.083800 26 C 4.693866 8.700607 12.364521 6.454500 7.742400 27 C 4.962489 8.054202 10.996004 4.859287 6.820679 28 C 6.064791 9.972733 13.458236 7.381082 8.792291 29 C 6.276923 9.412166 12.207110 6.029326 7.989545 30 C 6.749112 10.296839 13.390825 7.201997 8.906629 31 C 8.172087 11.684919 14.643013 8.430273 10.160616 32 H 2.789243 2.394172 6.058283 3.295624 4.033730 33 H 3.239390 3.871459 7.397463 2.523897 2.072549 34 H 3.183841 2.296485 6.430139 3.339230 2.055263 35 H 4.385297 4.978222 6.914439 2.507558 5.179715 36 H 4.821294 3.967516 5.428294 3.088417 5.112161 37 H 3.909536 4.672826 7.043265 3.829354 5.900394 38 H 5.132292 4.527159 6.305673 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328692 3.894469 40 H 6.937035 2.573825 2.602958 5.817469 4.982535 41 H 8.298026 5.180707 2.588763 4.749504 5.410783 42 H 5.647594 2.985727 5.846985 4.863295 2.123937 43 H 2.442975 6.797375 11.061090 6.059872 6.584573 44 H 7.926600 5.987982 6.569423 4.656256 3.121360 45 H 4.423412 8.665460 12.603990 6.932120 7.926116 46 H 4.890314 7.443455 10.076202 3.966029 6.213041 47 H 6.762499 10.822967 14.448033 8.406513 9.669243 48 H 7.097246 9.893134 12.322262 6.208019 8.342795 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588684 10.913613 13.000319 0.000000 10 C 3.204404 2.955725 4.401675 10.338452 0.000000 11 C 2.479284 4.452842 5.824579 10.008106 1.553577 12 C 3.573781 2.420059 3.593955 10.422425 1.543450 13 C 4.635005 3.282229 4.147048 11.755482 1.526406 14 C 2.980253 5.376711 6.881276 10.009896 2.539114 15 C 1.294938 4.924035 6.454820 8.844520 2.525885 16 C 5.503999 4.073998 4.243762 12.872238 2.558086 17 C 5.433464 3.601760 4.519705 12.109186 2.540345 18 C 1.375662 6.061309 7.812489 6.845122 4.388416 19 C 6.825729 4.960783 4.704368 14.155477 3.846243 20 C 6.768294 4.568894 4.955894 13.453482 3.829487 21 C 6.079092 2.197296 1.320751 12.471275 3.520475 22 C 2.309125 6.451308 7.900413 7.753215 4.739065 23 C 7.344578 5.142717 5.022154 14.393513 4.310438 24 C 2.447950 6.832044 8.743948 5.378831 5.503005 25 C 6.506030 1.320352 1.352012 12.062936 4.057658 26 C 3.733928 7.965287 9.784193 4.820108 6.772917 27 C 2.819333 6.733139 8.828078 4.820967 5.587080 28 C 4.864441 8.861768 10.769283 3.501764 7.875886 29 C 4.200723 7.768359 9.905383 3.502155 6.878380 30 C 5.055085 8.777215 10.828816 2.586319 7.925832 31 C 6.447673 9.929338 12.006418 1.159471 9.245216 32 H 3.318538 4.917751 5.905713 10.904194 2.133013 33 H 3.012060 2.714609 4.196466 9.453233 2.150165 34 H 3.972557 3.295220 3.911232 11.024342 2.194049 35 H 2.725794 5.315888 7.083622 9.203213 2.808861 36 H 4.012506 5.451395 6.766105 10.956116 2.750177 37 H 3.220048 6.383766 7.831214 10.051699 3.485351 38 H 3.786860 2.023473 4.124481 9.705948 1.926969 39 H 5.190635 3.551314 4.893899 11.390053 2.707253 40 H 7.567626 5.763467 5.185403 15.006624 4.704597 41 H 7.498341 5.176993 5.595954 13.842442 4.699245 42 H 6.382266 3.221592 2.148242 13.029419 3.915000 43 H 3.348409 7.280487 8.624417 7.723954 5.746918 44 H 7.236597 2.096538 2.144005 12.309953 4.891405 45 H 4.094356 8.308930 9.962377 5.620154 7.047027 46 H 2.437111 6.043016 8.196268 5.637912 4.827684 47 H 5.827903 9.779867 11.618944 3.482953 8.843853 48 H 4.827373 7.962504 10.164658 3.483764 7.219927 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483204 17 C 3.537180 3.649799 1.392184 3.572274 4.870705 18 C 3.659718 4.396516 5.859855 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711234 4.804660 2.431639 4.632969 6.125349 21 C 4.792988 2.523422 3.431657 5.994502 5.375216 22 C 3.902107 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067011 2.784050 5.158044 6.496368 24 C 4.918915 5.538033 6.991664 5.288680 3.573656 25 C 5.581910 3.463647 3.998926 6.491364 6.156188 26 C 6.147541 6.640070 8.275348 6.579057 4.716046 27 C 5.191282 5.842381 7.011929 5.292834 4.107537 28 C 7.333628 7.783396 9.376164 7.637274 5.959761 29 C 6.549448 7.112684 8.277438 6.556560 5.489251 30 C 7.510472 7.994364 9.381576 7.631564 6.287115 31 C 8.882118 9.323333 10.679018 8.929401 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158872 3.519309 1.086965 2.718533 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727417 38 H 3.217453 2.426806 2.678850 3.754483 3.735695 39 H 3.715926 3.897551 2.124791 3.557367 4.884528 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586182 5.717896 3.413973 5.322753 6.973968 42 H 4.943878 2.859311 3.756702 6.230369 5.514563 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436312 4.443281 4.780869 7.211965 7.010662 45 H 6.334654 6.776597 8.535240 6.906706 4.843739 46 H 4.536222 5.281653 6.177595 4.507715 3.699362 47 H 8.271504 8.665044 10.352890 8.619776 6.853694 48 H 7.009062 7.574004 8.532561 6.864833 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742952 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408845 4.183398 6.832177 4.136890 4.805310 22 C 6.630135 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885416 7.713651 1.466523 9.229008 9.082052 25 C 4.524884 4.138686 7.343683 5.119427 4.769640 26 C 9.089184 9.062412 2.503049 10.450084 10.429768 27 C 8.086107 7.495294 2.473957 9.374131 8.860159 28 C 10.280437 10.050632 3.768629 11.631390 11.428050 29 C 9.401594 8.657415 3.750136 10.671036 10.009293 30 C 10.425314 9.874098 4.258833 11.736608 11.242206 31 C 11.767866 11.088280 5.685661 13.063123 12.444256 32 H 2.762135 3.828112 4.305725 3.979550 4.794001 33 H 4.117597 4.453680 3.625853 5.440117 5.704313 34 H 2.948121 4.201324 4.645753 4.234730 5.203375 35 H 4.561423 3.783862 4.042501 5.577359 4.943080 36 H 3.386632 2.934399 5.317674 4.161627 3.785822 37 H 4.563282 4.567148 4.301568 5.516597 5.516061 38 H 3.950532 2.846108 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859063 8.636190 1.078875 3.402707 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350062 4.695228 7.061136 4.014592 5.210186 43 H 7.542369 8.249843 2.210085 8.887728 9.511550 44 H 5.392710 4.652196 8.082075 5.858649 5.164934 45 H 9.207302 9.450293 2.733279 10.574891 10.795513 46 H 7.330149 6.545267 2.659115 8.569899 7.894935 47 H 11.206152 11.074274 4.641329 12.567710 12.451899 48 H 9.742673 8.743349 4.614766 10.953855 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761723 8.799863 0.000000 24 C 7.889524 2.532270 9.736543 0.000000 25 C 2.086654 7.655501 5.204223 8.115849 0.000000 26 C 8.910445 3.019372 11.032939 1.398951 9.209991 27 C 8.126341 3.764534 9.687898 1.398626 8.015542 28 C 9.991241 4.398999 12.128454 2.417414 10.087850 29 C 9.296326 4.943704 10.913608 2.418031 9.005973 30 C 10.170445 5.203060 12.078947 2.792512 9.998659 31 C 11.424626 6.606480 13.343513 4.219360 11.110423 32 H 4.767750 4.222082 4.827325 5.677455 5.908663 33 H 3.239186 3.779415 6.088761 4.654252 3.879716 34 H 2.642706 4.402555 5.188255 5.930568 4.126457 35 H 6.314924 4.844170 5.705693 4.822751 6.493036 36 H 5.973250 5.788579 4.299587 6.342464 6.424440 37 H 6.864152 4.693260 5.910820 5.330202 7.510000 38 H 3.744630 5.589145 5.043354 5.593861 3.222443 39 H 4.669760 7.182497 3.363348 7.317108 4.217474 40 H 4.587826 8.500845 2.156269 9.957271 5.816610 41 H 5.637108 9.353545 2.136792 9.739876 5.278675 42 H 1.077124 6.819319 4.894606 8.231702 3.143079 43 H 7.507761 1.076271 9.767087 2.938356 8.439182 44 H 3.127448 8.503141 5.729772 8.726146 1.077030 45 H 9.004980 2.721328 11.277814 2.156389 9.523184 46 H 7.544363 4.025678 8.785933 2.139168 7.330895 47 H 10.825737 5.057554 13.115258 3.397044 10.980247 48 H 9.665476 5.881908 11.063441 3.397907 9.161461 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116870 8.060036 7.491154 8.366734 33 H 5.700690 4.999907 6.808016 6.231174 7.041220 34 H 6.923216 6.443576 8.159210 7.755430 8.531046 35 H 6.172970 4.573585 7.098137 5.754549 6.922979 36 H 7.650985 6.267257 8.691248 7.495996 8.627378 37 H 6.514729 5.462665 7.588453 6.702669 7.674087 38 H 6.891044 5.291639 7.754817 6.369220 7.531048 39 H 8.694441 6.920979 9.574784 7.990992 9.265934 40 H 11.121558 10.208028 12.351329 11.532260 12.544075 41 H 11.112944 9.385149 12.036477 10.454520 11.740952 42 H 9.187467 8.623298 10.347441 9.848582 10.652787 43 H 2.910397 4.307470 4.243382 5.305606 5.282748 44 H 9.823142 8.485960 10.599467 9.368275 10.394123 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358968 3.320349 0.000000 34 H 9.900631 2.562847 1.772888 0.000000 35 H 8.158436 3.051447 4.241235 4.684682 0.000000 36 H 9.896334 2.503581 4.718173 4.514448 1.770872 37 H 8.971567 2.478921 4.893475 4.822194 1.768347 38 H 8.703077 4.021760 2.542103 3.481319 3.451791 39 H 10.411937 4.275018 4.487695 4.651913 3.447654 40 H 13.897062 4.515764 6.118435 4.701824 6.460995 41 H 12.878496 5.762695 6.552190 6.205031 5.489080 42 H 11.953125 4.685811 3.631676 2.541025 6.706772 43 H 6.615915 5.155742 4.595135 5.162650 5.902283 44 H 11.418325 6.842988 4.766718 5.174416 7.102112 45 H 4.570566 6.835342 5.862764 6.895503 6.658341 46 H 4.585395 5.543556 4.556137 5.982381 3.686112 47 H 2.667186 8.938092 7.672376 8.974651 8.124960 48 H 2.667297 8.013396 6.747088 8.315354 5.951550 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791240 0.000000 39 H 3.055468 4.604987 2.384970 0.000000 40 H 4.984566 6.186024 5.968015 4.938624 0.000000 41 H 4.434156 6.199491 4.709916 2.494029 4.285751 42 H 6.207918 6.989134 4.556785 5.337877 4.230134 43 H 6.830527 5.666498 6.564176 8.234038 9.338803 44 H 7.101547 8.264565 3.739655 4.574146 6.584472 45 H 7.986010 6.764721 7.383889 9.193932 11.159239 46 H 5.410216 4.809928 4.430635 5.916716 9.453766 47 H 9.686119 8.518117 8.764750 10.624360 13.251025 48 H 7.716446 7.080902 6.490708 7.973186 11.870888 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392406 7.465841 0.000000 44 H 5.474058 4.155701 9.290446 0.000000 45 H 11.551902 9.162438 2.247659 10.213618 0.000000 46 H 8.373068 8.100964 4.775008 7.773886 4.281633 47 H 13.082134 11.137037 4.691919 11.499541 2.448972 48 H 10.396503 10.303264 6.323596 9.415089 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899124 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649085118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250890232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3320 1623. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 -0.000003316 -0.000002109 2 9 0.000000384 -0.000003455 -0.000000896 3 9 0.000000151 -0.000000145 -0.000000586 4 8 -0.000000142 0.000001307 0.000000580 5 7 -0.000000334 -0.000001778 0.000002768 6 7 0.000000500 0.000000168 -0.000001572 7 7 -0.000001136 -0.000000316 0.000004232 8 7 -0.000001140 -0.000002037 0.000004857 9 7 -0.000000427 0.000005176 0.000000471 10 6 0.000000111 -0.000000257 -0.000000012 11 6 0.000000446 -0.000000572 -0.000001928 12 6 -0.000000296 -0.000001661 0.000001393 13 6 0.000000016 -0.000000342 -0.000000222 14 6 0.000000658 0.000000961 -0.000003200 15 6 0.000000256 -0.000001069 -0.000001540 16 6 0.000000189 -0.000001892 -0.000000527 17 6 -0.000000080 0.000001319 0.000000139 18 6 0.000000336 -0.000000638 -0.000001148 19 6 0.000000367 -0.000001820 -0.000000723 20 6 -0.000000120 0.000001406 -0.000000024 21 6 -0.000000550 -0.000003138 0.000003802 22 6 0.000000578 -0.000002425 -0.000001750 23 6 0.000000117 -0.000000157 -0.000000579 24 6 0.000000220 0.000000582 -0.000000916 25 6 -0.000001149 -0.000000575 0.000005302 26 6 0.000000206 -0.000000118 -0.000001045 27 6 -0.000000027 0.000002470 -0.000000511 28 6 0.000000081 0.000001040 -0.000000562 29 6 -0.000000269 0.000003645 -0.000000215 30 6 -0.000000164 0.000002962 -0.000000106 31 6 -0.000000181 0.000003985 0.000000183 32 1 0.000000657 -0.000001908 -0.000002417 33 1 -0.000000299 -0.000001682 0.000001731 34 1 0.000000029 -0.000003266 0.000000747 35 1 0.000000495 0.000002250 -0.000002646 36 1 0.000000676 0.000001343 -0.000003260 37 1 0.000000997 0.000000729 -0.000004499 38 1 -0.000000586 0.000001407 0.000001918 39 1 -0.000000261 0.000002606 0.000000456 40 1 0.000000414 -0.000003101 -0.000001086 41 1 -0.000000189 0.000002703 0.000000174 42 1 -0.000000510 -0.000004417 0.000003183 43 1 0.000000565 -0.000003408 -0.000001749 44 1 -0.000001483 0.000000378 0.000006288 45 1 0.000000396 -0.000001540 -0.000001347 46 1 -0.000000041 0.000002991 -0.000000512 47 1 0.000000126 0.000000520 -0.000000687 48 1 -0.000000324 0.000005085 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000053 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 19 20 46 DE= -2.73D-11 DEPred=-1.60D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00117 0.00256 0.00351 0.00370 0.00632 Eigenvalues --- 0.00788 0.00991 0.01377 0.01445 0.01592 Eigenvalues --- 0.01739 0.01860 0.01941 0.02105 0.02121 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02232 Eigenvalues --- 0.02234 0.02245 0.02257 0.02271 0.02285 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02466 Eigenvalues --- 0.02499 0.02537 0.02760 0.03203 0.04024 Eigenvalues --- 0.04915 0.04959 0.05155 0.05530 0.05670 Eigenvalues --- 0.05747 0.05883 0.05965 0.06321 0.06528 Eigenvalues --- 0.07711 0.08185 0.08501 0.09286 0.12379 Eigenvalues --- 0.15067 0.15314 0.15544 0.15916 0.15987 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16027 0.16053 0.16071 0.16707 0.17165 Eigenvalues --- 0.17785 0.19408 0.20126 0.21929 0.22050 Eigenvalues --- 0.22596 0.22963 0.23164 0.23911 0.24021 Eigenvalues --- 0.24205 0.24504 0.24741 0.25000 0.25044 Eigenvalues --- 0.25162 0.25861 0.26033 0.26840 0.27792 Eigenvalues --- 0.28665 0.29358 0.29843 0.30446 0.31625 Eigenvalues --- 0.33203 0.33745 0.34215 0.34906 0.34971 Eigenvalues --- 0.35016 0.35083 0.35281 0.35492 0.35778 Eigenvalues --- 0.35935 0.35945 0.35980 0.36025 0.36076 Eigenvalues --- 0.36165 0.36357 0.36505 0.36508 0.36727 Eigenvalues --- 0.37255 0.41353 0.42278 0.42966 0.43317 Eigenvalues --- 0.43700 0.44632 0.45937 0.46210 0.47022 Eigenvalues --- 0.47243 0.47450 0.48071 0.48280 0.48353 Eigenvalues --- 0.48660 0.49912 0.50201 0.50989 0.52585 Eigenvalues --- 0.53428 0.53818 0.55951 0.57262 0.60841 Eigenvalues --- 0.64437 0.65797 1.28152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.60048016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46865 0.53135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 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D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 -0.00000 0.00000 -3.13869 D87 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00004 -0.00000 0.00004 -3.06200 D90 0.07933 0.00000 0.00004 -0.00000 0.00004 0.07936 D91 0.08228 0.00000 0.00004 -0.00000 0.00004 0.08232 D92 -3.05955 0.00000 0.00004 -0.00000 0.00004 -3.05951 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 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 0.000029 0.000004 NO Predicted change in Energy=-1.704108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568455 2.601295 2 9 0 -3.556835 -0.948631 1.732522 3 9 0 -6.924170 -0.956232 -1.508436 4 8 0 -0.782462 0.317866 -1.213063 5 7 0 -2.185514 1.986128 0.811772 6 7 0 1.563810 -1.043261 0.235928 7 7 0 -1.977167 2.728113 -0.296798 8 7 0 -3.799981 3.456472 0.806330 9 7 0 8.661252 0.770474 -1.745181 10 6 0 -1.503146 -0.183677 -0.114880 11 6 0 -0.863790 -1.545506 0.272734 12 6 0 -1.377438 0.813514 1.056465 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773885 -2.473139 -0.935637 15 6 0 0.492090 -1.363913 0.888202 16 6 0 -3.929419 -0.769890 0.444907 17 6 0 -3.407403 -0.218018 -1.795944 18 6 0 2.656645 -0.934457 1.064372 19 6 0 -5.260752 -0.965002 0.137145 20 6 0 -4.734534 -0.403546 -2.158104 21 6 0 -3.281056 2.423673 1.445413 22 6 0 2.397081 -1.182595 2.384952 23 6 0 -5.637963 -0.774182 -1.179999 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970375 3.596938 -0.251952 26 6 0 5.120800 -0.537383 1.252844 27 6 0 4.031237 -0.254659 -0.876976 28 6 0 6.331901 -0.191528 0.686079 29 6 0 5.237736 0.091856 -1.455185 30 6 0 6.396813 0.125700 -0.674841 31 6 0 7.646045 0.481594 -1.265310 32 1 0 -1.518437 -1.986328 1.025278 33 1 0 -0.334413 1.113622 1.139826 34 1 0 -1.701169 0.378217 1.996733 35 1 0 -0.098826 -2.050050 -1.675087 36 1 0 -1.754764 -2.608260 -1.388282 37 1 0 -0.394644 -3.447281 -0.632355 38 1 0 -1.022495 1.255018 -1.303298 39 1 0 -2.679152 0.066379 -2.540514 40 1 0 -5.972092 -1.251210 0.896127 41 1 0 -5.068068 -0.265304 -3.175530 42 1 0 -3.649180 1.970919 2.350783 43 1 0 3.071653 -1.160834 3.223306 44 1 0 -3.091762 4.355836 -1.006494 45 1 0 5.088266 -0.786900 2.303831 46 1 0 3.129396 -0.282529 -1.469871 47 1 0 7.228762 -0.167787 1.287739 48 1 0 5.289341 0.337070 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521008 4.240003 6.279423 0.000000 5 N 4.941978 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075261 4.854506 7 N 5.853851 4.486863 6.286120 2.841858 1.350139 8 N 7.008937 4.507980 5.881382 4.799398 2.183677 9 N 9.329282 12.819181 15.682569 9.469517 11.210181 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384609 3.809194 12 C 3.544490 2.883050 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289310 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249317 9.920274 4.310740 5.660400 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585653 21 C 5.786124 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030565 5.789290 23 C 7.460994 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622819 11.064994 5.108621 6.659113 25 C 6.973056 4.994424 6.159757 4.057464 2.083801 26 C 4.693866 8.700608 12.364522 6.454506 7.742408 27 C 4.962487 8.054187 10.995994 4.859263 6.820630 28 C 6.064791 9.972731 13.458235 7.381083 8.792289 29 C 6.276922 9.412150 12.207100 6.029303 7.989493 30 C 6.749111 10.296829 13.390819 7.201986 8.906601 31 C 8.172087 11.684908 14.643006 8.430259 10.160583 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239405 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978227 6.914443 2.507558 5.179716 36 H 4.821291 3.967524 5.428295 3.088412 5.112161 37 H 3.909527 4.672831 7.043263 3.829354 5.900394 38 H 5.132304 4.527157 6.305670 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894475 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410789 42 H 5.647602 2.985723 5.846994 4.863297 2.123937 43 H 2.442976 6.797376 11.061090 6.059878 6.584578 44 H 7.926613 5.987977 6.569426 4.656258 3.121360 45 H 4.423411 8.665468 12.603994 6.932135 7.926146 46 H 4.890312 7.443433 10.076188 3.965988 6.212967 47 H 6.762499 10.822969 14.448035 8.406520 9.669255 48 H 7.097244 9.893113 12.322248 6.207985 8.342724 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588683 10.913576 13.000274 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573771 2.420059 3.593955 10.422398 1.543450 13 C 4.635002 3.282229 4.147052 11.755470 1.526407 14 C 2.980257 5.376711 6.881279 10.009905 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073996 4.243762 12.872227 2.558087 17 C 5.433461 3.601764 4.519715 12.109176 2.540345 18 C 1.375662 6.061305 7.812481 6.845122 4.388413 19 C 6.825726 4.960781 4.704370 14.155467 3.846244 20 C 6.768291 4.568898 4.955906 13.453473 3.829488 21 C 6.079080 2.197296 1.320752 12.471235 3.520476 22 C 2.309125 6.451315 7.900416 7.753214 4.739068 23 C 7.344575 5.142717 5.022162 14.393504 4.310439 24 C 2.447950 6.832030 8.743931 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062893 4.057659 26 C 3.733926 7.965299 9.784201 4.820109 6.772920 27 C 2.819334 6.733087 8.828023 4.820966 5.587059 28 C 4.864440 8.861770 10.769281 3.501764 7.875885 29 C 4.200724 7.768304 9.905323 3.502154 6.878360 30 C 5.055085 8.777187 10.828782 2.586319 7.925820 31 C 6.447672 9.929304 12.006378 1.159471 9.245203 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012047 2.714610 4.196466 9.453201 2.150165 34 H 3.972546 3.295220 3.911232 11.024317 2.194048 35 H 2.725795 5.315890 7.083626 9.203219 2.808862 36 H 4.012508 5.451393 6.766108 10.956123 2.750176 37 H 3.220057 6.383766 7.831216 10.051721 3.485350 38 H 3.786856 2.023475 4.124483 9.705926 1.926968 39 H 5.190632 3.551321 4.893910 11.390043 2.707253 40 H 7.567624 5.763463 5.185403 15.006615 4.704598 41 H 7.498338 5.176999 5.595969 13.842434 4.699245 42 H 6.382254 3.221592 2.148243 13.029380 3.915001 43 H 3.348409 7.280496 8.624421 7.723952 5.746921 44 H 7.236588 2.096538 2.144005 12.309908 4.891406 45 H 4.094353 8.308967 9.962412 5.620155 7.047039 46 H 2.437113 6.042934 8.196187 5.637911 4.827652 47 H 5.827902 9.779884 11.618958 3.482954 8.843858 48 H 4.827374 7.962424 10.164574 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538019 6.991659 5.288684 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147540 6.640074 8.275350 6.579051 4.716044 27 C 5.191282 5.842342 7.011913 5.292853 4.107537 28 C 7.333627 7.783393 9.376164 7.637271 5.959760 29 C 6.549449 7.112644 8.277421 6.556577 5.489251 30 C 7.510471 7.994341 9.381567 7.631571 6.287114 31 C 8.882117 9.323308 10.679008 8.929409 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715922 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334651 6.776620 8.535248 6.906690 4.843737 46 H 4.536223 5.281594 6.177570 4.507746 3.699362 47 H 8.271502 8.665052 10.352894 8.619768 6.853692 48 H 7.009063 7.573951 8.532539 6.864859 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832168 4.136893 4.805320 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885411 7.713647 1.466523 9.229004 9.082049 25 C 4.524883 4.138694 7.343678 5.119426 4.769649 26 C 9.089186 9.062414 2.503048 10.450085 10.429770 27 C 8.086093 7.495280 2.473957 9.374119 8.860147 28 C 10.280436 10.050632 3.768628 11.631389 11.428050 29 C 9.401579 8.657400 3.750135 10.671023 10.009281 30 C 10.425305 9.874091 4.258832 11.736600 11.242200 31 C 11.767856 11.088271 5.685661 13.063114 12.444248 32 H 2.762135 3.828108 4.305725 3.979549 4.793997 33 H 4.117597 4.453682 3.625845 5.440117 5.704315 34 H 2.948121 4.201325 4.645745 4.234731 5.203377 35 H 4.561428 3.783864 4.042500 5.577364 4.943083 36 H 3.386637 2.934393 5.317674 4.161631 3.785818 37 H 4.563283 4.567143 4.301573 5.516597 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695236 7.061125 4.014597 5.210196 43 H 7.542370 8.249845 2.210084 8.887728 9.511551 44 H 5.392708 4.652203 8.082071 5.858648 5.164942 45 H 9.207309 9.450300 2.733279 10.574896 10.795519 46 H 7.330128 6.545245 2.659115 8.569881 7.894917 47 H 11.206155 11.074278 4.641329 12.567712 12.451902 48 H 9.742653 8.743328 4.614765 10.953837 10.057221 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889506 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204228 8.115834 0.000000 26 C 8.910450 3.019373 11.032940 1.398951 9.210002 27 C 8.126290 3.764533 9.687887 1.398626 8.015487 28 C 9.991237 4.398999 12.128453 2.417414 10.087851 29 C 9.296272 4.943702 10.913596 2.418030 9.005913 30 C 10.170413 5.203059 12.078940 2.792512 9.998627 31 C 11.424589 6.606479 13.343505 4.219359 11.110385 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779419 6.088763 4.654236 3.879717 34 H 2.642705 4.402555 5.188256 5.930555 4.126456 35 H 6.314927 4.844166 5.705697 4.822753 6.493041 36 H 5.973253 5.788578 4.299588 6.342467 6.424441 37 H 6.864153 4.693257 5.910817 5.330213 7.510001 38 H 3.744632 5.589154 5.043352 5.593856 3.222446 39 H 4.669769 7.182499 3.363347 7.317104 4.217485 40 H 4.587826 8.500845 2.156269 9.957267 5.816608 41 H 5.637120 9.353546 2.136792 9.739873 5.278687 42 H 1.077124 6.819317 4.894615 8.231683 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439189 44 H 3.127448 8.503148 5.729775 8.726132 1.077030 45 H 9.005010 2.721329 11.277819 2.156389 9.523222 46 H 7.544290 4.025675 8.785917 2.139168 7.330812 47 H 10.825747 5.057554 13.115260 3.397043 10.980264 48 H 9.665402 5.881907 11.063425 3.397907 9.161375 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700696 4.999859 6.808014 6.231126 7.041194 34 H 6.923218 6.443541 8.159206 7.755394 8.531024 35 H 6.172960 4.573602 7.098131 5.754565 6.922984 36 H 7.650978 6.267271 8.691245 7.496010 8.627384 37 H 6.514722 5.462701 7.588452 6.702704 7.674104 38 H 6.891055 5.291605 7.754822 6.369184 7.531032 39 H 8.694443 6.920964 9.574785 7.990977 9.265926 40 H 11.121558 10.208017 12.351328 11.532248 12.544068 41 H 11.112945 9.385138 12.036477 10.454509 11.740947 42 H 9.187470 8.623250 10.347435 9.848530 10.652756 43 H 2.910398 4.307467 4.243383 5.305603 5.282746 44 H 9.823155 8.485903 10.599470 9.368212 10.394090 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358939 3.320350 0.000000 34 H 9.900607 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503582 4.718171 4.514449 1.770872 37 H 8.971587 2.478920 4.893474 4.822193 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451791 39 H 10.411928 4.275014 4.487697 4.651915 3.447653 40 H 13.897053 4.515764 6.118435 4.701824 6.461001 41 H 12.878489 5.762690 6.552192 6.205033 5.489081 42 H 11.953089 4.685811 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595141 5.162652 5.902278 44 H 11.418286 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835338 5.862793 6.895522 6.658322 46 H 4.585395 5.543560 4.556065 5.982331 3.686145 47 H 2.667186 8.938091 7.672386 8.974656 8.124949 48 H 2.667297 8.013400 6.747024 8.315307 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604981 2.384969 0.000000 40 H 4.984573 6.186026 5.968012 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207922 6.989134 4.556786 5.337885 4.230136 43 H 6.830526 5.666495 6.564185 8.234041 9.338803 44 H 7.101546 8.264566 3.739657 4.574157 6.584469 45 H 7.985995 6.764696 7.383915 9.193941 11.159244 46 H 5.410241 4.809984 4.430575 5.916692 9.453749 47 H 9.686111 8.518108 8.764764 10.624364 13.251027 48 H 7.716468 7.080951 6.490655 7.973164 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465840 0.000000 44 H 5.474069 4.155702 9.290454 0.000000 45 H 11.551908 9.162463 2.247664 10.213659 0.000000 46 H 8.373052 8.100896 4.775004 7.773799 4.281633 47 H 13.082137 11.137044 4.691921 11.499560 2.448972 48 H 10.396487 10.303195 6.323592 9.414997 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652546304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254351465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2390 759. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003292 -0.000002045 2 9 0.000000403 -0.000003471 -0.000000863 3 9 0.000000151 -0.000000139 -0.000000616 4 8 -0.000000233 0.000001388 0.000000620 5 7 -0.000000714 -0.000001722 0.000003017 6 7 0.000000291 0.000000171 -0.000001431 7 7 -0.000000862 -0.000000208 0.000003985 8 7 -0.000001078 -0.000002355 0.000005242 9 7 -0.000000424 0.000005071 0.000000498 10 6 0.000000008 -0.000000334 0.000000025 11 6 0.000000483 -0.000000669 -0.000001912 12 6 -0.000000196 -0.000001880 0.000001361 13 6 0.000000059 -0.000000279 -0.000000168 14 6 0.000000683 0.000001033 -0.000003160 15 6 0.000000494 -0.000001041 -0.000001747 16 6 0.000000245 -0.000001838 -0.000000616 17 6 -0.000000091 0.000001361 0.000000129 18 6 0.000000321 -0.000000621 -0.000001363 19 6 0.000000285 -0.000001852 -0.000000756 20 6 -0.000000077 0.000001431 -0.000000045 21 6 -0.000000664 -0.000003043 0.000003705 22 6 0.000000499 -0.000002487 -0.000001606 23 6 0.000000117 -0.000000187 -0.000000448 24 6 0.000000226 0.000000597 -0.000000970 25 6 -0.000001128 -0.000000625 0.000005159 26 6 0.000000229 -0.000000078 -0.000000995 27 6 -0.000000010 0.000002447 -0.000000540 28 6 0.000000083 0.000001071 -0.000000633 29 6 -0.000000145 0.000003611 -0.000000148 30 6 -0.000000141 0.000002925 -0.000000228 31 6 -0.000000295 0.000004131 0.000000191 32 1 0.000000681 -0.000001877 -0.000002430 33 1 -0.000000287 -0.000001658 0.000001670 34 1 0.000000011 -0.000003243 0.000000764 35 1 0.000000470 0.000002228 -0.000002625 36 1 0.000000684 0.000001326 -0.000003259 37 1 0.000001003 0.000000732 -0.000004507 38 1 -0.000000530 0.000001453 0.000001914 39 1 -0.000000248 0.000002601 0.000000432 40 1 0.000000440 -0.000003101 -0.000001092 41 1 -0.000000204 0.000002706 0.000000174 42 1 -0.000000454 -0.000004312 0.000003041 43 1 0.000000596 -0.000003407 -0.000001678 44 1 -0.000001490 0.000000408 0.000006270 45 1 0.000000400 -0.000001513 -0.000001335 46 1 -0.000000062 0.000002963 -0.000000496 47 1 0.000000132 0.000000539 -0.000000665 48 1 -0.000000330 0.000005044 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000021 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 19 20 47 DE= 1.50D-11 DEPred=-1.70D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00237 0.00333 0.00370 0.00627 Eigenvalues --- 0.00793 0.00988 0.01381 0.01446 0.01593 Eigenvalues --- 0.01737 0.01860 0.01941 0.02106 0.02122 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02232 Eigenvalues --- 0.02233 0.02245 0.02258 0.02271 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02467 Eigenvalues --- 0.02501 0.02537 0.02758 0.03205 0.04037 Eigenvalues --- 0.04920 0.04960 0.05180 0.05533 0.05670 Eigenvalues --- 0.05749 0.05875 0.05960 0.06323 0.06552 Eigenvalues --- 0.07727 0.08199 0.08501 0.09305 0.12374 Eigenvalues --- 0.15136 0.15307 0.15554 0.15906 0.15988 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16026 0.16055 0.16072 0.16692 0.17186 Eigenvalues --- 0.17844 0.19463 0.20122 0.21919 0.22050 Eigenvalues --- 0.22598 0.23051 0.23159 0.23976 0.24043 Eigenvalues --- 0.24179 0.24516 0.24744 0.24997 0.25040 Eigenvalues --- 0.25165 0.25869 0.26045 0.26863 0.27858 Eigenvalues --- 0.28691 0.29347 0.29873 0.30426 0.31809 Eigenvalues --- 0.33206 0.33752 0.34265 0.34872 0.34971 Eigenvalues --- 0.35022 0.35064 0.35287 0.35492 0.35773 Eigenvalues --- 0.35933 0.35939 0.35973 0.36022 0.36074 Eigenvalues --- 0.36161 0.36368 0.36507 0.36520 0.36734 Eigenvalues --- 0.37239 0.41357 0.42294 0.42970 0.43350 Eigenvalues --- 0.43761 0.44663 0.46027 0.46196 0.47026 Eigenvalues --- 0.47237 0.47462 0.48085 0.48289 0.48343 Eigenvalues --- 0.48652 0.49976 0.50192 0.50820 0.52692 Eigenvalues --- 0.53433 0.53862 0.55907 0.57258 0.61001 Eigenvalues --- 0.64364 0.65835 1.28137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.39652753D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63043 0.36957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 -0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 -0.00000 0.00000 -0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 0.00000 1.89513 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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 0.000011 0.000004 NO Predicted change in Energy=-4.407440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568449 2.601294 2 9 0 -3.556836 -0.948638 1.732519 3 9 0 -6.924169 -0.956234 -1.508440 4 8 0 -0.782463 0.317873 -1.213060 5 7 0 -2.185519 1.986127 0.811778 6 7 0 1.563812 -1.043259 0.235926 7 7 0 -1.977172 2.728116 -0.296789 8 7 0 -3.799989 3.456468 0.806338 9 7 0 8.661258 0.770459 -1.745183 10 6 0 -1.503147 -0.183674 -0.114879 11 6 0 -0.863789 -1.545504 0.272732 12 6 0 -1.377442 0.813514 1.056468 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773883 -2.473133 -0.935641 15 6 0 0.492091 -1.363910 0.888200 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407403 -0.218012 -1.795944 18 6 0 2.656646 -0.934454 1.064371 19 6 0 -5.260752 -0.965007 0.137142 20 6 0 -4.734533 -0.403542 -2.158105 21 6 0 -3.281063 2.423668 1.445419 22 6 0 2.397081 -1.182589 2.384950 23 6 0 -5.637962 -0.774182 -1.180002 24 6 0 3.953443 -0.572926 0.482731 25 6 0 -2.970382 3.596939 -0.251943 26 6 0 5.120799 -0.537366 1.252847 27 6 0 4.031244 -0.254678 -0.876982 28 6 0 6.331901 -0.191515 0.686082 29 6 0 5.237744 0.091832 -1.455191 30 6 0 6.396817 0.125692 -0.674843 31 6 0 7.646050 0.481582 -1.265312 32 1 0 -1.518435 -1.986328 1.025276 33 1 0 -0.334417 1.113624 1.139832 34 1 0 -1.701172 0.378213 1.996736 35 1 0 -0.098825 -2.050041 -1.675090 36 1 0 -1.754762 -2.608255 -1.388286 37 1 0 -0.394640 -3.447275 -0.632361 38 1 0 -1.022497 1.255025 -1.303293 39 1 0 -2.679152 0.066388 -2.540513 40 1 0 -5.972092 -1.251218 0.896122 41 1 0 -5.068067 -0.265296 -3.175531 42 1 0 -3.649187 1.970911 2.350787 43 1 0 3.071652 -1.160828 3.223305 44 1 0 -3.091769 4.355839 -1.006482 45 1 0 5.088261 -0.786866 2.303837 46 1 0 3.129405 -0.282561 -1.469880 47 1 0 7.228759 -0.167761 1.287745 48 1 0 5.289352 0.337030 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941973 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075263 4.854510 7 N 5.853845 4.486864 6.286120 2.841858 1.350139 8 N 7.008932 4.507981 5.881381 4.799397 2.183677 9 N 9.329282 12.819186 15.682572 9.469523 11.210195 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786119 3.395721 5.781111 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622822 11.064995 5.108623 6.659120 25 C 6.973050 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700608 12.364522 6.454504 7.742405 27 C 4.962488 8.054193 10.995998 4.859273 6.820649 28 C 6.064790 9.972732 13.458235 7.381083 8.792290 29 C 6.276922 9.412157 12.207104 6.029312 7.989514 30 C 6.749112 10.296834 13.390822 7.201990 8.906613 31 C 8.172087 11.684913 14.643009 8.430265 10.160596 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914441 2.507558 5.179716 36 H 4.821292 3.967521 5.428294 3.088413 5.112160 37 H 3.909531 4.672829 7.043262 3.829354 5.900394 38 H 5.132300 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647598 2.985724 5.846992 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059875 6.584576 44 H 7.926608 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665465 12.603992 6.932129 7.926135 46 H 4.890313 7.443443 10.076193 3.966004 6.212997 47 H 6.762498 10.822969 14.448034 8.406517 9.669251 48 H 7.097245 9.893122 12.322254 6.207999 8.342753 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913591 13.000292 0.000000 10 C 3.204401 2.955725 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573775 2.420059 3.593955 10.422409 1.543450 13 C 4.635003 3.282229 4.147051 11.755475 1.526407 14 C 2.980256 5.376712 6.881278 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243762 12.872231 2.558087 17 C 5.433462 3.601763 4.519713 12.109180 2.540345 18 C 1.375662 6.061307 7.812484 6.845122 4.388414 19 C 6.825727 4.960781 4.704370 14.155471 3.846244 20 C 6.768292 4.568897 4.955903 13.453476 3.829488 21 C 6.079085 2.197296 1.320752 12.471250 3.520476 22 C 2.309125 6.451312 7.900414 7.753214 4.739067 23 C 7.344576 5.142717 5.022161 14.393507 4.310439 24 C 2.447950 6.832036 8.743938 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062911 4.057659 26 C 3.733927 7.965295 9.784198 4.820108 6.772919 27 C 2.819334 6.733108 8.828045 4.820966 5.587068 28 C 4.864441 8.861770 10.769282 3.501764 7.875886 29 C 4.200724 7.768326 9.905347 3.502154 6.878368 30 C 5.055085 8.777199 10.828796 2.586319 7.925825 31 C 6.447673 9.929318 12.006394 1.159471 9.245208 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012053 2.714610 4.196466 9.453214 2.150165 34 H 3.972550 3.295220 3.911232 11.024327 2.194048 35 H 2.725794 5.315890 7.083625 9.203217 2.808862 36 H 4.012507 5.451393 6.766107 10.956120 2.750176 37 H 3.220054 6.383766 7.831215 10.051714 3.485350 38 H 3.786858 2.023476 4.124483 9.705935 1.926969 39 H 5.190633 3.551320 4.893908 11.390047 2.707253 40 H 7.567625 5.763464 5.185403 15.006619 4.704598 41 H 7.498338 5.176998 5.595966 13.842437 4.699245 42 H 6.382258 3.221592 2.148243 13.029395 3.915001 43 H 3.348409 7.280492 8.624419 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309926 4.891406 45 H 4.094354 8.308953 9.962398 5.620155 7.047034 46 H 2.437113 6.042967 8.196219 5.637911 4.827665 47 H 5.827902 9.779878 11.618953 3.482954 8.843856 48 H 4.827374 7.962456 10.164608 3.483763 7.219911 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538025 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640073 8.275349 6.579053 4.716045 27 C 5.191283 5.842358 7.011920 5.292846 4.107537 28 C 7.333627 7.783395 9.376164 7.637272 5.959760 29 C 6.549449 7.112660 8.277428 6.556571 5.489252 30 C 7.510472 7.994350 9.381571 7.631569 6.287114 31 C 8.882118 9.323318 10.679012 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586180 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230370 5.514560 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334652 6.776611 8.535245 6.906696 4.843737 46 H 4.536223 5.281618 6.177580 4.507735 3.699362 47 H 8.271502 8.665049 10.352893 8.619771 6.853693 48 H 7.009064 7.573972 8.532548 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832172 4.136892 4.805318 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885413 7.713648 1.466523 9.229005 9.082050 25 C 4.524883 4.138693 7.343680 5.119427 4.769647 26 C 9.089185 9.062413 2.503048 10.450085 10.429769 27 C 8.086098 7.495285 2.473957 9.374124 8.860151 28 C 10.280437 10.050632 3.768628 11.631390 11.428050 29 C 9.401586 8.657406 3.750136 10.671028 10.009285 30 C 10.425309 9.874094 4.258832 11.736603 11.242202 31 C 11.767860 11.088275 5.685661 13.063118 12.444251 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645748 4.234730 5.203377 35 H 4.561426 3.783863 4.042500 5.577363 4.943081 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061129 4.014596 5.210193 43 H 7.542370 8.249843 2.210084 8.887728 9.511551 44 H 5.392709 4.652202 8.082073 5.858648 5.164941 45 H 9.207306 9.450297 2.733279 10.574894 10.795516 46 H 7.330136 6.545254 2.659115 8.569889 7.894924 47 H 11.206154 11.074277 4.641329 12.567712 12.451901 48 H 9.742661 8.743337 4.614766 10.953845 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889513 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204227 8.115840 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.209998 27 C 8.126310 3.764533 9.687891 1.398626 8.015509 28 C 9.991239 4.398999 12.128454 2.417414 10.087851 29 C 9.296293 4.943703 10.913601 2.418031 9.005937 30 C 10.170426 5.203059 12.078943 2.792512 9.998640 31 C 11.424604 6.606479 13.343508 4.219360 11.110401 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654242 3.879717 34 H 2.642705 4.402555 5.188255 5.930560 4.126456 35 H 6.314926 4.844167 5.705696 4.822752 6.493040 36 H 5.973251 5.788578 4.299586 6.342466 6.424441 37 H 6.864152 4.693259 5.910817 5.330210 7.510001 38 H 3.744632 5.589151 5.043352 5.593859 3.222446 39 H 4.669767 7.182497 3.363347 7.317105 4.217483 40 H 4.587826 8.500845 2.156269 9.957269 5.816609 41 H 5.637117 9.353545 2.136792 9.739874 5.278685 42 H 1.077124 6.819317 4.894613 8.231690 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439186 44 H 3.127449 8.503145 5.729775 8.726138 1.077030 45 H 9.004999 2.721328 11.277817 2.156389 9.523208 46 H 7.544319 4.025676 8.785923 2.139168 7.330845 47 H 10.825744 5.057554 13.115259 3.397043 10.980258 48 H 9.665431 5.881907 11.063431 3.397907 9.161410 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999878 6.808015 6.231145 7.041204 34 H 6.923217 6.443555 8.159207 7.755409 8.531033 35 H 6.172963 4.573595 7.098133 5.754558 6.922982 36 H 7.650981 6.267266 8.691246 7.496005 8.627382 37 H 6.514725 5.462688 7.588453 6.702691 7.674099 38 H 6.891051 5.291619 7.754821 6.369199 7.531039 39 H 8.694442 6.920970 9.574784 7.990982 9.265929 40 H 11.121558 10.208022 12.351329 11.532253 12.544071 41 H 11.112944 9.385142 12.036476 10.454513 11.740949 42 H 9.187469 8.623269 10.347437 9.848551 10.652768 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823151 8.485926 10.599470 9.368238 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358950 3.320349 0.000000 34 H 9.900617 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971580 2.478920 4.893475 4.822193 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411932 4.275015 4.487697 4.651914 3.447653 40 H 13.897057 4.515764 6.118435 4.701824 6.460999 41 H 12.878492 5.762691 6.552192 6.205033 5.489080 42 H 11.953103 4.685811 3.631674 2.541024 6.706774 43 H 6.615914 5.155743 4.595138 5.162652 5.902280 44 H 11.418302 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862782 6.895515 6.658329 46 H 4.585395 5.543559 4.556094 5.982351 3.686132 47 H 2.667186 8.938091 7.672382 8.974654 8.124953 48 H 2.667297 8.013399 6.747050 8.315325 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337883 4.230135 43 H 6.830527 5.666497 6.564182 8.234039 9.338804 44 H 7.101547 8.264566 3.739657 4.574155 6.584470 45 H 7.986000 6.764706 7.383906 9.193937 11.159242 46 H 5.410231 4.809964 4.430599 5.916701 9.453756 47 H 9.686114 8.518112 8.764760 10.624362 13.251027 48 H 7.716460 7.080934 6.490677 7.973173 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474067 4.155702 9.290450 0.000000 45 H 11.551905 9.162453 2.247661 10.213644 0.000000 46 H 8.373058 8.100923 4.775005 7.773834 4.281633 47 H 13.082136 11.137041 4.691920 11.499554 2.448972 48 H 10.396493 10.303222 6.323593 9.415034 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650696021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252501178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 431. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003289 -0.000002078 2 9 0.000000405 -0.000003469 -0.000000860 3 9 0.000000148 -0.000000140 -0.000000613 4 8 -0.000000227 0.000001402 0.000000619 5 7 -0.000000579 -0.000001780 0.000002965 6 7 0.000000315 0.000000184 -0.000001445 7 7 -0.000000947 -0.000000241 0.000004011 8 7 -0.000001083 -0.000002279 0.000005127 9 7 -0.000000368 0.000005105 0.000000471 10 6 0.000000011 -0.000000328 0.000000022 11 6 0.000000485 -0.000000652 -0.000001909 12 6 -0.000000213 -0.000001869 0.000001361 13 6 0.000000061 -0.000000276 -0.000000176 14 6 0.000000675 0.000001025 -0.000003155 15 6 0.000000440 -0.000001071 -0.000001709 16 6 0.000000250 -0.000001846 -0.000000599 17 6 -0.000000107 0.000001354 0.000000110 18 6 0.000000356 -0.000000621 -0.000001299 19 6 0.000000271 -0.000001846 -0.000000757 20 6 -0.000000071 0.000001427 -0.000000036 21 6 -0.000000657 -0.000003016 0.000003698 22 6 0.000000514 -0.000002489 -0.000001645 23 6 0.000000126 -0.000000177 -0.000000472 24 6 0.000000195 0.000000589 -0.000000961 25 6 -0.000001146 -0.000000600 0.000005224 26 6 0.000000276 -0.000000092 -0.000000997 27 6 -0.000000007 0.000002469 -0.000000557 28 6 0.000000097 0.000001074 -0.000000726 29 6 -0.000000080 0.000003637 -0.000000109 30 6 -0.000000059 0.000002945 -0.000000226 31 6 -0.000000487 0.000004060 0.000000279 32 1 0.000000675 -0.000001874 -0.000002434 33 1 -0.000000293 -0.000001656 0.000001667 34 1 0.000000011 -0.000003247 0.000000780 35 1 0.000000479 0.000002234 -0.000002634 36 1 0.000000681 0.000001325 -0.000003261 37 1 0.000001005 0.000000727 -0.000004506 38 1 -0.000000526 0.000001438 0.000001916 39 1 -0.000000253 0.000002590 0.000000436 40 1 0.000000435 -0.000003097 -0.000001085 41 1 -0.000000199 0.000002700 0.000000178 42 1 -0.000000468 -0.000004335 0.000003094 43 1 0.000000592 -0.000003406 -0.000001687 44 1 -0.000001491 0.000000390 0.000006284 45 1 0.000000397 -0.000001543 -0.000001334 46 1 -0.000000073 0.000002986 -0.000000495 47 1 0.000000106 0.000000510 -0.000000670 48 1 -0.000000352 0.000005069 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000025 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 19 20 48 DE= 4.05D-11 DEPred=-4.41D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00255 0.00350 0.00383 0.00631 Eigenvalues --- 0.00787 0.00991 0.01376 0.01452 0.01593 Eigenvalues --- 0.01735 0.01860 0.01941 0.02105 0.02122 Eigenvalues --- 0.02180 0.02188 0.02193 0.02224 0.02231 Eigenvalues --- 0.02234 0.02245 0.02258 0.02272 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02467 Eigenvalues --- 0.02502 0.02537 0.02763 0.03205 0.04020 Eigenvalues --- 0.04932 0.04960 0.05158 0.05535 0.05669 Eigenvalues --- 0.05748 0.05887 0.05966 0.06326 0.06518 Eigenvalues --- 0.07718 0.08166 0.08515 0.09286 0.12392 Eigenvalues --- 0.15057 0.15313 0.15548 0.15911 0.15988 Eigenvalues --- 0.15993 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16027 0.16056 0.16071 0.16715 0.17170 Eigenvalues --- 0.17796 0.19444 0.20115 0.21926 0.22049 Eigenvalues --- 0.22585 0.22947 0.23164 0.23903 0.24026 Eigenvalues --- 0.24203 0.24511 0.24742 0.24998 0.25045 Eigenvalues --- 0.25166 0.25875 0.26056 0.26860 0.27809 Eigenvalues --- 0.28695 0.29377 0.29870 0.30466 0.31680 Eigenvalues --- 0.33218 0.33782 0.34221 0.34889 0.34971 Eigenvalues --- 0.35022 0.35071 0.35295 0.35501 0.35780 Eigenvalues --- 0.35936 0.35945 0.35976 0.36021 0.36074 Eigenvalues --- 0.36162 0.36365 0.36509 0.36521 0.36736 Eigenvalues --- 0.37340 0.41407 0.42308 0.42967 0.43321 Eigenvalues --- 0.43729 0.44605 0.45944 0.46166 0.47045 Eigenvalues --- 0.47236 0.47461 0.48076 0.48290 0.48345 Eigenvalues --- 0.48666 0.49964 0.50210 0.50991 0.52629 Eigenvalues --- 0.53430 0.53842 0.55949 0.57258 0.60847 Eigenvalues --- 0.64339 0.65831 1.28131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.32101514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13194700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 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0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 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0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.433854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568469 2.601302 2 9 0 -3.556833 -0.948609 1.732530 3 9 0 -6.924171 -0.956233 -1.508424 4 8 0 -0.782459 0.317847 -1.213069 5 7 0 -2.185500 1.986133 0.811753 6 7 0 1.563806 -1.043265 0.235936 7 7 0 -1.977148 2.728110 -0.296821 8 7 0 -3.799965 3.456479 0.806294 9 7 0 8.661234 0.770517 -1.745177 10 6 0 -1.503144 -0.183683 -0.114881 11 6 0 -0.863793 -1.545512 0.272743 12 6 0 -1.377429 0.813517 1.056454 13 6 0 -2.968397 -0.395097 -0.486707 14 6 0 -0.773891 -2.473154 -0.935621 15 6 0 0.492087 -1.363920 0.888210 16 6 0 -3.929418 -0.769880 0.444914 17 6 0 -3.407402 -0.218034 -1.795943 18 6 0 2.656642 -0.934465 1.064378 19 6 0 -5.260752 -0.964991 0.137156 20 6 0 -4.734534 -0.403562 -2.158100 21 6 0 -3.281044 2.423684 1.445387 22 6 0 2.397081 -1.182609 2.384957 23 6 0 -5.637963 -0.774184 -1.179990 24 6 0 3.953436 -0.572928 0.482737 25 6 0 -2.970355 3.596936 -0.251986 26 6 0 5.120808 -0.537447 1.252832 27 6 0 4.031216 -0.254587 -0.876955 28 6 0 6.331906 -0.191581 0.686067 29 6 0 5.237711 0.091939 -1.455164 30 6 0 6.396800 0.125721 -0.674837 31 6 0 7.646029 0.481627 -1.265306 32 1 0 -1.518443 -1.986326 1.025291 33 1 0 -0.334402 1.113621 1.139810 34 1 0 -1.701159 0.378230 1.996729 35 1 0 -0.098830 -2.050073 -1.675073 36 1 0 -1.754771 -2.608275 -1.388266 37 1 0 -0.394654 -3.447295 -0.632331 38 1 0 -1.022487 1.255000 -1.303312 39 1 0 -2.679151 0.066351 -2.540518 40 1 0 -5.972092 -1.251187 0.896142 41 1 0 -5.068069 -0.265330 -3.175527 42 1 0 -3.649171 1.970936 2.350759 43 1 0 3.071654 -1.160848 3.223310 44 1 0 -3.091738 4.355829 -1.006533 45 1 0 5.088286 -0.787026 2.303804 46 1 0 3.129364 -0.282410 -1.469836 47 1 0 7.228777 -0.167890 1.287713 48 1 0 5.289303 0.337210 -2.506055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521017 4.240002 6.279423 0.000000 5 N 4.941993 3.367654 6.041171 2.975165 0.000000 6 N 2.557707 5.335701 8.665802 3.075256 4.854494 7 N 5.853866 4.486862 6.286128 2.841858 1.350139 8 N 7.008953 4.507973 5.881379 4.799394 2.183677 9 N 9.329281 12.819165 15.682556 9.469497 11.210140 10 C 3.787840 2.866300 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344131 2.384610 3.809194 12 C 3.544505 2.883048 6.362151 2.398003 1.444952 13 C 4.969820 2.361704 4.123946 2.411269 2.822974 14 C 3.954005 4.145846 6.360433 2.804771 4.993115 15 C 1.743645 4.156815 7.804547 2.977949 4.289309 16 C 5.209069 1.352301 3.580335 3.719598 3.281986 17 C 6.196672 3.606410 3.604895 2.741758 3.626497 18 C 2.533756 6.249312 9.920271 4.310739 5.660393 19 C 6.519258 2.334273 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585657 21 C 5.786139 3.395713 5.781108 4.212466 1.339089 22 C 1.710648 5.994123 10.104227 5.030570 5.789296 23 C 7.460995 3.583894 1.339904 4.976901 4.848288 24 C 3.971890 7.622811 11.064989 5.108614 6.659097 25 C 6.973071 4.994421 6.159761 4.057462 2.083801 26 C 4.693867 8.700610 12.364524 6.454514 7.742424 27 C 4.962486 8.054164 10.995979 4.859230 6.820565 28 C 6.064791 9.972729 13.458234 7.381085 8.792294 29 C 6.276920 9.412127 12.207083 6.029269 7.989427 30 C 6.749111 10.296816 13.390810 7.201970 8.906568 31 C 8.172086 11.684893 14.642995 8.430241 10.160545 32 H 2.789243 2.394176 6.058276 3.295624 4.033732 33 H 3.239423 3.871456 7.397466 2.523896 2.072549 34 H 3.183864 2.296482 6.430144 3.339230 2.055263 35 H 4.385286 4.978229 6.914445 2.507557 5.179716 36 H 4.821287 3.967529 5.428295 3.088410 5.112162 37 H 3.909517 4.672834 7.043261 3.829353 5.900394 38 H 5.132316 4.527156 6.305673 0.971603 2.522034 39 H 6.390083 4.478773 4.486769 2.328692 3.894480 40 H 6.937037 2.573825 2.602957 5.817468 4.982535 41 H 8.298030 5.180707 2.588764 4.749504 5.410794 42 H 5.647617 2.985712 5.846985 4.863293 2.123936 43 H 2.442976 6.797376 11.061090 6.059884 6.584586 44 H 7.926629 5.987975 6.569432 4.656257 3.121360 45 H 4.423413 8.665481 12.604002 6.932157 7.926197 46 H 4.890309 7.443400 10.076165 3.965930 6.212867 47 H 6.762500 10.822974 14.448038 8.406530 9.669279 48 H 7.097242 9.893082 12.322225 6.207937 8.342630 6 7 8 9 10 6 N 0.000000 7 N 5.200524 0.000000 8 N 7.024461 2.251677 0.000000 9 N 7.588681 10.913527 13.000226 0.000000 10 C 3.204393 2.955727 4.401674 10.338420 0.000000 11 C 2.479283 4.452843 5.824577 10.008103 1.553577 12 C 3.573759 2.420059 3.593955 10.422367 1.543451 13 C 4.634997 3.282233 4.147047 11.755454 1.526406 14 C 2.980261 5.376713 6.881275 10.009913 2.539114 15 C 1.294938 4.924035 6.454817 8.844518 2.525885 16 C 5.503992 4.073999 4.243756 12.872212 2.558086 17 C 5.433457 3.601772 4.519712 12.109161 2.540345 18 C 1.375662 6.061298 7.812476 6.845121 4.388411 19 C 6.825722 4.960785 4.704365 14.155453 3.846243 20 C 6.768288 4.568907 4.955903 13.453459 3.829488 21 C 6.079069 2.197296 1.320752 12.471193 3.520473 22 C 2.309125 6.451321 7.900424 7.753213 4.739072 23 C 7.344572 5.142725 5.022158 14.393490 4.310438 24 C 2.447949 6.832011 8.743914 5.378829 5.502992 25 C 6.506009 1.320352 1.352013 12.062840 4.057658 26 C 3.733924 7.965316 9.784224 4.820108 6.772926 27 C 2.819334 6.733013 8.827952 4.820966 5.587031 28 C 4.864438 8.861774 10.769290 3.501763 7.875886 29 C 4.200724 7.768227 9.905247 3.502154 6.878332 30 C 5.055083 8.777148 10.828745 2.586319 7.925806 31 C 6.447671 9.929259 12.006334 1.159471 9.245187 32 H 3.318539 4.917753 5.905712 10.904195 2.133013 33 H 3.012033 2.714608 4.196468 9.453165 2.150164 34 H 3.972535 3.295220 3.911232 11.024287 2.194049 35 H 2.725798 5.315890 7.083622 9.203225 2.808862 36 H 4.012510 5.451395 6.766104 10.956129 2.750176 37 H 3.220065 6.383767 7.831212 10.051740 3.485350 38 H 3.786847 2.023476 4.124480 9.705895 1.926969 39 H 5.190628 3.551330 4.893909 11.390028 2.707254 40 H 7.567620 5.763467 5.185396 15.006601 4.704597 41 H 7.498335 5.177009 5.595967 13.842421 4.699245 42 H 6.382243 3.221592 2.148243 13.029343 3.914997 43 H 3.348409 7.280503 8.624432 7.723952 5.746925 44 H 7.236576 2.096538 2.144005 12.309850 4.891406 45 H 4.094350 8.309019 9.962474 5.620155 7.047057 46 H 2.437115 6.042819 8.196077 5.637912 4.827606 47 H 5.827899 9.779909 11.618991 3.482953 8.843866 48 H 4.827375 7.962313 10.164462 3.483763 7.219860 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842444 4.483202 17 C 3.537176 3.649803 1.392184 3.572269 4.870703 18 C 3.659717 4.396503 5.859850 4.258652 2.213768 19 C 4.437188 4.369027 2.443129 4.853590 5.815358 20 C 4.711230 4.804664 2.431639 4.632965 6.125346 21 C 4.792986 2.523421 3.431656 5.994501 5.375212 22 C 3.902108 4.471730 6.136366 4.769361 2.429430 23 C 5.049563 5.067014 2.784050 5.158044 6.496365 24 C 4.918914 5.538005 6.991653 5.288687 3.573655 25 C 5.581910 3.463647 3.998929 6.491364 6.156187 26 C 6.147538 6.640087 8.275354 6.579039 4.716043 27 C 5.191282 5.842290 7.011891 5.292875 4.107537 28 C 7.333625 7.783396 9.376164 7.637263 5.959759 29 C 6.549447 7.112593 8.277398 6.556598 5.489251 30 C 7.510469 7.994315 9.381554 7.631577 6.287113 31 C 8.882115 9.323279 10.678993 8.929416 7.695620 32 H 1.090509 2.803565 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715528 1.085537 2.893334 4.193911 3.012345 35 H 2.152612 4.158871 3.519314 1.086965 2.718531 36 H 2.163852 4.222287 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754481 3.735698 39 H 3.715920 3.897556 2.124791 3.557358 4.884526 40 H 5.154607 5.039805 3.415750 5.645340 6.465167 41 H 5.586177 5.717901 3.413973 5.322747 6.973965 42 H 4.943874 2.859310 3.756698 6.230367 5.514556 43 H 4.933717 5.328013 7.129714 5.814385 3.485412 44 H 6.436313 4.443281 4.780872 7.211966 7.010662 45 H 6.334648 6.776658 8.535262 6.906665 4.843734 46 H 4.536223 5.281514 6.177534 4.507787 3.699362 47 H 8.271499 8.665069 10.352900 8.619753 6.853691 48 H 7.009063 7.573880 8.532506 6.864891 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742948 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408840 4.183403 6.832163 4.136887 4.805317 22 C 6.630136 7.218197 1.368531 7.983883 8.491538 23 C 2.357850 2.379938 8.594380 1.383318 1.382116 24 C 7.885405 7.713642 1.466522 9.228998 9.082044 25 C 4.524882 4.138697 7.343672 5.119427 4.769653 26 C 9.089189 9.062418 2.503048 10.450087 10.429772 27 C 8.086072 7.495259 2.473956 9.374101 8.860130 28 C 10.280436 10.050632 3.768628 11.631388 11.428050 29 C 9.401558 8.657378 3.750135 10.671004 10.009262 30 C 10.425293 9.874079 4.258831 11.736589 11.242190 31 C 11.767842 11.088257 5.685660 13.063101 12.444235 32 H 2.762133 3.828105 4.305726 3.979547 4.793992 33 H 4.117596 4.453682 3.625837 5.440117 5.704316 34 H 2.948123 4.201328 4.645737 4.234733 5.203380 35 H 4.561430 3.783864 4.042499 5.577367 4.943083 36 H 3.386641 2.934390 5.317675 4.161635 3.785815 37 H 4.563285 4.567141 4.301575 5.516598 5.516053 38 H 3.950530 2.846109 4.892413 4.996620 4.154611 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350053 4.695230 7.061120 4.014586 5.210188 43 H 7.542371 8.249847 2.210084 8.887728 9.511553 44 H 5.392708 4.652208 8.082065 5.858650 5.164948 45 H 9.207321 9.450313 2.733278 10.574906 10.795529 46 H 7.330096 6.545212 2.659114 8.569854 7.894890 47 H 11.206160 11.074284 4.641328 12.567716 12.451907 48 H 9.742623 8.743297 4.614765 10.953811 10.057193 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761726 8.799864 0.000000 24 C 7.889491 2.532270 9.736534 0.000000 25 C 2.086654 7.655514 5.204231 8.115816 0.000000 26 C 8.910471 3.019375 11.032943 1.398951 9.210023 27 C 8.126226 3.764531 9.687870 1.398626 8.015411 28 C 9.991245 4.399001 12.128453 2.417414 10.087857 29 C 9.296204 4.943701 10.913578 2.418030 9.005831 30 C 10.170381 5.203059 12.078930 2.792511 9.998587 31 C 11.424551 6.606478 13.343493 4.219359 11.110337 32 H 4.767749 4.222082 4.827318 5.677456 5.908663 33 H 3.239188 3.779427 6.088763 4.654218 3.879716 34 H 2.642706 4.402557 5.188259 5.930540 4.126457 35 H 6.314923 4.844162 5.705699 4.822754 6.493039 36 H 5.973250 5.788576 4.299588 6.342469 6.424440 37 H 6.864150 4.693252 5.910816 5.330221 7.510000 38 H 3.744630 5.589160 5.043354 5.593844 3.222444 39 H 4.669768 7.182502 3.363348 7.317100 4.217489 40 H 4.587820 8.500844 2.156269 9.957261 5.816608 41 H 5.637118 9.353547 2.136792 9.739869 5.278693 42 H 1.077124 6.819325 4.894606 8.231669 3.143079 43 H 7.507773 1.076271 9.767088 2.938355 8.439198 44 H 3.127449 8.503155 5.729780 8.726113 1.077030 45 H 9.005067 2.721334 11.277829 2.156388 9.523281 46 H 7.544190 4.025671 8.785891 2.139168 7.330693 47 H 10.825777 5.057557 13.115264 3.397043 10.980295 48 H 9.665305 5.881904 11.063399 3.397907 9.161255 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116875 8.060034 7.491158 8.366734 33 H 5.700712 4.999795 6.808017 6.231065 7.041163 34 H 6.923227 6.443495 8.159206 7.755349 8.531000 35 H 6.172948 4.573624 7.098122 5.754585 6.922988 36 H 7.650968 6.267290 8.691237 7.496027 8.627388 37 H 6.514705 5.462742 7.588442 6.702743 7.674119 38 H 6.891067 5.291554 7.754825 6.369132 7.531007 39 H 8.694448 6.920943 9.574785 7.990954 9.265915 40 H 11.121560 10.208000 12.351327 11.532230 12.544057 41 H 11.112948 9.385122 12.036476 10.454491 11.740937 42 H 9.187490 8.623192 10.347443 9.848470 10.652727 43 H 2.910402 4.307464 4.243386 5.305600 5.282746 44 H 9.823177 8.485824 10.599477 9.368125 10.394047 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358904 3.320352 0.000000 34 H 9.900580 2.562850 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684681 0.000000 36 H 9.896345 2.503583 4.718170 4.514452 1.770872 37 H 8.971604 2.478920 4.893473 4.822194 1.768347 38 H 8.703029 4.021760 2.542104 3.481320 3.451790 39 H 10.411914 4.275010 4.487698 4.651918 3.447652 40 H 13.897041 4.515762 6.118435 4.701826 6.461004 41 H 12.878477 5.762685 6.552193 6.205037 5.489081 42 H 11.953055 4.685808 3.631678 2.541024 6.706770 43 H 6.615913 5.155744 4.595150 5.162655 5.902275 44 H 11.418234 6.842989 4.766718 5.174416 7.102115 45 H 4.570566 6.835334 5.862840 6.895555 6.658298 46 H 4.585395 5.543563 4.555967 5.982263 3.686189 47 H 2.667185 8.938088 7.672407 8.974670 8.124933 48 H 2.667297 8.013403 6.746941 8.315245 5.951608 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055452 4.604977 2.384974 0.000000 40 H 4.984577 6.186028 5.968012 4.938623 0.000000 41 H 4.434145 6.199480 4.709918 2.494029 4.285751 42 H 6.207917 6.989130 4.556783 5.337881 4.230124 43 H 6.830524 5.666490 6.564192 8.234044 9.338802 44 H 7.101546 8.264566 3.739655 4.574162 6.584470 45 H 7.985973 6.764655 7.383949 9.193954 11.159254 46 H 5.410275 4.810054 4.430488 5.916658 9.453724 47 H 9.686097 8.518085 8.764780 10.624370 13.251031 48 H 7.716496 7.081010 6.490579 7.973131 11.870846 41 42 43 44 45 41 H 0.000000 42 H 6.128131 0.000000 43 H 10.392409 7.465850 0.000000 44 H 5.474078 4.155702 9.290463 0.000000 45 H 11.551917 9.162518 2.247674 10.213721 0.000000 46 H 8.373027 8.100806 4.774998 7.773676 4.281633 47 H 13.082141 11.137073 4.691926 11.499593 2.448973 48 H 10.396461 10.303108 6.323588 9.414867 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621047 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7660262795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7262067869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2889 1143. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003303 -0.000002079 2 9 0.000000349 -0.000003467 -0.000000898 3 9 0.000000167 -0.000000136 -0.000000602 4 8 -0.000000254 0.000001381 0.000000610 5 7 -0.000000649 -0.000001835 0.000002960 6 7 0.000000328 0.000000232 -0.000001335 7 7 -0.000000883 -0.000000223 0.000003949 8 7 -0.000000999 -0.000002269 0.000005180 9 7 -0.000000409 0.000005080 0.000000478 10 6 0.000000084 -0.000000373 -0.000000023 11 6 0.000000443 -0.000000533 -0.000001771 12 6 -0.000000121 -0.000001827 0.000001418 13 6 0.000000022 -0.000000252 -0.000000241 14 6 0.000000704 0.000000964 -0.000003197 15 6 0.000000583 -0.000001067 -0.000001796 16 6 0.000000205 -0.000001867 -0.000000491 17 6 -0.000000083 0.000001377 0.000000145 18 6 0.000000265 -0.000000650 -0.000001401 19 6 0.000000340 -0.000001845 -0.000000718 20 6 -0.000000091 0.000001426 -0.000000029 21 6 -0.000000634 -0.000003032 0.000003662 22 6 0.000000547 -0.000002497 -0.000001622 23 6 0.000000102 -0.000000173 -0.000000539 24 6 0.000000215 0.000000589 -0.000000932 25 6 -0.000001282 -0.000000616 0.000005273 26 6 0.000000260 -0.000000073 -0.000000996 27 6 -0.000000033 0.000002462 -0.000000651 28 6 0.000000050 0.000001054 -0.000000518 29 6 -0.000000214 0.000003574 -0.000000129 30 6 -0.000000103 0.000002949 -0.000000299 31 6 -0.000000276 0.000004126 0.000000203 32 1 0.000000721 -0.000001870 -0.000002453 33 1 -0.000000288 -0.000001653 0.000001717 34 1 -0.000000028 -0.000003303 0.000000710 35 1 0.000000480 0.000002231 -0.000002642 36 1 0.000000684 0.000001329 -0.000003254 37 1 0.000000997 0.000000734 -0.000004512 38 1 -0.000000552 0.000001442 0.000001929 39 1 -0.000000239 0.000002605 0.000000441 40 1 0.000000432 -0.000003107 -0.000001085 41 1 -0.000000215 0.000002707 0.000000174 42 1 -0.000000487 -0.000004322 0.000003070 43 1 0.000000604 -0.000003383 -0.000001670 44 1 -0.000001463 0.000000379 0.000006282 45 1 0.000000402 -0.000001500 -0.000001336 46 1 -0.000000051 0.000002946 -0.000000474 47 1 0.000000131 0.000000549 -0.000000657 48 1 -0.000000335 0.000005039 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000046 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 19 20 49 DE= -4.68D-11 DEPred=-1.43D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00238 0.00331 0.00365 0.00627 Eigenvalues --- 0.00797 0.00989 0.01382 0.01453 0.01593 Eigenvalues --- 0.01733 0.01861 0.01941 0.02105 0.02122 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02233 Eigenvalues --- 0.02233 0.02245 0.02258 0.02273 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02467 Eigenvalues --- 0.02502 0.02537 0.02760 0.03212 0.04039 Eigenvalues --- 0.04936 0.04963 0.05177 0.05529 0.05671 Eigenvalues --- 0.05749 0.05874 0.05958 0.06300 0.06556 Eigenvalues --- 0.07726 0.08198 0.08494 0.09307 0.12334 Eigenvalues --- 0.15131 0.15313 0.15540 0.15895 0.15988 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16026 0.16059 0.16073 0.16678 0.17190 Eigenvalues --- 0.17844 0.19490 0.20149 0.21889 0.22051 Eigenvalues --- 0.22598 0.23034 0.23152 0.23953 0.24044 Eigenvalues --- 0.24184 0.24507 0.24745 0.24999 0.25042 Eigenvalues --- 0.25169 0.25877 0.26089 0.26901 0.27882 Eigenvalues --- 0.28724 0.29343 0.29900 0.30429 0.31819 Eigenvalues --- 0.33211 0.33806 0.34256 0.34827 0.34969 Eigenvalues --- 0.35015 0.35064 0.35303 0.35492 0.35773 Eigenvalues --- 0.35932 0.35939 0.35972 0.36019 0.36073 Eigenvalues --- 0.36160 0.36363 0.36510 0.36528 0.36743 Eigenvalues --- 0.37203 0.41403 0.42314 0.42972 0.43296 Eigenvalues --- 0.43690 0.44664 0.46016 0.46218 0.47005 Eigenvalues --- 0.47235 0.47461 0.48079 0.48285 0.48339 Eigenvalues --- 0.48654 0.49937 0.50229 0.50808 0.52668 Eigenvalues --- 0.53438 0.53848 0.55923 0.57269 0.60985 Eigenvalues --- 0.64460 0.65846 1.28146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.17865258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38973 0.61027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 -0.00000 2.64125 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0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 -0.00000 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-2.94932 D43 1.25168 -0.00000 -0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 -0.00000 -0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 0.00000 -0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 0.00000 -0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 0.00000 -0.00000 0.00000 -0.00000 -3.03885 D49 0.10291 -0.00000 -0.00000 0.00000 -0.00000 0.10290 D50 1.18512 -0.00000 -0.00000 0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 -0.00000 0.00000 -0.00000 -1.95631 D52 -0.93621 0.00000 -0.00000 0.00000 -0.00000 -0.93621 D53 2.20555 0.00000 -0.00000 0.00000 -0.00000 2.20555 D54 1.12685 -0.00000 -0.00000 0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 -0.00000 0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 -0.00000 0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 -0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 -0.00000 0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 -0.00000 0.00000 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0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00846 -0.00000 -0.00001 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 -0.00000 -0.00000 -0.00000 -3.13291 D105 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000031 0.000004 NO Predicted change in Energy=-2.256636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568458 2.601297 2 9 0 -3.556836 -0.948625 1.732523 3 9 0 -6.924170 -0.956232 -1.508434 4 8 0 -0.782461 0.317862 -1.213064 5 7 0 -2.185511 1.986129 0.811768 6 7 0 1.563810 -1.043261 0.235929 7 7 0 -1.977164 2.728112 -0.296803 8 7 0 -3.799977 3.456475 0.806324 9 7 0 8.661248 0.770483 -1.745181 10 6 0 -1.503146 -0.183678 -0.114880 11 6 0 -0.863790 -1.545508 0.272736 12 6 0 -1.377436 0.813514 1.056462 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773886 -2.473142 -0.935634 15 6 0 0.492089 -1.363914 0.888203 16 6 0 -3.929419 -0.769887 0.444908 17 6 0 -3.407403 -0.218022 -1.795944 18 6 0 2.656644 -0.934458 1.064374 19 6 0 -5.260753 -0.964999 0.137147 20 6 0 -4.734534 -0.403550 -2.158104 21 6 0 -3.281052 2.423676 1.445409 22 6 0 2.397081 -1.182598 2.384953 23 6 0 -5.637963 -0.774182 -1.179998 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970372 3.596938 -0.251959 26 6 0 5.120802 -0.537396 1.252841 27 6 0 4.031232 -0.254643 -0.876972 28 6 0 6.331902 -0.191539 0.686076 29 6 0 5.237731 0.091874 -1.455180 30 6 0 6.396810 0.125705 -0.674840 31 6 0 7.646042 0.481601 -1.265309 32 1 0 -1.518438 -1.986327 1.025281 33 1 0 -0.334411 1.113622 1.139823 34 1 0 -1.701167 0.378219 1.996732 35 1 0 -0.098827 -2.050055 -1.675084 36 1 0 -1.754766 -2.608264 -1.388278 37 1 0 -0.394646 -3.447284 -0.632349 38 1 0 -1.022494 1.255014 -1.303302 39 1 0 -2.679151 0.066371 -2.540516 40 1 0 -5.972093 -1.251203 0.896130 41 1 0 -5.068068 -0.265311 -3.175530 42 1 0 -3.649176 1.970923 2.350780 43 1 0 3.071653 -1.160837 3.223307 44 1 0 -3.091758 4.355834 -1.006502 45 1 0 5.088271 -0.786927 2.303825 46 1 0 3.129389 -0.282503 -1.469863 47 1 0 7.228765 -0.167809 1.287733 48 1 0 5.289333 0.337101 -2.506081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521010 4.240003 6.279422 0.000000 5 N 4.941981 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665805 3.075260 4.854503 7 N 5.853854 4.486861 6.286120 2.841858 1.350139 8 N 7.008940 4.507978 5.881383 4.799398 2.183677 9 N 9.329282 12.819178 15.682565 9.469512 11.210172 10 C 3.787834 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145844 6.360434 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209067 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249317 9.920273 4.310740 5.660398 19 C 6.519257 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585654 21 C 5.786126 3.395719 5.781113 4.212469 1.339089 22 C 1.710648 5.994124 10.104228 5.030566 5.789291 23 C 7.460994 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064993 5.108619 6.659110 25 C 6.973059 4.994422 6.159757 4.057464 2.083800 26 C 4.693866 8.700609 12.364523 6.454508 7.742411 27 C 4.962487 8.054182 10.995991 4.859256 6.820616 28 C 6.064791 9.972731 13.458235 7.381084 8.792290 29 C 6.276921 9.412146 12.207096 6.029295 7.989479 30 C 6.749111 10.296827 13.390817 7.201982 8.906594 31 C 8.172086 11.684905 14.643003 8.430255 10.160575 32 H 2.789242 2.394177 6.058280 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183854 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978228 6.914444 2.507558 5.179716 36 H 4.821290 3.967526 5.428296 3.088412 5.112161 37 H 3.909524 4.672833 7.043263 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937037 2.573825 2.602957 5.817468 4.982533 41 H 8.298028 5.180707 2.588764 4.749503 5.410790 42 H 5.647604 2.985721 5.846996 4.863297 2.123937 43 H 2.442976 6.797377 11.061090 6.059879 6.584579 44 H 7.926617 5.987975 6.569426 4.656259 3.121360 45 H 4.423412 8.665471 12.603996 6.932140 7.926158 46 H 4.890311 7.443426 10.076182 3.965975 6.212945 47 H 6.762499 10.822971 14.448036 8.406522 9.669260 48 H 7.097244 9.893106 12.322243 6.207974 8.342704 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588682 10.913566 13.000263 0.000000 10 C 3.204398 2.955725 4.401678 10.338433 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422391 1.543450 13 C 4.635000 3.282229 4.147053 11.755466 1.526407 14 C 2.980258 5.376711 6.881279 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503996 4.073995 4.243761 12.872223 2.558087 17 C 5.433459 3.601765 4.519717 12.109172 2.540344 18 C 1.375662 6.061304 7.812480 6.845121 4.388412 19 C 6.825726 4.960780 4.704370 14.155464 3.846244 20 C 6.768290 4.568899 4.955908 13.453469 3.829488 21 C 6.079077 2.197296 1.320752 12.471225 3.520476 22 C 2.309125 6.451317 7.900417 7.753214 4.739069 23 C 7.344575 5.142717 5.022163 14.393500 4.310439 24 C 2.447950 6.832027 8.743926 5.378830 5.502997 25 C 6.506019 1.320352 1.352012 12.062882 4.057659 26 C 3.733926 7.965304 9.784205 4.820108 6.772921 27 C 2.819334 6.733071 8.828007 4.820966 5.587053 28 C 4.864439 8.861772 10.769282 3.501764 7.875886 29 C 4.200724 7.768288 9.905306 3.502154 6.878353 30 C 5.055084 8.777179 10.828774 2.586319 7.925817 31 C 6.447672 9.929295 12.006368 1.159471 9.245199 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012044 2.714611 4.196466 9.453193 2.150165 34 H 3.972543 3.295220 3.911232 11.024310 2.194048 35 H 2.725796 5.315890 7.083627 9.203220 2.808862 36 H 4.012509 5.451393 6.766108 10.956124 2.750176 37 H 3.220059 6.383766 7.831216 10.051725 3.485350 38 H 3.786854 2.023476 4.124484 9.705920 1.926968 39 H 5.190630 3.551323 4.893914 11.390038 2.707253 40 H 7.567624 5.763462 5.185401 15.006612 4.704598 41 H 7.498337 5.177000 5.595972 13.842430 4.699245 42 H 6.382251 3.221592 2.148243 13.029370 3.915002 43 H 3.348409 7.280498 8.624422 7.723952 5.746922 44 H 7.236586 2.096538 2.144005 12.309896 4.891406 45 H 4.094353 8.308979 9.962425 5.620155 7.047043 46 H 2.437113 6.042909 8.196163 5.637911 4.827641 47 H 5.827901 9.779890 11.618965 3.482953 8.843859 48 H 4.827374 7.962400 10.164550 3.483763 7.219890 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396507 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431662 5.994504 5.375213 22 C 3.902108 4.471726 6.136364 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538016 6.991658 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640077 8.275351 6.579048 4.716044 27 C 5.191282 5.842330 7.011908 5.292858 4.107537 28 C 7.333626 7.783394 9.376164 7.637269 5.959760 29 C 6.549448 7.112633 8.277416 6.556582 5.489251 30 C 7.510471 7.994335 9.381564 7.631572 6.287114 31 C 8.882116 9.323301 10.679004 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645339 6.465169 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756707 6.230372 5.514558 43 H 4.933716 5.328008 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334651 6.776629 8.535252 6.906684 4.843736 46 H 4.536223 5.281576 6.177562 4.507755 3.699362 47 H 8.271501 8.665056 10.352895 8.619765 6.853692 48 H 7.009063 7.573935 8.532531 6.864866 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183408 6.832166 4.136893 4.805322 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885410 7.713646 1.466523 9.229003 9.082048 25 C 4.524882 4.138696 7.343677 5.119425 4.769650 26 C 9.089187 9.062415 2.503048 10.450086 10.429770 27 C 8.086088 7.495275 2.473957 9.374115 8.860143 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401575 8.657395 3.750135 10.671019 10.009276 30 C 10.425303 9.874088 4.258832 11.736598 11.242197 31 C 11.767853 11.088267 5.685660 13.063111 12.444244 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201326 4.645743 4.234731 5.203378 35 H 4.561429 3.783864 4.042500 5.577365 4.943082 36 H 3.386639 2.934392 5.317675 4.161633 3.785817 37 H 4.563284 4.567142 4.301573 5.516599 5.516056 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695238 7.061123 4.014597 5.210198 43 H 7.542371 8.249845 2.210084 8.887728 9.511552 44 H 5.392707 4.652205 8.082070 5.858646 5.164943 45 H 9.207312 9.450303 2.733279 10.574899 10.795521 46 H 7.330121 6.545237 2.659114 8.569875 7.894910 47 H 11.206156 11.074279 4.641329 12.567714 12.451903 48 H 9.742646 8.743321 4.614765 10.953831 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761731 8.799864 0.000000 24 C 7.889502 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204228 8.115830 0.000000 26 C 8.910454 3.019374 11.032941 1.398951 9.210007 27 C 8.126275 3.764532 9.687883 1.398626 8.015471 28 C 9.991238 4.399000 12.128453 2.417414 10.087853 29 C 9.296256 4.943702 10.913592 2.418030 9.005896 30 C 10.170406 5.203059 12.078938 2.792512 9.998619 31 C 11.424580 6.606479 13.343502 4.219359 11.110375 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239185 3.779421 6.088763 4.654232 3.879717 34 H 2.642705 4.402556 5.188256 5.930551 4.126456 35 H 6.314927 4.844165 5.705698 4.822753 6.493041 36 H 5.973253 5.788577 4.299588 6.342467 6.424441 37 H 6.864153 4.693256 5.910818 5.330215 7.510001 38 H 3.744633 5.589156 5.043351 5.593854 3.222446 39 H 4.669772 7.182499 3.363347 7.317103 4.217487 40 H 4.587825 8.500845 2.156269 9.957266 5.816606 41 H 5.637122 9.353546 2.136792 9.739872 5.278689 42 H 1.077124 6.819317 4.894616 8.231679 3.143079 43 H 7.507764 1.076271 9.767087 2.938355 8.439191 44 H 3.127449 8.503149 5.729775 8.726129 1.077030 45 H 9.005022 2.721331 11.277822 2.156389 9.523236 46 H 7.544268 4.025674 8.785911 2.139168 7.330786 47 H 10.825753 5.057555 13.115261 3.397043 10.980272 48 H 9.665380 5.881906 11.063419 3.397907 9.161349 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700700 4.999845 6.808014 6.231113 7.041187 34 H 6.923220 6.443530 8.159206 7.755384 8.531019 35 H 6.172958 4.573607 7.098129 5.754569 6.922985 36 H 7.650976 6.267275 8.691243 7.496014 8.627384 37 H 6.514718 5.462710 7.588450 6.702712 7.674108 38 H 6.891058 5.291594 7.754823 6.369173 7.531027 39 H 8.694444 6.920959 9.574784 7.990971 9.265923 40 H 11.121559 10.208013 12.351328 11.532244 12.544065 41 H 11.112946 9.385134 12.036476 10.454504 11.740944 42 H 9.187473 8.623236 10.347435 9.848516 10.652748 43 H 2.910399 4.307466 4.243384 5.305602 5.282746 44 H 9.823161 8.485887 10.599472 9.368194 10.394081 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358931 3.320350 0.000000 34 H 9.900601 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971590 2.478920 4.893474 4.822192 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411924 4.275013 4.487698 4.651915 3.447652 40 H 13.897050 4.515765 6.118435 4.701824 6.461003 41 H 12.878486 5.762689 6.552193 6.205034 5.489080 42 H 11.953080 4.685811 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595143 5.162653 5.902278 44 H 11.418275 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835337 5.862803 6.895530 6.658317 46 H 4.585395 5.543560 4.556043 5.982316 3.686155 47 H 2.667185 8.938090 7.672390 8.974659 8.124946 48 H 2.667297 8.013400 6.747006 8.315293 5.951582 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984575 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207923 6.989135 4.556787 5.337887 4.230136 43 H 6.830525 5.666494 6.564188 8.234041 9.338804 44 H 7.101547 8.264567 3.739657 4.574160 6.584467 45 H 7.985990 6.764687 7.383924 9.193943 11.159247 46 H 5.410248 4.809999 4.430556 5.916684 9.453744 47 H 9.686108 8.518103 8.764768 10.624365 13.251028 48 H 7.716474 7.080964 6.490639 7.973156 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128140 0.000000 43 H 10.392407 7.465840 0.000000 44 H 5.474071 4.155702 9.290456 0.000000 45 H 11.551910 9.162474 2.247666 10.213674 0.000000 46 H 8.373045 8.100876 4.775003 7.773773 4.281633 47 H 13.082138 11.137049 4.691922 11.499568 2.448973 48 H 10.396480 10.303175 6.323592 9.414969 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654146156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255951310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2691 1509. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 -0.000003281 -0.000002062 2 9 0.000000402 -0.000003475 -0.000000879 3 9 0.000000121 -0.000000145 -0.000000619 4 8 -0.000000245 0.000001430 0.000000623 5 7 -0.000000423 -0.000001729 0.000002734 6 7 0.000000447 0.000000202 -0.000001483 7 7 -0.000001079 -0.000000291 0.000004225 8 7 -0.000001217 -0.000002102 0.000005022 9 7 -0.000000467 0.000005082 0.000000521 10 6 -0.000000033 -0.000000288 0.000000027 11 6 0.000000456 -0.000000638 -0.000001927 12 6 -0.000000272 -0.000001770 0.000001367 13 6 0.000000030 -0.000000300 -0.000000205 14 6 0.000000662 0.000001002 -0.000003158 15 6 0.000000331 -0.000001104 -0.000001649 16 6 0.000000305 -0.000001831 -0.000000610 17 6 -0.000000083 0.000001349 0.000000156 18 6 0.000000446 -0.000000608 -0.000001162 19 6 0.000000276 -0.000001851 -0.000000737 20 6 -0.000000050 0.000001434 -0.000000042 21 6 -0.000000547 -0.000003169 0.000003739 22 6 0.000000524 -0.000002476 -0.000001777 23 6 0.000000135 -0.000000174 -0.000000479 24 6 0.000000146 0.000000569 -0.000000933 25 6 -0.000001002 -0.000000687 0.000005193 26 6 0.000000165 -0.000000115 -0.000001040 27 6 -0.000000065 0.000002448 -0.000000451 28 6 0.000000057 0.000000993 -0.000000449 29 6 -0.000000346 0.000003636 -0.000000259 30 6 -0.000000213 0.000002890 -0.000000109 31 6 0.000000060 0.000004216 0.000000010 32 1 0.000000677 -0.000001873 -0.000002434 33 1 -0.000000302 -0.000001672 0.000001670 34 1 0.000000016 -0.000003259 0.000000790 35 1 0.000000495 0.000002245 -0.000002648 36 1 0.000000682 0.000001327 -0.000003260 37 1 0.000001010 0.000000720 -0.000004502 38 1 -0.000000513 0.000001419 0.000001917 39 1 -0.000000266 0.000002587 0.000000441 40 1 0.000000425 -0.000003100 -0.000001082 41 1 -0.000000203 0.000002700 0.000000176 42 1 -0.000000518 -0.000004364 0.000003179 43 1 0.000000553 -0.000003409 -0.000001726 44 1 -0.000001508 0.000000399 0.000006294 45 1 0.000000414 -0.000001546 -0.000001357 46 1 -0.000000051 0.000003003 -0.000000504 47 1 0.000000156 0.000000509 -0.000000679 48 1 -0.000000318 0.000005099 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001870 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 0.000000055 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 19 20 50 DE= 4.59D-11 DEPred=-2.26D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00086 0.00251 0.00345 0.00453 0.00633 Eigenvalues --- 0.00794 0.00997 0.01375 0.01468 0.01593 Eigenvalues --- 0.01744 0.01861 0.01942 0.02104 0.02122 Eigenvalues --- 0.02180 0.02187 0.02192 0.02224 0.02232 Eigenvalues --- 0.02235 0.02245 0.02258 0.02275 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02467 Eigenvalues --- 0.02507 0.02538 0.02774 0.03213 0.04023 Eigenvalues --- 0.04946 0.04959 0.05157 0.05536 0.05669 Eigenvalues --- 0.05750 0.05899 0.05981 0.06332 0.06525 Eigenvalues --- 0.07704 0.08187 0.08529 0.09295 0.12479 Eigenvalues --- 0.15037 0.15310 0.15574 0.15906 0.15989 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16028 0.16058 0.16074 0.16786 0.17177 Eigenvalues --- 0.17798 0.19439 0.20250 0.21947 0.22049 Eigenvalues --- 0.22592 0.22952 0.23163 0.23906 0.24008 Eigenvalues --- 0.24210 0.24496 0.24741 0.25005 0.25047 Eigenvalues --- 0.25163 0.25880 0.26058 0.26879 0.27828 Eigenvalues --- 0.28743 0.29398 0.29884 0.30550 0.31678 Eigenvalues --- 0.33222 0.33833 0.34216 0.34908 0.34970 Eigenvalues --- 0.35022 0.35078 0.35312 0.35524 0.35782 Eigenvalues --- 0.35935 0.35943 0.35987 0.36027 0.36081 Eigenvalues --- 0.36174 0.36362 0.36510 0.36521 0.36746 Eigenvalues --- 0.37385 0.41350 0.42314 0.42968 0.43247 Eigenvalues --- 0.43695 0.44632 0.45963 0.46280 0.47029 Eigenvalues --- 0.47276 0.47459 0.48083 0.48244 0.48344 Eigenvalues --- 0.48666 0.49953 0.50227 0.51203 0.52786 Eigenvalues --- 0.53435 0.53848 0.56011 0.57255 0.60832 Eigenvalues --- 0.64448 0.65841 1.28137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.63525838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50006 0.49994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 0.00000 -0.00000 0.00000 -0.00000 1.91262 A5 2.26863 0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 0.00000 0.00000 1.93856 A16 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 0.00000 2.11083 A29 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.443231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568459 2.601301 2 9 0 -3.556836 -0.948619 1.732525 3 9 0 -6.924169 -0.956233 -1.508434 4 8 0 -0.782460 0.317857 -1.213064 5 7 0 -2.185509 1.986131 0.811762 6 7 0 1.563809 -1.043261 0.235934 7 7 0 -1.977159 2.728111 -0.296810 8 7 0 -3.799974 3.456476 0.806311 9 7 0 8.661242 0.770493 -1.745184 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545509 0.272741 12 6 0 -1.377436 0.813516 1.056461 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473147 -0.935625 15 6 0 0.492089 -1.363914 0.888208 16 6 0 -3.929419 -0.769885 0.444909 17 6 0 -3.407401 -0.218027 -1.795944 18 6 0 2.656644 -0.934460 1.064377 19 6 0 -5.260753 -0.964997 0.137148 20 6 0 -4.734532 -0.403556 -2.158104 21 6 0 -3.281052 2.423679 1.445399 22 6 0 2.397082 -1.182600 2.384956 23 6 0 -5.637962 -0.774184 -1.179998 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970366 3.596937 -0.251971 26 6 0 5.120806 -0.537422 1.252836 27 6 0 4.031224 -0.254615 -0.876964 28 6 0 6.331906 -0.191563 0.686070 29 6 0 5.237721 0.091904 -1.455173 30 6 0 6.396806 0.125710 -0.674841 31 6 0 7.646036 0.481609 -1.265311 32 1 0 -1.518439 -1.986325 1.025288 33 1 0 -0.334410 1.113622 1.139821 34 1 0 -1.701167 0.378224 1.996732 35 1 0 -0.098828 -2.050062 -1.675077 36 1 0 -1.754767 -2.608269 -1.388270 37 1 0 -0.394647 -3.447288 -0.632338 38 1 0 -1.022491 1.255009 -1.303304 39 1 0 -2.679148 0.066363 -2.540516 40 1 0 -5.972093 -1.251199 0.896131 41 1 0 -5.068065 -0.265319 -3.175531 42 1 0 -3.649178 1.970929 2.350771 43 1 0 3.071654 -1.160837 3.223310 44 1 0 -3.091751 4.355832 -1.006516 45 1 0 5.088281 -0.786977 2.303814 46 1 0 3.129376 -0.282456 -1.469849 47 1 0 7.228773 -0.167853 1.287720 48 1 0 5.289318 0.337153 -2.506070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941986 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665804 3.075258 4.854500 7 N 5.853858 4.486862 6.286122 2.841857 1.350139 8 N 7.008946 4.507977 5.881381 4.799396 2.183677 9 N 9.329282 12.819175 15.682559 9.469505 11.210162 10 C 3.787837 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544498 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209070 1.352301 3.580335 3.719599 3.281986 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249317 9.920273 4.310739 5.660398 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786132 3.395717 5.781111 4.212467 1.339089 22 C 1.710648 5.994127 10.104229 5.030567 5.789294 23 C 7.460996 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064991 5.108616 6.659107 25 C 6.973063 4.994422 6.159758 4.057463 2.083800 26 C 4.693867 8.700613 12.364524 6.454511 7.742422 27 C 4.962486 8.054175 10.995984 4.859243 6.820594 28 C 6.064792 9.972734 13.458235 7.381085 8.792297 29 C 6.276921 9.412138 12.207088 6.029282 7.989457 30 C 6.749111 10.296825 13.390812 7.201976 8.906586 31 C 8.172086 11.684902 14.642998 8.430249 10.160566 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239413 3.871457 7.397465 2.523898 2.072549 34 H 3.183860 2.296481 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507558 5.179716 36 H 4.821289 3.967525 5.428295 3.088413 5.112161 37 H 3.909521 4.672832 7.043263 3.829354 5.900394 38 H 5.132310 4.527157 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937040 2.573825 2.602957 5.817468 4.982534 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647611 2.985719 5.846991 4.863295 2.123937 43 H 2.442976 6.797379 11.061092 6.059880 6.584583 44 H 7.926621 5.987975 6.569428 4.656257 3.121360 45 H 4.423413 8.665480 12.604000 6.932148 7.926182 46 H 4.890309 7.443414 10.076172 3.965952 6.212909 47 H 6.762501 10.822977 14.448038 8.406527 9.669275 48 H 7.097243 9.893096 12.322231 6.207956 8.342671 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588681 10.913552 13.000251 0.000000 10 C 3.204396 2.955726 4.401676 10.338428 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573766 2.420059 3.593955 10.422385 1.543450 13 C 4.634999 3.282230 4.147051 11.755461 1.526406 14 C 2.980259 5.376712 6.881278 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503995 4.073996 4.243760 12.872219 2.558087 17 C 5.433458 3.601767 4.519715 12.109165 2.540344 18 C 1.375662 6.061302 7.812480 6.845121 4.388412 19 C 6.825725 4.960782 4.704368 14.155459 3.846244 20 C 6.768289 4.568901 4.955906 13.453462 3.829487 21 C 6.079075 2.197296 1.320752 12.471216 3.520475 22 C 2.309125 6.451318 7.900421 7.753214 4.739070 23 C 7.344573 5.142720 5.022161 14.393494 4.310439 24 C 2.447949 6.832022 8.743924 5.378830 5.502996 25 C 6.506015 1.320352 1.352012 12.062868 4.057659 26 C 3.733925 7.965313 9.784219 4.820109 6.772925 27 C 2.819334 6.733045 8.827983 4.820966 5.587043 28 C 4.864438 8.861777 10.769292 3.501764 7.875887 29 C 4.200723 7.768261 9.905281 3.502154 6.878343 30 C 5.055083 8.777168 10.828765 2.586319 7.925813 31 C 6.447671 9.929283 12.006357 1.159471 9.245195 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012041 2.714610 4.196467 9.453186 2.150165 34 H 3.972543 3.295220 3.911232 11.024306 2.194048 35 H 2.725797 5.315890 7.083625 9.203220 2.808862 36 H 4.012509 5.451394 6.766107 10.956124 2.750177 37 H 3.220061 6.383766 7.831215 10.051728 3.485351 38 H 3.786851 2.023475 4.124482 9.705910 1.926969 39 H 5.190628 3.551324 4.893911 11.390031 2.707253 40 H 7.567623 5.763464 5.185400 15.006608 4.704597 41 H 7.498335 5.177002 5.595969 13.842422 4.699245 42 H 6.382250 3.221592 2.148243 13.029364 3.915000 43 H 3.348408 7.280500 8.624428 7.723953 5.746924 44 H 7.236582 2.096538 2.144005 12.309879 4.891406 45 H 4.094351 8.309002 9.962454 5.620155 7.047051 46 H 2.437113 6.042866 8.196122 5.637912 4.827624 47 H 5.827900 9.779904 11.618984 3.482953 8.843864 48 H 4.827374 7.962361 10.164510 3.483763 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471729 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538014 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640086 8.275354 6.579042 4.716044 27 C 5.191281 5.842314 7.011899 5.292865 4.107536 28 C 7.333625 7.783400 9.376165 7.637264 5.959759 29 C 6.549447 7.112617 8.277407 6.556588 5.489250 30 C 7.510470 7.994330 9.381560 7.631573 6.287113 31 C 8.882115 9.323295 10.678999 8.929411 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859311 3.756704 6.230370 5.514559 43 H 4.933716 5.328012 7.129713 5.814386 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776648 8.535258 6.906674 4.843736 46 H 4.536222 5.281548 6.177547 4.507769 3.699361 47 H 8.271500 8.665068 10.352899 8.619757 6.853692 48 H 7.009062 7.573912 8.532518 6.864876 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183406 6.832167 4.136891 4.805320 22 C 6.630138 7.218196 1.368531 7.983885 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713643 1.466523 9.229002 9.082045 25 C 4.524882 4.138696 7.343676 5.119426 4.769650 26 C 9.089190 9.062416 2.503048 10.450088 10.429771 27 C 8.086080 7.495265 2.473957 9.374108 8.860134 28 C 10.280438 10.050631 3.768628 11.631390 11.428049 29 C 9.401567 8.657385 3.750135 10.671011 10.009266 30 C 10.425299 9.874082 4.258832 11.736594 11.242192 31 C 11.767849 11.088261 5.685660 13.063107 12.444238 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704316 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561428 3.783863 4.042499 5.577364 4.943081 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695235 7.061125 4.014593 5.210194 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392708 4.652205 8.082068 5.858648 5.164944 45 H 9.207319 9.450308 2.733278 10.574905 10.795525 46 H 7.330108 6.545223 2.659114 8.569864 7.894898 47 H 11.206161 11.074281 4.641329 12.567717 12.451905 48 H 9.742634 8.743307 4.614765 10.953820 10.057201 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889500 2.532270 9.736536 0.000000 25 C 2.086654 7.655511 5.204228 8.115826 0.000000 26 C 8.910467 3.019375 11.032943 1.398951 9.210019 27 C 8.126254 3.764532 9.687876 1.398626 8.015444 28 C 9.991247 4.399001 12.128453 2.417414 10.087860 29 C 9.296235 4.943702 10.913583 2.418030 9.005867 30 C 10.170399 5.203059 12.078933 2.792511 9.998608 31 C 11.424572 6.606479 13.343496 4.219359 11.110362 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654229 3.879717 34 H 2.642705 4.402560 5.188256 5.930551 4.126456 35 H 6.314926 4.844164 5.705697 4.822753 6.493040 36 H 5.973252 5.788576 4.299587 6.342467 6.424441 37 H 6.864152 4.693254 5.910817 5.330215 7.510001 38 H 3.744631 5.589157 5.043352 5.593850 3.222444 39 H 4.669769 7.182499 3.363347 7.317100 4.217487 40 H 4.587824 8.500847 2.156269 9.957265 5.816607 41 H 5.637120 9.353547 2.136792 9.739869 5.278689 42 H 1.077124 6.819323 4.894612 8.231679 3.143079 43 H 7.507769 1.076271 9.767089 2.938355 8.439194 44 H 3.127449 8.503152 5.729777 8.726123 1.077030 45 H 9.005049 2.721333 11.277827 2.156388 9.523262 46 H 7.544231 4.025673 8.785899 2.139168 7.330742 47 H 10.825771 5.057557 13.115263 3.397043 10.980289 48 H 9.665347 5.881905 11.063407 3.397907 9.161306 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116873 8.060034 7.491156 8.366734 33 H 5.700711 4.999825 6.808022 6.231095 7.041181 34 H 6.923230 6.443517 8.159212 7.755372 8.531016 35 H 6.172952 4.573614 7.098124 5.754575 6.922985 36 H 7.650971 6.267281 8.691238 7.496019 8.627384 37 H 6.514709 5.462723 7.588443 6.702724 7.674110 38 H 6.891064 5.291575 7.754826 6.369154 7.531019 39 H 8.694445 6.920949 9.574783 7.990960 9.265917 40 H 11.121562 10.208007 12.351330 11.532237 12.544062 41 H 11.112946 9.385126 12.036475 10.454495 11.740938 42 H 9.187487 8.623218 10.347446 9.848498 10.652744 43 H 2.910402 4.307465 4.243385 5.305602 5.282747 44 H 9.823172 8.485858 10.599479 9.368163 10.394068 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358925 3.320349 0.000000 34 H 9.900597 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971593 2.478920 4.893473 4.822193 1.768347 38 H 8.703043 4.021760 2.542107 3.481320 3.451791 39 H 10.411917 4.275013 4.487698 4.651916 3.447651 40 H 13.897047 4.515765 6.118435 4.701824 6.461002 41 H 12.878479 5.762689 6.552193 6.205034 5.489079 42 H 11.953075 4.685810 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595146 5.162657 5.902277 44 H 11.418260 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835335 5.862826 6.895549 6.658307 46 H 4.585395 5.543561 4.556010 5.982293 3.686170 47 H 2.667186 8.938089 7.672404 8.974672 8.124938 48 H 2.667297 8.013401 6.746979 8.315274 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055456 4.604979 2.384971 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207920 6.989133 4.556785 5.337884 4.230132 43 H 6.830525 5.666492 6.564189 8.234042 9.338806 44 H 7.101547 8.264566 3.739656 4.574159 6.584468 45 H 7.985980 6.764669 7.383937 9.193947 11.159254 46 H 5.410260 4.810024 4.430523 5.916668 9.453733 47 H 9.686101 8.518090 8.764776 10.624366 13.251032 48 H 7.716483 7.080983 6.490611 7.973140 11.870855 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392408 7.465847 0.000000 44 H 5.474073 4.155702 9.290459 0.000000 45 H 11.551913 9.162502 2.247671 10.213700 0.000000 46 H 8.373033 8.100844 4.775000 7.773726 4.281633 47 H 13.082138 11.137068 4.691925 11.499585 2.448973 48 H 10.396467 10.303146 6.323590 9.414922 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656066660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257871787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2808 2620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000003311 -0.000002029 2 9 0.000000404 -0.000003474 -0.000000870 3 9 0.000000179 -0.000000139 -0.000000602 4 8 -0.000000218 0.000001354 0.000000643 5 7 -0.000000653 -0.000001830 0.000003150 6 7 0.000000225 0.000000123 -0.000001336 7 7 -0.000000839 -0.000000220 0.000003847 8 7 -0.000000957 -0.000002429 0.000005138 9 7 -0.000000427 0.000005092 0.000000497 10 6 0.000000077 -0.000000342 -0.000000041 11 6 0.000000484 -0.000000625 -0.000001855 12 6 -0.000000169 -0.000001908 0.000001328 13 6 0.000000056 -0.000000271 -0.000000125 14 6 0.000000682 0.000001015 -0.000003159 15 6 0.000000578 -0.000001009 -0.000001840 16 6 0.000000202 -0.000001863 -0.000000579 17 6 -0.000000125 0.000001361 0.000000070 18 6 0.000000282 -0.000000586 -0.000001467 19 6 0.000000309 -0.000001842 -0.000000762 20 6 -0.000000095 0.000001425 -0.000000030 21 6 -0.000000768 -0.000002895 0.000003675 22 6 0.000000546 -0.000002497 -0.000001609 23 6 0.000000096 -0.000000181 -0.000000478 24 6 0.000000219 0.000000596 -0.000000965 25 6 -0.000001298 -0.000000489 0.000005309 26 6 0.000000245 -0.000000081 -0.000000999 27 6 0.000000006 0.000002458 -0.000000564 28 6 0.000000091 0.000001082 -0.000000655 29 6 -0.000000163 0.000003598 -0.000000124 30 6 -0.000000143 0.000002931 -0.000000224 31 6 -0.000000307 0.000004097 0.000000201 32 1 0.000000670 -0.000001871 -0.000002442 33 1 -0.000000288 -0.000001641 0.000001676 34 1 0.000000000 -0.000003250 0.000000783 35 1 0.000000480 0.000002234 -0.000002633 36 1 0.000000680 0.000001324 -0.000003263 37 1 0.000001001 0.000000738 -0.000004512 38 1 -0.000000538 0.000001449 0.000001928 39 1 -0.000000247 0.000002600 0.000000437 40 1 0.000000437 -0.000003101 -0.000001093 41 1 -0.000000197 0.000002707 0.000000178 42 1 -0.000000432 -0.000004327 0.000003045 43 1 0.000000621 -0.000003403 -0.000001642 44 1 -0.000001466 0.000000370 0.000006284 45 1 0.000000395 -0.000001508 -0.000001319 46 1 -0.000000048 0.000002956 -0.000000490 47 1 0.000000123 0.000000546 -0.000000660 48 1 -0.000000332 0.000005037 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 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 19 20 51 DE= -5.09D-11 DEPred=-1.44D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00240 0.00333 0.00363 0.00622 Eigenvalues --- 0.00791 0.00989 0.01379 0.01457 0.01592 Eigenvalues --- 0.01730 0.01862 0.01941 0.02104 0.02122 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02233 Eigenvalues --- 0.02234 0.02245 0.02258 0.02275 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02468 Eigenvalues --- 0.02502 0.02537 0.02763 0.03213 0.04048 Eigenvalues --- 0.04935 0.04962 0.05179 0.05515 0.05671 Eigenvalues --- 0.05749 0.05855 0.05961 0.06268 0.06525 Eigenvalues --- 0.07717 0.08198 0.08488 0.09307 0.12326 Eigenvalues --- 0.15082 0.15306 0.15550 0.15881 0.15990 Eigenvalues --- 0.15995 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16026 0.16058 0.16076 0.16684 0.17196 Eigenvalues --- 0.17857 0.19514 0.20206 0.21881 0.22049 Eigenvalues --- 0.22607 0.23109 0.23134 0.23969 0.24043 Eigenvalues --- 0.24145 0.24521 0.24743 0.24998 0.25040 Eigenvalues --- 0.25179 0.25877 0.26068 0.26901 0.27916 Eigenvalues --- 0.28743 0.29326 0.29904 0.30427 0.31860 Eigenvalues --- 0.33205 0.33822 0.34255 0.34813 0.34970 Eigenvalues --- 0.35013 0.35065 0.35315 0.35485 0.35765 Eigenvalues --- 0.35926 0.35938 0.35972 0.36022 0.36075 Eigenvalues --- 0.36161 0.36367 0.36513 0.36521 0.36754 Eigenvalues --- 0.37162 0.41378 0.42339 0.42977 0.43274 Eigenvalues --- 0.43678 0.44664 0.46050 0.46205 0.47004 Eigenvalues --- 0.47235 0.47470 0.48086 0.48281 0.48340 Eigenvalues --- 0.48648 0.49940 0.50236 0.50729 0.52826 Eigenvalues --- 0.53446 0.53891 0.55923 0.57264 0.61002 Eigenvalues --- 0.64514 0.65886 1.28120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.89775001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59890 0.40110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 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3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.960659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568460 2.601299 2 9 0 -3.556836 -0.948621 1.732525 3 9 0 -6.924170 -0.956232 -1.508434 4 8 0 -0.782460 0.317858 -1.213064 5 7 0 -2.185509 1.986130 0.811764 6 7 0 1.563809 -1.043262 0.235932 7 7 0 -1.977161 2.728111 -0.296808 8 7 0 -3.799975 3.456476 0.806316 9 7 0 8.661244 0.770491 -1.745182 10 6 0 -1.503145 -0.183680 -0.114880 11 6 0 -0.863791 -1.545508 0.272739 12 6 0 -1.377436 0.813515 1.056461 13 6 0 -2.968397 -0.395096 -0.486709 14 6 0 -0.773886 -2.473145 -0.935629 15 6 0 0.492089 -1.363915 0.888206 16 6 0 -3.929419 -0.769886 0.444909 17 6 0 -3.407402 -0.218025 -1.795944 18 6 0 2.656644 -0.934459 1.064376 19 6 0 -5.260753 -0.964998 0.137148 20 6 0 -4.734533 -0.403553 -2.158104 21 6 0 -3.281051 2.423678 1.445403 22 6 0 2.397081 -1.182600 2.384955 23 6 0 -5.637962 -0.774183 -1.179997 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970368 3.596937 -0.251966 26 6 0 5.120804 -0.537412 1.252838 27 6 0 4.031227 -0.254626 -0.876967 28 6 0 6.331904 -0.191553 0.686073 29 6 0 5.237725 0.091893 -1.455176 30 6 0 6.396807 0.125708 -0.674840 31 6 0 7.646038 0.481607 -1.265310 32 1 0 -1.518439 -1.986326 1.025285 33 1 0 -0.334410 1.113622 1.139821 34 1 0 -1.701166 0.378222 1.996731 35 1 0 -0.098827 -2.050060 -1.675079 36 1 0 -1.754766 -2.608267 -1.388273 37 1 0 -0.394647 -3.447287 -0.632343 38 1 0 -1.022492 1.255010 -1.303304 39 1 0 -2.679150 0.066366 -2.540516 40 1 0 -5.972093 -1.251200 0.896131 41 1 0 -5.068066 -0.265315 -3.175530 42 1 0 -3.649177 1.970927 2.350774 43 1 0 3.071654 -1.160838 3.223309 44 1 0 -3.091754 4.355833 -1.006510 45 1 0 5.088276 -0.786957 2.303818 46 1 0 3.129381 -0.282474 -1.469855 47 1 0 7.228770 -0.167835 1.287726 48 1 0 5.289324 0.337133 -2.506074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941984 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665804 3.075259 4.854501 7 N 5.853857 4.486861 6.286121 2.841857 1.350139 8 N 7.008944 4.507977 5.881382 4.799397 2.183677 9 N 9.329282 12.819176 15.682562 9.469508 11.210165 10 C 3.787836 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145844 6.360434 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281985 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249317 9.920273 4.310739 5.660398 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585654 21 C 5.786130 3.395718 5.781112 4.212468 1.339089 22 C 1.710648 5.994126 10.104229 5.030567 5.789293 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064992 5.108617 6.659108 25 C 6.973062 4.994422 6.159757 4.057463 2.083800 26 C 4.693867 8.700611 12.364523 6.454510 7.742417 27 C 4.962486 8.054178 10.995987 4.859248 6.820602 28 C 6.064791 9.972733 13.458235 7.381084 8.792294 29 C 6.276921 9.412141 12.207091 6.029287 7.989465 30 C 6.749111 10.296825 13.390814 7.201978 8.906589 31 C 8.172086 11.684903 14.643000 8.430251 10.160569 32 H 2.789243 2.394177 6.058280 3.295624 4.033731 33 H 3.239412 3.871457 7.397465 2.523898 2.072549 34 H 3.183858 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914443 2.507558 5.179716 36 H 4.821289 3.967526 5.428295 3.088412 5.112161 37 H 3.909522 4.672832 7.043263 3.829354 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522034 39 H 6.390080 4.478773 4.486769 2.328692 3.894477 40 H 6.937039 2.573825 2.602957 5.817468 4.982534 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647608 2.985720 5.846993 4.863296 2.123937 43 H 2.442976 6.797378 11.061091 6.059880 6.584582 44 H 7.926620 5.987975 6.569427 4.656258 3.121360 45 H 4.423413 8.665476 12.603999 6.932145 7.926171 46 H 4.890310 7.443419 10.076176 3.965961 6.212923 47 H 6.762500 10.822974 14.448037 8.406525 9.669269 48 H 7.097243 9.893100 12.322236 6.207963 8.342683 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588682 10.913557 13.000255 0.000000 10 C 3.204397 2.955725 4.401677 10.338430 0.000000 11 C 2.479284 4.452842 5.824580 10.008104 1.553577 12 C 3.573767 2.420059 3.593955 10.422387 1.543450 13 C 4.635000 3.282230 4.147051 11.755463 1.526407 14 C 2.980259 5.376712 6.881278 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073996 4.243761 12.872221 2.558087 17 C 5.433458 3.601766 4.519716 12.109168 2.540344 18 C 1.375662 6.061303 7.812479 6.845121 4.388412 19 C 6.825725 4.960781 4.704369 14.155461 3.846244 20 C 6.768290 4.568900 4.955907 13.453465 3.829488 21 C 6.079076 2.197296 1.320752 12.471218 3.520475 22 C 2.309125 6.451318 7.900419 7.753214 4.739070 23 C 7.344574 5.142718 5.022162 14.393497 4.310439 24 C 2.447950 6.832024 8.743924 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062872 4.057659 26 C 3.733925 7.965309 9.784213 4.820109 6.772923 27 C 2.819334 6.733055 8.827992 4.820966 5.587047 28 C 4.864439 8.861775 10.769287 3.501764 7.875886 29 C 4.200723 7.768271 9.905290 3.502154 6.878347 30 C 5.055084 8.777172 10.828767 2.586320 7.925814 31 C 6.447671 9.929287 12.006361 1.159471 9.245196 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012042 2.714610 4.196467 9.453188 2.150165 34 H 3.972543 3.295220 3.911232 11.024307 2.194048 35 H 2.725796 5.315890 7.083626 9.203221 2.808862 36 H 4.012509 5.451393 6.766107 10.956124 2.750176 37 H 3.220060 6.383766 7.831215 10.051727 3.485350 38 H 3.786852 2.023475 4.124483 9.705913 1.926969 39 H 5.190629 3.551324 4.893912 11.390034 2.707253 40 H 7.567623 5.763463 5.185400 15.006609 4.704598 41 H 7.498336 5.177001 5.595970 13.842426 4.699245 42 H 6.382250 3.221592 2.148243 13.029365 3.915001 43 H 3.348409 7.280499 8.624426 7.723953 5.746923 44 H 7.236584 2.096538 2.144005 12.309885 4.891406 45 H 4.094352 8.308993 9.962442 5.620155 7.047048 46 H 2.437113 6.042883 8.196138 5.637912 4.827631 47 H 5.827900 9.779898 11.618976 3.482954 8.843862 48 H 4.827374 7.962376 10.164525 3.483763 7.219881 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396507 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471728 6.136365 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538014 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147539 6.640082 8.275353 6.579045 4.716044 27 C 5.191282 5.842320 7.011903 5.292862 4.107537 28 C 7.333626 7.783397 9.376164 7.637266 5.959759 29 C 6.549448 7.112623 8.277410 6.556586 5.489251 30 C 7.510470 7.994332 9.381561 7.631573 6.287113 31 C 8.882116 9.323297 10.679001 8.929411 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645339 6.465170 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756705 6.230371 5.514558 43 H 4.933716 5.328010 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334650 6.776639 8.535255 6.906678 4.843736 46 H 4.536222 5.281559 6.177553 4.507764 3.699362 47 H 8.271501 8.665062 10.352897 8.619760 6.853692 48 H 7.009063 7.573921 8.532523 6.864873 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183407 6.832166 4.136892 4.805321 22 C 6.630137 7.218195 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885409 7.713644 1.466523 9.229002 9.082046 25 C 4.524882 4.138696 7.343676 5.119426 4.769650 26 C 9.089188 9.062416 2.503048 10.450087 10.429771 27 C 8.086083 7.495269 2.473957 9.374111 8.860138 28 C 10.280437 10.050631 3.768628 11.631390 11.428049 29 C 9.401570 8.657389 3.750135 10.671014 10.009270 30 C 10.425300 9.874084 4.258832 11.736596 11.242194 31 C 11.767851 11.088264 5.685660 13.063109 12.444241 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625842 5.440117 5.704316 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561429 3.783864 4.042499 5.577365 4.943082 36 H 3.386639 2.934392 5.317674 4.161633 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350062 4.695236 7.061124 4.014595 5.210195 43 H 7.542372 8.249846 2.210084 8.887730 9.511552 44 H 5.392707 4.652205 8.082069 5.858647 5.164944 45 H 9.207316 9.450306 2.733278 10.574902 10.795523 46 H 7.330113 6.545229 2.659114 8.569868 7.894903 47 H 11.206159 11.074280 4.641329 12.567715 12.451904 48 H 9.742639 8.743313 4.614765 10.953825 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761730 8.799864 0.000000 24 C 7.889501 2.532270 9.736537 0.000000 25 C 2.086654 7.655510 5.204228 8.115827 0.000000 26 C 8.910461 3.019374 11.032942 1.398951 9.210013 27 C 8.126262 3.764532 9.687879 1.398626 8.015454 28 C 9.991243 4.399000 12.128453 2.417414 10.087856 29 C 9.296243 4.943702 10.913587 2.418030 9.005878 30 C 10.170401 5.203059 12.078935 2.792511 9.998611 31 C 11.424574 6.606479 13.343499 4.219359 11.110366 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779422 6.088763 4.654230 3.879717 34 H 2.642705 4.402558 5.188256 5.930551 4.126456 35 H 6.314926 4.844164 5.705698 4.822753 6.493040 36 H 5.973252 5.788577 4.299588 6.342467 6.424441 37 H 6.864152 4.693255 5.910817 5.330215 7.510001 38 H 3.744632 5.589157 5.043352 5.593851 3.222445 39 H 4.669770 7.182499 3.363347 7.317101 4.217487 40 H 4.587824 8.500846 2.156269 9.957265 5.816607 41 H 5.637121 9.353547 2.136792 9.739871 5.278689 42 H 1.077124 6.819321 4.894614 8.231678 3.143079 43 H 7.507767 1.076271 9.767088 2.938355 8.439193 44 H 3.127449 8.503151 5.729776 8.726125 1.077030 45 H 9.005038 2.721332 11.277825 2.156388 9.523251 46 H 7.544245 4.025673 8.785904 2.139168 7.330759 47 H 10.825763 5.057556 13.115262 3.397043 10.980281 48 H 9.665359 5.881906 11.063412 3.397907 9.161323 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700706 4.999832 6.808018 6.231101 7.041183 34 H 6.923225 6.443522 8.159209 7.755376 8.531016 35 H 6.172954 4.573611 7.098126 5.754572 6.922985 36 H 7.650973 6.267279 8.691240 7.496017 8.627384 37 H 6.514713 5.462718 7.588446 6.702720 7.674109 38 H 6.891061 5.291582 7.754824 6.369161 7.531022 39 H 8.694444 6.920953 9.574784 7.990964 9.265919 40 H 11.121561 10.208009 12.351329 11.532240 12.544064 41 H 11.112946 9.385129 12.036475 10.454499 11.740940 42 H 9.187480 8.623225 10.347441 9.848504 10.652745 43 H 2.910401 4.307465 4.243384 5.305602 5.282747 44 H 9.823167 8.485869 10.599475 9.368174 10.394073 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358926 3.320350 0.000000 34 H 9.900598 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503583 4.718171 4.514449 1.770872 37 H 8.971593 2.478920 4.893473 4.822192 1.768347 38 H 8.703046 4.021760 2.542107 3.481320 3.451791 39 H 10.411920 4.275013 4.487698 4.651915 3.447652 40 H 13.897048 4.515765 6.118435 4.701824 6.461002 41 H 12.878482 5.762689 6.552193 6.205034 5.489080 42 H 11.953076 4.685810 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595145 5.162655 5.902277 44 H 11.418265 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835336 5.862816 6.895540 6.658311 46 H 4.585395 5.543561 4.556023 5.982301 3.686164 47 H 2.667186 8.938089 7.672398 8.974666 8.124941 48 H 2.667297 8.013400 6.746989 8.315281 5.951589 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337886 4.230133 43 H 6.830525 5.666492 6.564188 8.234042 9.338805 44 H 7.101547 8.264566 3.739656 4.574160 6.584468 45 H 7.985984 6.764676 7.383932 9.193946 11.159251 46 H 5.410255 4.810015 4.430536 5.916674 9.453738 47 H 9.686104 8.518096 8.764773 10.624366 13.251031 48 H 7.716480 7.080976 6.490622 7.973146 11.870860 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392408 7.465844 0.000000 44 H 5.474072 4.155702 9.290458 0.000000 45 H 11.551912 9.162490 2.247669 10.213689 0.000000 46 H 8.373038 8.100856 4.775001 7.773744 4.281633 47 H 13.082138 11.137060 4.691924 11.499578 2.448973 48 H 10.396472 10.303157 6.323591 9.414940 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655319690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257124830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3219 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2399 765. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003341 -0.000001984 2 9 0.000000410 -0.000003470 -0.000000870 3 9 0.000000199 -0.000000133 -0.000000603 4 8 -0.000000207 0.000001333 0.000000636 5 7 -0.000000783 -0.000001955 0.000003420 6 7 0.000000155 0.000000112 -0.000001182 7 7 -0.000000646 -0.000000084 0.000003626 8 7 -0.000000756 -0.000002588 0.000005197 9 7 -0.000000487 0.000005069 0.000000522 10 6 0.000000106 -0.000000367 -0.000000052 11 6 0.000000517 -0.000000664 -0.000001811 12 6 -0.000000098 -0.000002023 0.000001307 13 6 0.000000094 -0.000000245 -0.000000082 14 6 0.000000690 0.000001048 -0.000003150 15 6 0.000000730 -0.000000950 -0.000001979 16 6 0.000000152 -0.000001869 -0.000000544 17 6 -0.000000155 0.000001366 0.000000004 18 6 0.000000211 -0.000000600 -0.000001713 19 6 0.000000300 -0.000001835 -0.000000788 20 6 -0.000000111 0.000001421 -0.000000027 21 6 -0.000000947 -0.000002687 0.000003573 22 6 0.000000585 -0.000002475 -0.000001553 23 6 0.000000095 -0.000000191 -0.000000450 24 6 0.000000230 0.000000601 -0.000000978 25 6 -0.000001545 -0.000000455 0.000005377 26 6 0.000000193 -0.000000114 -0.000000985 27 6 -0.000000023 0.000002464 -0.000000509 28 6 0.000000096 0.000001025 -0.000000534 29 6 -0.000000289 0.000003620 -0.000000171 30 6 -0.000000238 0.000002909 -0.000000220 31 6 -0.000000045 0.000004186 0.000000084 32 1 0.000000663 -0.000001869 -0.000002445 33 1 -0.000000268 -0.000001628 0.000001668 34 1 -0.000000013 -0.000003234 0.000000788 35 1 0.000000467 0.000002224 -0.000002622 36 1 0.000000672 0.000001319 -0.000003268 37 1 0.000000997 0.000000740 -0.000004513 38 1 -0.000000553 0.000001472 0.000001923 39 1 -0.000000226 0.000002604 0.000000429 40 1 0.000000446 -0.000003097 -0.000001095 41 1 -0.000000191 0.000002704 0.000000180 42 1 -0.000000389 -0.000004321 0.000002992 43 1 0.000000648 -0.000003404 -0.000001599 44 1 -0.000001434 0.000000342 0.000006287 45 1 0.000000410 -0.000001538 -0.000001331 46 1 -0.000000034 0.000002985 -0.000000469 47 1 0.000000165 0.000000518 -0.000000659 48 1 -0.000000320 0.000005074 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000054 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 19 20 52 DE= 4.14D-11 DEPred=-3.96D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00253 0.00350 0.00409 0.00632 Eigenvalues --- 0.00788 0.00989 0.01378 0.01459 0.01592 Eigenvalues --- 0.01734 0.01862 0.01943 0.02105 0.02122 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02233 Eigenvalues --- 0.02234 0.02245 0.02258 0.02274 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02469 Eigenvalues --- 0.02507 0.02538 0.02766 0.03204 0.04026 Eigenvalues --- 0.04925 0.04957 0.05172 0.05539 0.05670 Eigenvalues --- 0.05751 0.05906 0.05972 0.06346 0.06514 Eigenvalues --- 0.07698 0.08154 0.08543 0.09291 0.12415 Eigenvalues --- 0.15037 0.15307 0.15563 0.15926 0.15990 Eigenvalues --- 0.15997 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16027 0.16057 0.16077 0.16780 0.17184 Eigenvalues --- 0.17831 0.19541 0.20180 0.21966 0.22051 Eigenvalues --- 0.22594 0.22987 0.23170 0.23933 0.24024 Eigenvalues --- 0.24225 0.24527 0.24740 0.24993 0.25048 Eigenvalues --- 0.25184 0.25884 0.26152 0.26900 0.27821 Eigenvalues --- 0.28732 0.29413 0.29882 0.30544 0.31600 Eigenvalues --- 0.33271 0.33848 0.34198 0.34870 0.34976 Eigenvalues --- 0.35030 0.35069 0.35317 0.35483 0.35774 Eigenvalues --- 0.35932 0.35938 0.35973 0.36026 0.36076 Eigenvalues --- 0.36162 0.36366 0.36514 0.36549 0.36760 Eigenvalues --- 0.37355 0.41335 0.42317 0.42979 0.43384 Eigenvalues --- 0.43718 0.44595 0.45933 0.46179 0.47054 Eigenvalues --- 0.47290 0.47460 0.48083 0.48323 0.48379 Eigenvalues --- 0.48668 0.50033 0.50357 0.51072 0.52923 Eigenvalues --- 0.53442 0.53902 0.55943 0.57262 0.60780 Eigenvalues --- 0.64161 0.65983 1.28122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.25983442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55834 0.44166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 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0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 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1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 -0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 0.00000 2.10772 A59 2.25120 0.00000 -0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 -0.00000 0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 -0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 0.00000 2.07521 A72 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 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0.00000 -2.94932 D43 1.25168 0.00000 -0.00000 0.00000 0.00000 1.25168 D44 -0.85231 -0.00000 -0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 0.00000 -0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 0.00000 -0.00000 0.00000 0.00000 -2.91587 D47 1.26333 -0.00000 -0.00000 0.00000 0.00000 1.26333 D48 -3.03885 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 0.00000 0.00000 -0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 0.00000 -0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 0.00000 -0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 0.00000 -0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 -0.00000 -0.00000 0.00000 -0.00000 -1.04099 D58 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D59 1.04850 -0.00000 -0.00000 0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00273 D79 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 -0.00000 -0.00000 -0.00000 -0.00000 -3.13608 D81 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 -0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 -0.00000 0.00000 -3.13869 D87 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06197 0.00000 0.00000 0.00000 0.00000 -3.06197 D90 0.07939 0.00000 0.00000 0.00000 0.00000 0.07939 D91 0.08234 0.00000 0.00000 0.00000 0.00000 0.08235 D92 -3.05948 0.00000 0.00000 0.00000 0.00000 -3.05948 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00846 0.00000 0.00000 -0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 -0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14009 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.934795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568456 2.601301 2 9 0 -3.556837 -0.948621 1.732524 3 9 0 -6.924168 -0.956233 -1.508437 4 8 0 -0.782459 0.317859 -1.213063 5 7 0 -2.185511 1.986130 0.811765 6 7 0 1.563809 -1.043261 0.235933 7 7 0 -1.977162 2.728112 -0.296807 8 7 0 -3.799978 3.456474 0.806316 9 7 0 8.661244 0.770487 -1.745184 10 6 0 -1.503145 -0.183679 -0.114879 11 6 0 -0.863790 -1.545508 0.272741 12 6 0 -1.377436 0.813516 1.056462 13 6 0 -2.968397 -0.395095 -0.486709 14 6 0 -0.773886 -2.473145 -0.935626 15 6 0 0.492089 -1.363913 0.888208 16 6 0 -3.929420 -0.769886 0.444908 17 6 0 -3.407400 -0.218025 -1.795945 18 6 0 2.656645 -0.934458 1.064376 19 6 0 -5.260753 -0.964998 0.137146 20 6 0 -4.734531 -0.403554 -2.158105 21 6 0 -3.281054 2.423677 1.445403 22 6 0 2.397082 -1.182597 2.384956 23 6 0 -5.637961 -0.774183 -1.179999 24 6 0 3.953439 -0.572926 0.482734 25 6 0 -2.970371 3.596937 -0.251966 26 6 0 5.120806 -0.537416 1.252837 27 6 0 4.031227 -0.254623 -0.876966 28 6 0 6.331905 -0.191558 0.686071 29 6 0 5.237724 0.091895 -1.455176 30 6 0 6.396808 0.125707 -0.674841 31 6 0 7.646039 0.481604 -1.265312 32 1 0 -1.518438 -1.986325 1.025287 33 1 0 -0.334411 1.113624 1.139822 34 1 0 -1.701167 0.378222 1.996732 35 1 0 -0.098827 -2.050060 -1.675078 36 1 0 -1.754766 -2.608268 -1.388271 37 1 0 -0.394647 -3.447286 -0.632340 38 1 0 -1.022491 1.255011 -1.303302 39 1 0 -2.679148 0.066366 -2.540516 40 1 0 -5.972093 -1.251200 0.896129 41 1 0 -5.068064 -0.265316 -3.175532 42 1 0 -3.649180 1.970925 2.350773 43 1 0 3.071655 -1.160834 3.223309 44 1 0 -3.091756 4.355832 -1.006510 45 1 0 5.088278 -0.786964 2.303816 46 1 0 3.129380 -0.282468 -1.469853 47 1 0 7.228772 -0.167843 1.287723 48 1 0 5.289322 0.337138 -2.506074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521010 4.240003 6.279422 0.000000 5 N 4.941984 3.367654 6.041168 2.975166 0.000000 6 N 2.557707 5.335706 8.665804 3.075258 4.854503 7 N 5.853856 4.486861 6.286121 2.841858 1.350139 8 N 7.008943 4.507975 5.881380 4.799397 2.183677 9 N 9.329282 12.819177 15.682560 9.469507 11.210168 10 C 3.787835 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289310 16 C 5.209070 1.352301 3.580335 3.719599 3.281985 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249318 9.920273 4.310738 5.660399 19 C 6.519259 2.334272 2.339866 4.850144 4.315249 20 C 7.350514 4.101348 2.349901 4.127034 4.585654 21 C 5.786130 3.395716 5.781110 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030566 5.789293 23 C 7.460996 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622819 11.064991 5.108617 6.659110 25 C 6.973061 4.994420 6.159756 4.057464 2.083801 26 C 4.693867 8.700613 12.364523 6.454510 7.742422 27 C 4.962487 8.054178 10.995985 4.859246 6.820602 28 C 6.064791 9.972735 13.458235 7.381084 8.792298 29 C 6.276921 9.412142 12.207089 6.029286 7.989466 30 C 6.749111 10.296826 13.390813 7.201978 8.906591 31 C 8.172087 11.684905 14.642999 8.430251 10.160572 32 H 2.789243 2.394177 6.058280 3.295624 4.033730 33 H 3.239411 3.871457 7.397465 2.523898 2.072550 34 H 3.183857 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507559 5.179717 36 H 4.821289 3.967524 5.428294 3.088413 5.112161 37 H 3.909523 4.672832 7.043262 3.829355 5.900394 38 H 5.132308 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937040 2.573825 2.602957 5.817468 4.982533 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647608 2.985717 5.846991 4.863296 2.123936 43 H 2.442976 6.797380 11.061092 6.059879 6.584582 44 H 7.926619 5.987974 6.569426 4.656259 3.121360 45 H 4.423413 8.665479 12.603999 6.932145 7.926177 46 H 4.890310 7.443418 10.076174 3.965958 6.212921 47 H 6.762500 10.822977 14.448037 8.406525 9.669274 48 H 7.097243 9.893100 12.322233 6.207961 8.342683 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588682 10.913560 13.000259 0.000000 10 C 3.204397 2.955726 4.401677 10.338430 0.000000 11 C 2.479283 4.452842 5.824579 10.008104 1.553577 12 C 3.573767 2.420059 3.593955 10.422389 1.543450 13 C 4.634999 3.282230 4.147050 11.755463 1.526407 14 C 2.980258 5.376713 6.881277 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503996 4.073995 4.243758 12.872221 2.558087 17 C 5.433458 3.601766 4.519715 12.109167 2.540345 18 C 1.375662 6.061304 7.812481 6.845121 4.388412 19 C 6.825725 4.960780 4.704366 14.155461 3.846244 20 C 6.768289 4.568900 4.955905 13.453463 3.829488 21 C 6.079077 2.197296 1.320751 12.471222 3.520475 22 C 2.309125 6.451318 7.900420 7.753214 4.739070 23 C 7.344574 5.142718 5.022160 14.393496 4.310439 24 C 2.447950 6.832025 8.743927 5.378830 5.502996 25 C 6.506018 1.320352 1.352012 12.062876 4.057659 26 C 3.733925 7.965313 9.784218 4.820109 6.772924 27 C 2.819334 6.733055 8.827992 4.820966 5.587046 28 C 4.864439 8.861779 10.769293 3.501764 7.875887 29 C 4.200723 7.768271 9.905291 3.502154 6.878347 30 C 5.055084 8.777175 10.828771 2.586320 7.925814 31 C 6.447671 9.929290 12.006365 1.159471 9.245197 32 H 3.318539 4.917751 5.905712 10.904195 2.133013 33 H 3.012044 2.714610 4.196467 9.453191 2.150165 34 H 3.972544 3.295220 3.911232 11.024309 2.194048 35 H 2.725796 5.315891 7.083625 9.203220 2.808862 36 H 4.012508 5.451394 6.766106 10.956124 2.750176 37 H 3.220060 6.383767 7.831214 10.051726 3.485350 38 H 3.786852 2.023476 4.124483 9.705914 1.926968 39 H 5.190628 3.551324 4.893912 11.390032 2.707253 40 H 7.567624 5.763462 5.185398 15.006610 4.704598 41 H 7.498335 5.177001 5.595969 13.842424 4.699245 42 H 6.382251 3.221592 2.148243 13.029369 3.915000 43 H 3.348409 7.280499 8.624426 7.723953 5.746923 44 H 7.236585 2.096538 2.144005 12.309889 4.891406 45 H 4.094351 8.308998 9.962448 5.620155 7.047049 46 H 2.437114 6.042880 8.196135 5.637912 4.827629 47 H 5.827900 9.779903 11.618983 3.482954 8.843863 48 H 4.827375 7.962375 10.164525 3.483763 7.219880 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483205 17 C 3.537177 3.649802 1.392184 3.572270 4.870703 18 C 3.659717 4.396508 5.859852 4.258651 2.213767 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375213 22 C 3.902108 4.471728 6.136365 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496367 24 C 4.918914 5.538016 6.991656 5.288684 3.573655 25 C 5.581911 3.463648 3.998928 6.491366 6.156188 26 C 6.147538 6.640085 8.275353 6.579043 4.716044 27 C 5.191282 5.842320 7.011901 5.292862 4.107537 28 C 7.333625 7.783400 9.376164 7.637265 5.959759 29 C 6.549447 7.112623 8.277409 6.556586 5.489251 30 C 7.510470 7.994333 9.381561 7.631572 6.287113 31 C 8.882116 9.323299 10.679001 8.929411 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715526 1.085537 2.893332 4.193909 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715921 3.897555 2.124791 3.557360 4.884525 40 H 5.154609 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756704 6.230369 5.514558 43 H 4.933716 5.328010 7.129713 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334649 6.776643 8.535257 6.906676 4.843735 46 H 4.536222 5.281557 6.177551 4.507765 3.699362 47 H 8.271500 8.665066 10.352898 8.619758 6.853692 48 H 7.009063 7.573920 8.532521 6.864874 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183406 6.832168 4.136890 4.805320 22 C 6.630138 7.218195 1.368531 7.983885 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885410 7.713643 1.466523 9.229002 9.082045 25 C 4.524881 4.138696 7.343677 5.119424 4.769649 26 C 9.089190 9.062416 2.503048 10.450088 10.429770 27 C 8.086083 7.495267 2.473957 9.374110 8.860136 28 C 10.280438 10.050631 3.768628 11.631391 11.428049 29 C 9.401569 8.657387 3.750135 10.671013 10.009268 30 C 10.425301 9.874083 4.258832 11.736596 11.242193 31 C 11.767851 11.088263 5.685660 13.063109 12.444239 32 H 2.762136 3.828108 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625844 5.440117 5.704315 34 H 2.948121 4.201326 4.645745 4.234731 5.203378 35 H 4.561428 3.783862 4.042499 5.577364 4.943081 36 H 3.386637 2.934392 5.317674 4.161631 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350059 4.695235 7.061125 4.014593 5.210194 43 H 7.542373 8.249846 2.210084 8.887731 9.511552 44 H 5.392706 4.652205 8.082070 5.858645 5.164943 45 H 9.207318 9.450306 2.733278 10.574904 10.795524 46 H 7.330112 6.545226 2.659114 8.569867 7.894900 47 H 11.206160 11.074280 4.641329 12.567717 12.451904 48 H 9.742638 8.743310 4.614765 10.953823 10.057203 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889503 2.532270 9.736537 0.000000 25 C 2.086654 7.655511 5.204227 8.115829 0.000000 26 C 8.910466 3.019374 11.032942 1.398951 9.210018 27 C 8.126263 3.764532 9.687877 1.398626 8.015454 28 C 9.991248 4.399000 12.128453 2.417414 10.087861 29 C 9.296244 4.943702 10.913585 2.418030 9.005879 30 C 10.170404 5.203059 12.078934 2.792511 9.998615 31 C 11.424578 6.606479 13.343498 4.219359 11.110370 32 H 4.767749 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779423 6.088763 4.654232 3.879717 34 H 2.642705 4.402558 5.188257 5.930552 4.126456 35 H 6.314926 4.844164 5.705696 4.822752 6.493041 36 H 5.973251 5.788577 4.299587 6.342466 6.424441 37 H 6.864151 4.693255 5.910817 5.330214 7.510001 38 H 3.744632 5.589156 5.043352 5.593851 3.222446 39 H 4.669770 7.182498 3.363348 7.317099 4.217487 40 H 4.587822 8.500848 2.156269 9.957266 5.816605 41 H 5.637120 9.353546 2.136792 9.739869 5.278689 42 H 1.077124 6.819322 4.894612 8.231681 3.143079 43 H 7.507768 1.076271 9.767089 2.938355 8.439193 44 H 3.127448 8.503151 5.729775 8.726127 1.077030 45 H 9.005044 2.721332 11.277825 2.156388 9.523257 46 H 7.544243 4.025673 8.785902 2.139168 7.330756 47 H 10.825770 5.057556 13.115263 3.397043 10.980288 48 H 9.665359 5.881906 11.063409 3.397907 9.161322 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799315 6.116874 8.060034 7.491156 8.366734 33 H 5.700710 4.999833 6.808022 6.231102 7.041185 34 H 6.923228 6.443522 8.159212 7.755377 8.531018 35 H 6.172952 4.573611 7.098125 5.754573 6.922984 36 H 7.650971 6.267279 8.691239 7.496017 8.627384 37 H 6.514710 5.462719 7.588444 6.702720 7.674108 38 H 6.891062 5.291580 7.754825 6.369160 7.531022 39 H 8.694443 6.920950 9.574783 7.990962 9.265917 40 H 11.121562 10.208009 12.351330 11.532239 12.544064 41 H 11.112945 9.385127 12.036474 10.454496 11.740938 42 H 9.187485 8.623225 10.347446 9.848506 10.652748 43 H 2.910401 4.307465 4.243384 5.305602 5.282746 44 H 9.823172 8.485868 10.599481 9.368175 10.394076 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358929 3.320350 0.000000 34 H 9.900600 2.562846 1.772888 0.000000 35 H 8.158442 3.051447 4.241233 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514448 1.770872 37 H 8.971592 2.478920 4.893474 4.822192 1.768347 38 H 8.703046 4.021760 2.542106 3.481320 3.451792 39 H 10.411918 4.275013 4.487698 4.651916 3.447651 40 H 13.897049 4.515765 6.118435 4.701825 6.461001 41 H 12.878480 5.762690 6.552193 6.205034 5.489079 42 H 11.953080 4.685809 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595145 5.162656 5.902277 44 H 11.418269 6.842988 4.766719 5.174416 7.102117 45 H 4.570567 6.835335 5.862821 6.895544 6.658308 46 H 4.585395 5.543561 4.556021 5.982300 3.686166 47 H 2.667186 8.938089 7.672403 8.974670 8.124939 48 H 2.667297 8.013401 6.746989 8.315281 5.951590 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055457 4.604979 2.384970 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207919 6.989132 4.556786 5.337885 4.230131 43 H 6.830525 5.666493 6.564187 8.234041 9.338807 44 H 7.101547 8.264567 3.739657 4.574160 6.584466 45 H 7.985982 6.764672 7.383933 9.193945 11.159253 46 H 5.410257 4.810017 4.430532 5.916671 9.453736 47 H 9.686102 8.518092 8.764774 10.624365 13.251032 48 H 7.716481 7.080978 6.490619 7.973143 11.870859 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392408 7.465845 0.000000 44 H 5.474072 4.155701 9.290458 0.000000 45 H 11.551911 9.162496 2.247669 10.213696 0.000000 46 H 8.373035 8.100854 4.775001 7.773741 4.281633 47 H 13.082137 11.137066 4.691924 11.499585 2.448973 48 H 10.396469 10.303157 6.323591 9.414939 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655414797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257219915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 -0.000003288 -0.000002078 2 9 0.000000400 -0.000003474 -0.000000888 3 9 0.000000124 -0.000000143 -0.000000615 4 8 -0.000000236 0.000001411 0.000000629 5 7 -0.000000578 -0.000001781 0.000002966 6 7 0.000000324 0.000000185 -0.000001436 7 7 -0.000000975 -0.000000281 0.000004052 8 7 -0.000001145 -0.000002220 0.000005117 9 7 -0.000000333 0.000005117 0.000000457 10 6 -0.000000009 -0.000000314 0.000000019 11 6 0.000000453 -0.000000629 -0.000001894 12 6 -0.000000219 -0.000001828 0.000001363 13 6 0.000000026 -0.000000296 -0.000000184 14 6 0.000000665 0.000001007 -0.000003156 15 6 0.000000417 -0.000001079 -0.000001733 16 6 0.000000285 -0.000001842 -0.000000614 17 6 -0.000000080 0.000001352 0.000000154 18 6 0.000000353 -0.000000622 -0.000001268 19 6 0.000000294 -0.000001848 -0.000000739 20 6 -0.000000062 0.000001436 -0.000000045 21 6 -0.000000562 -0.000003069 0.000003669 22 6 0.000000539 -0.000002493 -0.000001638 23 6 0.000000125 -0.000000180 -0.000000470 24 6 0.000000191 0.000000589 -0.000000947 25 6 -0.000001106 -0.000000608 0.000005221 26 6 0.000000315 -0.000000070 -0.000000981 27 6 0.000000018 0.000002461 -0.000000593 28 6 0.000000107 0.000001116 -0.000000782 29 6 -0.000000014 0.000003616 -0.000000092 30 6 -0.000000030 0.000002955 -0.000000244 31 6 -0.000000630 0.000004015 0.000000343 32 1 0.000000683 -0.000001867 -0.000002444 33 1 -0.000000310 -0.000001658 0.000001676 34 1 0.000000017 -0.000003249 0.000000773 35 1 0.000000488 0.000002238 -0.000002648 36 1 0.000000688 0.000001326 -0.000003259 37 1 0.000001007 0.000000724 -0.000004510 38 1 -0.000000524 0.000001428 0.000001910 39 1 -0.000000266 0.000002593 0.000000443 40 1 0.000000427 -0.000003103 -0.000001083 41 1 -0.000000202 0.000002706 0.000000173 42 1 -0.000000481 -0.000004349 0.000003126 43 1 0.000000574 -0.000003405 -0.000001710 44 1 -0.000001493 0.000000406 0.000006271 45 1 0.000000389 -0.000001516 -0.000001330 46 1 -0.000000080 0.000002960 -0.000000508 47 1 0.000000078 0.000000532 -0.000000668 48 1 -0.000000356 0.000005039 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000033 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 19 20 53 DE= -1.23D-11 DEPred=-1.93D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 9.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00244 0.00351 0.00357 0.00626 Eigenvalues --- 0.00797 0.00988 0.01376 0.01458 0.01593 Eigenvalues --- 0.01729 0.01862 0.01942 0.02104 0.02122 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02233 Eigenvalues --- 0.02234 0.02245 0.02258 0.02274 0.02285 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02470 Eigenvalues --- 0.02503 0.02537 0.02765 0.03206 0.04045 Eigenvalues --- 0.04929 0.04965 0.05171 0.05522 0.05671 Eigenvalues --- 0.05749 0.05865 0.05962 0.06291 0.06520 Eigenvalues --- 0.07727 0.08165 0.08499 0.09295 0.12327 Eigenvalues --- 0.15115 0.15307 0.15550 0.15897 0.15992 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16025 0.16060 0.16076 0.16694 0.17199 Eigenvalues --- 0.17842 0.19542 0.20180 0.21877 0.22050 Eigenvalues --- 0.22599 0.23056 0.23144 0.23952 0.24034 Eigenvalues --- 0.24187 0.24519 0.24741 0.25001 0.25042 Eigenvalues --- 0.25176 0.25880 0.26166 0.26930 0.27883 Eigenvalues --- 0.28717 0.29351 0.29931 0.30465 0.31833 Eigenvalues --- 0.33243 0.33834 0.34237 0.34823 0.34971 Eigenvalues --- 0.35018 0.35064 0.35325 0.35487 0.35766 Eigenvalues --- 0.35929 0.35938 0.35971 0.36023 0.36073 Eigenvalues --- 0.36159 0.36367 0.36515 0.36561 0.36772 Eigenvalues --- 0.37184 0.41430 0.42391 0.42978 0.43299 Eigenvalues --- 0.43683 0.44611 0.46039 0.46203 0.46999 Eigenvalues --- 0.47240 0.47476 0.48096 0.48283 0.48373 Eigenvalues --- 0.48660 0.49953 0.50349 0.50728 0.52715 Eigenvalues --- 0.53438 0.53833 0.55922 0.57285 0.61006 Eigenvalues --- 0.64674 0.65913 1.28112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.27450234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23723495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 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2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.038028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568453 2.601290 2 9 0 -3.556834 -0.948642 1.732518 3 9 0 -6.924171 -0.956228 -1.508437 4 8 0 -0.782464 0.317874 -1.213061 5 7 0 -2.185518 1.986125 0.811780 6 7 0 1.563812 -1.043259 0.235923 7 7 0 -1.977172 2.728115 -0.296787 8 7 0 -3.799987 3.456467 0.806344 9 7 0 8.661261 0.770457 -1.745180 10 6 0 -1.503147 -0.183675 -0.114880 11 6 0 -0.863789 -1.545505 0.272728 12 6 0 -1.377441 0.813511 1.056468 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773882 -2.473132 -0.935647 15 6 0 0.492091 -1.363912 0.888196 16 6 0 -3.929419 -0.769894 0.444905 17 6 0 -3.407405 -0.218008 -1.795943 18 6 0 2.656645 -0.934454 1.064369 19 6 0 -5.260752 -0.965006 0.137143 20 6 0 -4.734536 -0.403536 -2.158103 21 6 0 -3.281061 2.423667 1.445423 22 6 0 2.397079 -1.182592 2.384949 23 6 0 -5.637964 -0.774179 -1.180000 24 6 0 3.953442 -0.572926 0.482730 25 6 0 -2.970382 3.596938 -0.251938 26 6 0 5.120795 -0.537348 1.252851 27 6 0 4.031248 -0.254696 -0.876986 28 6 0 6.331898 -0.191497 0.686087 29 6 0 5.237748 0.091814 -1.455194 30 6 0 6.396818 0.125692 -0.674842 31 6 0 7.646052 0.481582 -1.265310 32 1 0 -1.518435 -1.986330 1.025271 33 1 0 -0.334416 1.113621 1.139830 34 1 0 -1.701170 0.378210 1.996736 35 1 0 -0.098826 -2.050038 -1.675096 36 1 0 -1.754762 -2.608254 -1.388291 37 1 0 -0.394638 -3.447274 -0.632369 38 1 0 -1.022497 1.255027 -1.303292 39 1 0 -2.679155 0.066393 -2.540513 40 1 0 -5.972091 -1.251219 0.896124 41 1 0 -5.068071 -0.265288 -3.175528 42 1 0 -3.649184 1.970909 2.350792 43 1 0 3.071650 -1.160832 3.223304 44 1 0 -3.091770 4.355838 -1.006477 45 1 0 5.088254 -0.786833 2.303845 46 1 0 3.129412 -0.282591 -1.469888 47 1 0 7.228753 -0.167729 1.287754 48 1 0 5.289360 0.336999 -2.506105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941971 3.367659 6.041166 2.975165 0.000000 6 N 2.557707 5.335707 8.665808 3.075264 4.854509 7 N 5.853844 4.486864 6.286118 2.841856 1.350139 8 N 7.008930 4.507983 5.881379 4.799397 2.183677 9 N 9.329282 12.819186 15.682575 9.469526 11.210196 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362148 2.398002 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822972 14 C 3.954013 4.145841 6.360435 2.804772 4.993115 15 C 1.743645 4.156816 7.804549 2.977948 4.289310 16 C 5.209062 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249316 9.920275 4.310741 5.660401 19 C 6.519253 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585650 21 C 5.786117 3.395724 5.781110 4.212468 1.339089 22 C 1.710648 5.994121 10.104227 5.030563 5.789286 23 C 7.460991 3.583894 1.339904 4.976902 4.848283 24 C 3.971891 7.622820 11.064996 5.108624 6.659118 25 C 6.973049 4.994426 6.159753 4.057463 2.083801 26 C 4.693866 8.700603 12.364521 6.454502 7.742394 27 C 4.962488 8.054195 10.996003 4.859280 6.820659 28 C 6.064791 9.972728 13.458236 7.381081 8.792281 29 C 6.276923 9.412159 12.207109 6.029319 7.989523 30 C 6.749112 10.296832 13.390824 7.201993 8.906613 31 C 8.172087 11.684912 14.643012 8.430267 10.160596 32 H 2.789242 2.394174 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397464 2.523897 2.072549 34 H 3.183845 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914444 2.507557 5.179715 36 H 4.821292 3.967522 5.428297 3.088413 5.112161 37 H 3.909531 4.672830 7.043266 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937033 2.573825 2.602958 5.817469 4.982534 41 H 8.298026 5.180707 2.588763 4.749504 5.410786 42 H 5.647596 2.985727 5.846992 4.863297 2.123937 43 H 2.442975 6.797372 11.061088 6.059876 6.584574 44 H 7.926607 5.987979 6.569422 4.656257 3.121360 45 H 4.423412 8.665457 12.603990 6.932124 7.926117 46 H 4.890314 7.443448 10.076200 3.966017 6.213016 47 H 6.762499 10.822963 14.448033 8.406514 9.669237 48 H 7.097245 9.893126 12.322261 6.208009 8.342768 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024476 2.251677 0.000000 9 N 7.588683 10.913593 13.000293 0.000000 10 C 3.204402 2.955725 4.401677 10.338445 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573774 2.420059 3.593955 10.422409 1.543450 13 C 4.635003 3.282228 4.147051 11.755477 1.526406 14 C 2.980256 5.376711 6.881278 10.009902 2.539114 15 C 1.294938 4.924035 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243763 12.872233 2.558087 17 C 5.433463 3.601760 4.519711 12.109184 2.540345 18 C 1.375662 6.061306 7.812482 6.845122 4.388414 19 C 6.825728 4.960780 4.704370 14.155473 3.846244 20 C 6.768294 4.568894 4.955901 13.453481 3.829487 21 C 6.079084 2.197296 1.320751 12.471251 3.520476 22 C 2.309125 6.451311 7.900411 7.753214 4.739066 23 C 7.344577 5.142715 5.022159 14.393510 4.310438 24 C 2.447950 6.832036 8.743936 5.378830 5.503002 25 C 6.506025 1.320352 1.352012 12.062913 4.057659 26 C 3.733928 7.965285 9.784185 4.820108 6.772916 27 C 2.819333 6.733120 8.828056 4.820966 5.587073 28 C 4.864441 8.861762 10.769271 3.501763 7.875884 29 C 4.200724 7.768338 9.905358 3.502154 6.878373 30 C 5.055085 8.777200 10.828795 2.586319 7.925826 31 C 6.447673 9.929320 12.006394 1.159471 9.245210 32 H 3.318538 4.917750 5.905714 10.904195 2.133013 33 H 3.012051 2.714610 4.196466 9.453213 2.150165 34 H 3.972549 3.295220 3.911232 11.024326 2.194048 35 H 2.725796 5.315888 7.083625 9.203218 2.808862 36 H 4.012507 5.451393 6.766108 10.956121 2.750177 37 H 3.220054 6.383765 7.831216 10.051712 3.485350 38 H 3.786858 2.023474 4.124483 9.705938 1.926969 39 H 5.190635 3.551316 4.893906 11.390052 2.707253 40 H 7.567625 5.763463 5.185403 15.006620 4.704597 41 H 7.498341 5.176994 5.595963 13.842443 4.699245 42 H 6.382257 3.221592 2.148242 13.029394 3.915002 43 H 3.348409 7.280492 8.624416 7.723953 5.746919 44 H 7.236592 2.096538 2.144005 12.309930 4.891405 45 H 4.094356 8.308935 9.962377 5.620154 7.047029 46 H 2.437111 6.042990 8.196241 5.637911 4.827674 47 H 5.827903 9.779864 11.618935 3.482953 8.843852 48 H 4.827374 7.962475 10.164626 3.483763 7.219918 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483204 17 C 3.537179 3.649800 1.392184 3.572273 4.870705 18 C 3.659718 4.396510 5.859854 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711233 4.804661 2.431639 4.632970 6.125348 21 C 4.792989 2.523422 3.431660 5.994504 5.375214 22 C 3.902107 4.471721 6.136362 4.769365 2.429429 23 C 5.049565 5.067011 2.784050 5.158046 6.496367 24 C 4.918915 5.538023 6.991661 5.288684 3.573656 25 C 5.581911 3.463648 3.998927 6.491365 6.156188 26 C 6.147541 6.640064 8.275347 6.579058 4.716045 27 C 5.191282 5.842365 7.011924 5.292842 4.107537 28 C 7.333628 7.783388 9.376162 7.637276 5.959761 29 C 6.549449 7.112666 8.277433 6.556567 5.489251 30 C 7.510472 7.994350 9.381572 7.631569 6.287114 31 C 8.882118 9.323317 10.679014 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754482 3.735697 39 H 3.715924 3.897553 2.124791 3.557365 4.884528 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586181 5.717898 3.413973 5.322753 6.973968 42 H 4.943879 2.859311 3.756706 6.230372 5.514560 43 H 4.933716 5.328003 7.129709 5.814389 3.485412 44 H 6.436312 4.443282 4.780869 7.211966 7.010662 45 H 6.334654 6.776597 8.535240 6.906704 4.843739 46 H 4.536222 5.281632 6.177588 4.507725 3.699362 47 H 8.271503 8.665038 10.352889 8.619777 6.853693 48 H 7.009063 7.573983 8.532555 6.864843 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742951 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408847 4.183404 6.832169 4.136893 4.805317 22 C 6.630134 7.218194 1.368531 7.983881 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885413 7.713650 1.466523 9.229006 9.082052 25 C 4.524883 4.138690 7.343679 5.119425 4.769644 26 C 9.089182 9.062413 2.503049 10.450082 10.429769 27 C 8.086102 7.495291 2.473957 9.374127 8.860157 28 C 10.280435 10.050632 3.768629 11.631388 11.428051 29 C 9.401589 8.657412 3.750136 10.671032 10.009291 30 C 10.425309 9.874097 4.258832 11.736604 11.242206 31 C 11.767861 11.088278 5.685661 13.063119 12.444255 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453680 3.625846 5.440116 5.704314 34 H 2.948121 4.201325 4.645745 4.234730 5.203376 35 H 4.561427 3.783865 4.042501 5.577364 4.943084 36 H 3.386637 2.934397 5.317675 4.161632 3.785822 37 H 4.563284 4.567146 4.301571 5.516599 5.516060 38 H 3.950531 2.846107 4.892416 4.996620 4.154608 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350065 4.695235 7.061126 4.014597 5.210193 43 H 7.542367 8.249844 2.210085 8.887726 9.511550 44 H 5.392708 4.652199 8.082072 5.858647 5.164937 45 H 9.207301 9.450294 2.733279 10.574889 10.795514 46 H 7.330143 6.545263 2.659115 8.569895 7.894932 47 H 11.206150 11.074275 4.641329 12.567708 12.451900 48 H 9.742667 8.743345 4.614766 10.953851 10.057236 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761728 8.799862 0.000000 24 C 7.889511 2.532270 9.736542 0.000000 25 C 2.086654 7.655503 5.204224 8.115840 0.000000 26 C 8.910436 3.019373 11.032939 1.398951 9.209987 27 C 8.126319 3.764534 9.687896 1.398626 8.015522 28 C 9.991228 4.398999 12.128453 2.417414 10.087841 29 C 9.296302 4.943704 10.913606 2.418031 9.005949 30 C 10.170425 5.203060 12.078945 2.792512 9.998641 31 C 11.424603 6.606479 13.343511 4.219360 11.110402 32 H 4.767751 4.222081 4.827323 5.677455 5.908663 33 H 3.239186 3.779415 6.088762 4.654240 3.879716 34 H 2.642706 4.402552 5.188255 5.930558 4.126456 35 H 6.314926 4.844168 5.705698 4.822754 6.493039 36 H 5.973253 5.788579 4.299590 6.342467 6.424441 37 H 6.864153 4.693259 5.910820 5.330209 7.510000 38 H 3.744632 5.589150 5.043353 5.593859 3.222445 39 H 4.669766 7.182499 3.363348 7.317108 4.217480 40 H 4.587827 8.500842 2.156269 9.957268 5.816608 41 H 5.637116 9.353546 2.136792 9.739877 5.278680 42 H 1.077124 6.819313 4.894613 8.231688 3.143079 43 H 7.507758 1.076271 9.767085 2.938355 8.439185 44 H 3.127448 8.503143 5.729772 8.726138 1.077030 45 H 9.004978 2.721328 11.277814 2.156389 9.523187 46 H 7.544338 4.025677 8.785930 2.139168 7.330869 47 H 10.825727 5.057554 13.115257 3.397043 10.980242 48 H 9.665447 5.881908 11.063438 3.397907 9.161430 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060036 7.491155 8.366734 33 H 5.700684 4.999886 6.808006 6.231152 7.041203 34 H 6.923208 6.443560 8.159200 7.755413 8.531031 35 H 6.172969 4.573592 7.098138 5.754556 6.922983 36 H 7.650985 6.267263 8.691250 7.496002 8.627382 37 H 6.514732 5.462679 7.588458 6.702683 7.674097 38 H 6.891045 5.291628 7.754816 6.369208 7.531041 39 H 8.694442 6.920977 9.574786 7.990990 9.265933 40 H 11.121555 10.208025 12.351326 11.532256 12.544071 41 H 11.112945 9.385149 12.036478 10.454520 11.740953 42 H 9.187456 8.623277 10.347426 9.848558 10.652767 43 H 2.910397 4.307469 4.243382 5.305605 5.282747 44 H 9.823139 8.485940 10.599460 9.368251 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358949 3.320350 0.000000 34 H 9.900615 2.562848 1.772888 0.000000 35 H 8.158441 3.051447 4.241232 4.684682 0.000000 36 H 9.896338 2.503582 4.718171 4.514449 1.770872 37 H 8.971578 2.478920 4.893474 4.822193 1.768347 38 H 8.703068 4.021760 2.542105 3.481319 3.451791 39 H 10.411936 4.275015 4.487696 4.651914 3.447655 40 H 13.897057 4.515764 6.118435 4.701824 6.461000 41 H 12.878497 5.762692 6.552191 6.205032 5.489083 42 H 11.953102 4.685813 3.631674 2.541024 6.706775 43 H 6.615914 5.155742 4.595137 5.162648 5.902281 44 H 11.418305 6.842988 4.766719 5.174416 7.102114 45 H 4.570566 6.835341 5.862765 6.895500 6.658338 46 H 4.585395 5.543557 4.556110 5.982362 3.686123 47 H 2.667186 8.938092 7.672370 8.974643 8.124960 48 H 2.667297 8.013397 6.747061 8.315334 5.951560 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791239 0.000000 39 H 3.055463 4.604984 2.384970 0.000000 40 H 4.984572 6.186027 5.968013 4.938623 0.000000 41 H 4.434154 6.199489 4.709915 2.494029 4.285751 42 H 6.207923 6.989136 4.556786 5.337883 4.230137 43 H 6.830527 5.666497 6.564182 8.234040 9.338800 44 H 7.101546 8.264565 3.739656 4.574151 6.584469 45 H 7.986008 6.764719 7.383895 9.193935 11.159237 46 H 5.410224 4.809947 4.430617 5.916712 9.453762 47 H 9.686120 8.518121 8.764752 10.624362 13.251022 48 H 7.716455 7.080921 6.490691 7.973182 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465835 0.000000 44 H 5.474062 4.155701 9.290450 0.000000 45 H 11.551904 9.162433 2.247659 10.213623 0.000000 46 H 8.373067 8.100940 4.775007 7.773859 4.281633 47 H 13.082136 11.137025 4.691919 11.499537 2.448972 48 H 10.396502 10.303236 6.323595 9.415057 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651316188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253121329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 617. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003299 -0.000002090 2 9 0.000000398 -0.000003467 -0.000000876 3 9 0.000000152 -0.000000145 -0.000000596 4 8 -0.000000172 0.000001340 0.000000588 5 7 -0.000000370 -0.000001772 0.000002781 6 7 0.000000468 0.000000165 -0.000001562 7 7 -0.000001091 -0.000000271 0.000004207 8 7 -0.000001144 -0.000002083 0.000004915 9 7 -0.000000382 0.000005153 0.000000460 10 6 0.000000065 -0.000000256 0.000000006 11 6 0.000000472 -0.000000632 -0.000001933 12 6 -0.000000282 -0.000001721 0.000001376 13 6 0.000000042 -0.000000324 -0.000000222 14 6 0.000000656 0.000000988 -0.000003184 15 6 0.000000273 -0.000001063 -0.000001565 16 6 0.000000221 -0.000001868 -0.000000560 17 6 -0.000000090 0.000001332 0.000000132 18 6 0.000000376 -0.000000632 -0.000001142 19 6 0.000000324 -0.000001835 -0.000000733 20 6 -0.000000092 0.000001416 -0.000000025 21 6 -0.000000599 -0.000003105 0.000003764 22 6 0.000000543 -0.000002429 -0.000001749 23 6 0.000000117 -0.000000166 -0.000000542 24 6 0.000000179 0.000000575 -0.000000924 25 6 -0.000001121 -0.000000625 0.000005284 26 6 0.000000241 -0.000000105 -0.000001008 27 6 -0.000000040 0.000002470 -0.000000538 28 6 0.000000086 0.000001054 -0.000000629 29 6 -0.000000203 0.000003645 -0.000000182 30 6 -0.000000065 0.000002966 -0.000000155 31 6 -0.000000324 0.000004005 0.000000229 32 1 0.000000663 -0.000001899 -0.000002425 33 1 -0.000000294 -0.000001680 0.000001709 34 1 0.000000023 -0.000003255 0.000000765 35 1 0.000000491 0.000002247 -0.000002642 36 1 0.000000675 0.000001337 -0.000003262 37 1 0.000001000 0.000000726 -0.000004499 38 1 -0.000000569 0.000001418 0.000001917 39 1 -0.000000261 0.000002604 0.000000452 40 1 0.000000419 -0.000003102 -0.000001086 41 1 -0.000000193 0.000002703 0.000000177 42 1 -0.000000506 -0.000004403 0.000003178 43 1 0.000000565 -0.000003414 -0.000001741 44 1 -0.000001488 0.000000379 0.000006294 45 1 0.000000388 -0.000001542 -0.000001342 46 1 -0.000000057 0.000002985 -0.000000505 47 1 0.000000108 0.000000514 -0.000000675 48 1 -0.000000343 0.000005073 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001869 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 0.000000041 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 19 20 54 DE= 0.00D+00 DEPred=-1.04D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00117 0.00253 0.00349 0.00365 0.00633 Eigenvalues --- 0.00791 0.00991 0.01380 0.01458 0.01592 Eigenvalues --- 0.01735 0.01863 0.01944 0.02105 0.02122 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02233 Eigenvalues --- 0.02234 0.02245 0.02258 0.02274 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02472 Eigenvalues --- 0.02504 0.02538 0.02768 0.03203 0.04033 Eigenvalues --- 0.04919 0.04959 0.05164 0.05535 0.05670 Eigenvalues --- 0.05750 0.05880 0.05963 0.06326 0.06558 Eigenvalues --- 0.07709 0.08196 0.08509 0.09285 0.12351 Eigenvalues --- 0.15080 0.15311 0.15544 0.15905 0.15990 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16028 0.16062 0.16077 0.16714 0.17200 Eigenvalues --- 0.17808 0.19492 0.20156 0.21927 0.22052 Eigenvalues --- 0.22592 0.22998 0.23161 0.23918 0.24026 Eigenvalues --- 0.24228 0.24519 0.24742 0.25001 0.25044 Eigenvalues --- 0.25170 0.25877 0.26204 0.26930 0.27843 Eigenvalues --- 0.28716 0.29374 0.29914 0.30515 0.31687 Eigenvalues --- 0.33239 0.33872 0.34220 0.34905 0.34972 Eigenvalues --- 0.35028 0.35082 0.35330 0.35523 0.35778 Eigenvalues --- 0.35936 0.35948 0.35979 0.36023 0.36074 Eigenvalues --- 0.36165 0.36366 0.36517 0.36554 0.36777 Eigenvalues --- 0.37312 0.41476 0.42384 0.42984 0.43307 Eigenvalues --- 0.43697 0.44559 0.45959 0.46173 0.47052 Eigenvalues --- 0.47245 0.47466 0.48093 0.48296 0.48353 Eigenvalues --- 0.48660 0.49943 0.50318 0.50977 0.52717 Eigenvalues --- 0.53438 0.53841 0.55970 0.57271 0.60889 Eigenvalues --- 0.64466 0.65898 1.28136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.96584774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16922676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 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0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 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0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00000 0.00007 0.00007 -3.06196 D90 0.07933 0.00000 0.00000 0.00007 0.00007 0.07940 D91 0.08228 0.00000 0.00000 0.00007 0.00007 0.08236 D92 -3.05954 0.00000 0.00000 0.00007 0.00007 -3.05947 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000048 0.000004 NO Predicted change in Energy=-1.452097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568462 2.601302 2 9 0 -3.556834 -0.948617 1.732527 3 9 0 -6.924170 -0.956235 -1.508430 4 8 0 -0.782460 0.317854 -1.213065 5 7 0 -2.185506 1.986132 0.811759 6 7 0 1.563808 -1.043263 0.235934 7 7 0 -1.977153 2.728112 -0.296812 8 7 0 -3.799973 3.456476 0.806303 9 7 0 8.661240 0.770501 -1.745180 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863792 -1.545509 0.272742 12 6 0 -1.377434 0.813517 1.056459 13 6 0 -2.968397 -0.395096 -0.486707 14 6 0 -0.773888 -2.473148 -0.935624 15 6 0 0.492088 -1.363916 0.888209 16 6 0 -3.929419 -0.769884 0.444911 17 6 0 -3.407402 -0.218028 -1.795943 18 6 0 2.656644 -0.934462 1.064377 19 6 0 -5.260752 -0.964997 0.137151 20 6 0 -4.734533 -0.403557 -2.158102 21 6 0 -3.281052 2.423680 1.445393 22 6 0 2.397082 -1.182603 2.384956 23 6 0 -5.637962 -0.774185 -1.179994 24 6 0 3.953438 -0.572928 0.482735 25 6 0 -2.970362 3.596937 -0.251976 26 6 0 5.120807 -0.537430 1.252835 27 6 0 4.031222 -0.254608 -0.876961 28 6 0 6.331906 -0.191569 0.686069 29 6 0 5.237718 0.091914 -1.455170 30 6 0 6.396805 0.125713 -0.674839 31 6 0 7.646035 0.481614 -1.265309 32 1 0 -1.518440 -1.986325 1.025289 33 1 0 -0.334407 1.113623 1.139818 34 1 0 -1.701164 0.378227 1.996731 35 1 0 -0.098828 -2.050064 -1.675076 36 1 0 -1.754768 -2.608270 -1.388269 37 1 0 -0.394650 -3.447290 -0.632337 38 1 0 -1.022489 1.255007 -1.303306 39 1 0 -2.679150 0.066361 -2.540516 40 1 0 -5.972092 -1.251197 0.896135 41 1 0 -5.068067 -0.265321 -3.175528 42 1 0 -3.649180 1.970929 2.350763 43 1 0 3.071655 -1.160841 3.223309 44 1 0 -3.091745 4.355832 -1.006521 45 1 0 5.088282 -0.786992 2.303811 46 1 0 3.129373 -0.282443 -1.469846 47 1 0 7.228774 -0.167864 1.287719 48 1 0 5.289314 0.337170 -2.506065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521013 4.240002 6.279423 0.000000 5 N 4.941988 3.367657 6.041170 2.975165 0.000000 6 N 2.557707 5.335703 8.665803 3.075258 4.854499 7 N 5.853860 4.486864 6.286128 2.841858 1.350139 8 N 7.008949 4.507977 5.881378 4.799394 2.183677 9 N 9.329281 12.819171 15.682559 9.469503 11.210155 10 C 3.787838 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344131 2.384610 3.809194 12 C 3.544500 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145843 6.360432 2.804771 4.993115 15 C 1.743645 4.156816 7.804547 2.977948 4.289310 16 C 5.209069 1.352301 3.580335 3.719599 3.281987 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249315 9.920272 4.310739 5.660397 19 C 6.519258 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585655 21 C 5.786136 3.395716 5.781107 4.212465 1.339089 22 C 1.710648 5.994125 10.104228 5.030568 5.789295 23 C 7.460995 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622815 11.064990 5.108616 6.659104 25 C 6.973066 4.994424 6.159761 4.057462 2.083801 26 C 4.693867 8.700611 12.364523 6.454512 7.742423 27 C 4.962486 8.054172 10.995983 4.859240 6.820586 28 C 6.064791 9.972732 13.458234 7.381085 8.792296 29 C 6.276920 9.412135 12.207087 6.029279 7.989449 30 C 6.749111 10.296821 13.390812 7.201975 8.906581 31 C 8.172086 11.684899 14.642997 8.430247 10.160560 32 H 2.789243 2.394175 6.058277 3.295624 4.033732 33 H 3.239416 3.871456 7.397465 2.523897 2.072549 34 H 3.183861 2.296482 6.430142 3.339230 2.055263 35 H 4.385288 4.978227 6.914443 2.507558 5.179716 36 H 4.821289 3.967525 5.428293 3.088411 5.112161 37 H 3.909521 4.672831 7.043260 3.829354 5.900394 38 H 5.132311 4.527157 6.305672 0.971603 2.522034 39 H 6.390082 4.478773 4.486769 2.328692 3.894477 40 H 6.937038 2.573825 2.602957 5.817468 4.982536 41 H 8.298029 5.180707 2.588764 4.749504 5.410792 42 H 5.647615 2.985715 5.846983 4.863293 2.123937 43 H 2.442976 6.797377 11.061091 6.059881 6.584584 44 H 7.926623 5.987978 6.569433 4.656256 3.121360 45 H 4.423413 8.665479 12.604000 6.932150 7.926186 46 H 4.890310 7.443410 10.076170 3.965946 6.212898 47 H 6.762500 10.822975 14.448038 8.406528 9.669276 48 H 7.097243 9.893091 12.322230 6.207951 8.342660 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588682 10.913543 13.000244 0.000000 10 C 3.204396 2.955727 4.401674 10.338426 0.000000 11 C 2.479283 4.452843 5.824578 10.008104 1.553577 12 C 3.573765 2.420059 3.593955 10.422380 1.543451 13 C 4.634999 3.282233 4.147047 11.755459 1.526406 14 C 2.980259 5.376713 6.881275 10.009909 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503994 4.074000 4.243758 12.872217 2.558086 17 C 5.433458 3.601770 4.519710 12.109165 2.540345 18 C 1.375662 6.061300 7.812480 6.845121 4.388412 19 C 6.825724 4.960786 4.704366 14.155458 3.846243 20 C 6.768289 4.568906 4.955901 13.453462 3.829488 21 C 6.079075 2.197296 1.320752 12.471210 3.520473 22 C 2.309125 6.451318 7.900424 7.753213 4.739071 23 C 7.344573 5.142725 5.022158 14.393494 4.310438 24 C 2.447950 6.832018 8.743922 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062859 4.057658 26 C 3.733925 7.965313 9.784222 4.820108 6.772925 27 C 2.819334 6.733036 8.827975 4.820966 5.587040 28 C 4.864438 8.861775 10.769292 3.501764 7.875887 29 C 4.200724 7.768250 9.905272 3.502154 6.878341 30 C 5.055084 8.777161 10.828760 2.586319 7.925811 31 C 6.447671 9.929274 12.006351 1.159471 9.245193 32 H 3.318539 4.917753 5.905712 10.904195 2.133013 33 H 3.012040 2.714608 4.196468 9.453180 2.150165 34 H 3.972541 3.295220 3.911232 11.024300 2.194049 35 H 2.725796 5.315890 7.083622 9.203222 2.808862 36 H 4.012509 5.451395 6.766103 10.956126 2.750176 37 H 3.220061 6.383767 7.831213 10.051732 3.485350 38 H 3.786850 2.023476 4.124480 9.705905 1.926969 39 H 5.190629 3.551327 4.893906 11.390031 2.707253 40 H 7.567621 5.763468 5.185399 15.006606 4.704597 41 H 7.498335 5.177007 5.595964 13.842423 4.699245 42 H 6.382249 3.221592 2.148243 13.029360 3.914997 43 H 3.348409 7.280500 8.624431 7.723952 5.746924 44 H 7.236580 2.096538 2.144005 12.309869 4.891406 45 H 4.094351 8.309006 9.962461 5.620155 7.047053 46 H 2.437115 6.042853 8.196110 5.637911 4.827620 47 H 5.827900 9.779904 11.618988 3.482953 8.843864 48 H 4.827375 7.962346 10.164497 3.483763 7.219872 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483203 17 C 3.537176 3.649802 1.392184 3.572269 4.870704 18 C 3.659717 4.396507 5.859852 4.258651 2.213768 19 C 4.437188 4.369027 2.443129 4.853588 5.815359 20 C 4.711231 4.804663 2.431639 4.632965 6.125346 21 C 4.792986 2.523421 3.431656 5.994501 5.375213 22 C 3.902108 4.471730 6.136365 4.769362 2.429430 23 C 5.049563 5.067013 2.784050 5.158043 6.496365 24 C 4.918914 5.538012 6.991655 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491364 6.156188 26 C 6.147538 6.640087 8.275354 6.579042 4.716044 27 C 5.191282 5.842308 7.011897 5.292868 4.107537 28 C 7.333625 7.783399 9.376164 7.637264 5.959759 29 C 6.549448 7.112611 8.277405 6.556591 5.489251 30 C 7.510470 7.994326 9.381558 7.631574 6.287113 31 C 8.882116 9.323291 10.678998 8.929413 7.695620 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893333 4.193911 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154607 5.039805 3.415750 5.645337 6.465168 41 H 5.586177 5.717900 3.413973 5.322747 6.973965 42 H 4.943875 2.859311 3.756698 6.230367 5.514559 43 H 4.933716 5.328012 7.129713 5.814386 3.485412 44 H 6.436313 4.443281 4.780872 7.211966 7.010662 45 H 6.334649 6.776651 8.535259 6.906671 4.843735 46 H 4.536223 5.281539 6.177544 4.507775 3.699362 47 H 8.271500 8.665068 10.352899 8.619756 6.853691 48 H 7.009063 7.573904 8.532515 6.864881 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408841 4.183402 6.832168 4.136888 4.805315 22 C 6.630137 7.218196 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885407 7.713643 1.466522 9.229000 9.082045 25 C 4.524884 4.138696 7.343675 5.119429 4.769651 26 C 9.089189 9.062417 2.503048 10.450087 10.429772 27 C 8.086078 7.495265 2.473957 9.374106 8.860134 28 C 10.280437 10.050632 3.768628 11.631389 11.428050 29 C 9.401564 8.657384 3.750135 10.671009 10.009266 30 C 10.425297 9.874082 4.258832 11.736593 11.242192 31 C 11.767847 11.088261 5.685660 13.063105 12.444238 32 H 2.762134 3.828106 4.305726 3.979547 4.793994 33 H 4.117596 4.453682 3.625842 5.440117 5.704316 34 H 2.948122 4.201327 4.645743 4.234732 5.203379 35 H 4.561428 3.783863 4.042499 5.577365 4.943082 36 H 3.386638 2.934391 5.317674 4.161632 3.785815 37 H 4.563283 4.567141 4.301574 5.516597 5.516054 38 H 3.950530 2.846108 4.892414 4.996620 4.154610 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350054 4.695228 7.061126 4.014586 5.210186 43 H 7.542372 8.249847 2.210084 8.887729 9.511553 44 H 5.392710 4.652206 8.082067 5.858652 5.164947 45 H 9.207319 9.450309 2.733278 10.574905 10.795526 46 H 7.330105 6.545221 2.659114 8.569861 7.894896 47 H 11.206160 11.074282 4.641328 12.567716 12.451905 48 H 9.742631 8.743305 4.614765 10.953818 10.057200 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761725 8.799864 0.000000 24 C 7.889499 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204231 8.115823 0.000000 26 C 8.910470 3.019375 11.032942 1.398951 9.210020 27 C 8.126248 3.764531 9.687874 1.398626 8.015434 28 C 9.991249 4.399000 12.128453 2.417414 10.087859 29 C 9.296227 4.943701 10.913582 2.418030 9.005856 30 C 10.170395 5.203059 12.078932 2.792511 9.998601 31 C 11.424567 6.606478 13.343496 4.219359 11.110354 32 H 4.767749 4.222083 4.827320 5.677456 5.908664 33 H 3.239188 3.779425 6.088763 4.654227 3.879716 34 H 2.642706 4.402559 5.188257 5.930548 4.126457 35 H 6.314923 4.844163 5.705697 4.822753 6.493038 36 H 5.973249 5.788576 4.299586 6.342467 6.424440 37 H 6.864150 4.693254 5.910815 5.330217 7.510000 38 H 3.744629 5.589158 5.043354 5.593848 3.222444 39 H 4.669765 7.182501 3.363348 7.317100 4.217486 40 H 4.587821 8.500845 2.156269 9.957263 5.816610 41 H 5.637115 9.353547 2.136792 9.739870 5.278690 42 H 1.077124 6.819327 4.894604 8.231678 3.143080 43 H 7.507773 1.076271 9.767088 2.938355 8.439196 44 H 3.127448 8.503152 5.729781 8.726119 1.077030 45 H 9.005056 2.721332 11.277827 2.156388 9.523267 46 H 7.544221 4.025672 8.785897 2.139168 7.330728 47 H 10.825775 5.057556 13.115263 3.397043 10.980290 48 H 9.665336 5.881905 11.063405 3.397907 9.161291 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116875 8.060034 7.491157 8.366734 33 H 5.700711 4.999817 6.808020 6.231086 7.041176 34 H 6.923229 6.443512 8.159211 7.755366 8.531011 35 H 6.172950 4.573617 7.098123 5.754578 6.922986 36 H 7.650970 6.267284 8.691238 7.496021 8.627386 37 H 6.514708 5.462729 7.588443 6.702730 7.674113 38 H 6.891064 5.291569 7.754825 6.369148 7.531016 39 H 8.694446 6.920948 9.574785 7.990959 9.265917 40 H 11.121560 10.208005 12.351328 11.532235 12.544061 41 H 11.112947 9.385126 12.036476 10.454495 11.740938 42 H 9.187490 8.623213 10.347448 9.848492 10.652742 43 H 2.910401 4.307464 4.243385 5.305601 5.282746 44 H 9.823172 8.485847 10.599477 9.368151 10.394061 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358919 3.320351 0.000000 34 H 9.900592 2.562849 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684682 0.000000 36 H 9.896342 2.503583 4.718170 4.514451 1.770872 37 H 8.971597 2.478920 4.893474 4.822194 1.768347 38 H 8.703039 4.021760 2.542105 3.481320 3.451791 39 H 10.411917 4.275012 4.487698 4.651917 3.447652 40 H 13.897045 4.515762 6.118435 4.701825 6.461002 41 H 12.878479 5.762687 6.552193 6.205035 5.489080 42 H 11.953071 4.685808 3.631677 2.541024 6.706770 43 H 6.615913 5.155744 4.595148 5.162657 5.902276 44 H 11.418251 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835335 5.862830 6.895550 6.658304 46 H 4.585395 5.543562 4.555998 5.982285 3.686176 47 H 2.667185 8.938089 7.672405 8.974671 8.124936 48 H 2.667297 8.013402 6.746969 8.315266 5.951597 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055455 4.604979 2.384972 0.000000 40 H 4.984573 6.186025 5.968013 4.938623 0.000000 41 H 4.434146 6.199481 4.709917 2.494029 4.285751 42 H 6.207916 6.989130 4.556783 5.337878 4.230125 43 H 6.830525 5.666491 6.564189 8.234043 9.338804 44 H 7.101546 8.264565 3.739655 4.574159 6.584473 45 H 7.985978 6.764665 7.383940 9.193950 11.159252 46 H 5.410264 4.810033 4.430513 5.916666 9.453731 47 H 9.686099 8.518089 8.764777 10.624368 13.251031 48 H 7.716487 7.080991 6.490602 7.973139 11.870853 41 42 43 44 45 41 H 0.000000 42 H 6.128128 0.000000 43 H 10.392408 7.465852 0.000000 44 H 5.474075 4.155702 9.290460 0.000000 45 H 11.551914 9.162509 2.247671 10.213705 0.000000 46 H 8.373032 8.100835 4.775000 7.773711 4.281633 47 H 13.082139 11.137073 4.691925 11.499586 2.448973 48 H 10.396467 10.303137 6.323589 9.414905 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657391024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7259196119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003299 -0.000002086 2 9 0.000000353 -0.000003461 -0.000000889 3 9 0.000000166 -0.000000136 -0.000000606 4 8 -0.000000261 0.000001387 0.000000632 5 7 -0.000000800 -0.000001713 0.000003008 6 7 0.000000254 0.000000245 -0.000001377 7 7 -0.000000815 -0.000000249 0.000003893 8 7 -0.000001028 -0.000002385 0.000005349 9 7 -0.000000426 0.000005068 0.000000490 10 6 0.000000066 -0.000000397 -0.000000027 11 6 0.000000448 -0.000000541 -0.000001819 12 6 -0.000000123 -0.000001853 0.000001415 13 6 0.000000015 -0.000000253 -0.000000210 14 6 0.000000713 0.000000978 -0.000003193 15 6 0.000000625 -0.000001085 -0.000001787 16 6 0.000000218 -0.000001867 -0.000000533 17 6 -0.000000080 0.000001375 0.000000154 18 6 0.000000242 -0.000000668 -0.000001427 19 6 0.000000335 -0.000001845 -0.000000723 20 6 -0.000000090 0.000001426 -0.000000038 21 6 -0.000000635 -0.000003069 0.000003711 22 6 0.000000505 -0.000002515 -0.000001533 23 6 0.000000095 -0.000000175 -0.000000521 24 6 0.000000273 0.000000609 -0.000000952 25 6 -0.000001189 -0.000000622 0.000005177 26 6 0.000000276 -0.000000076 -0.000000977 27 6 -0.000000006 0.000002472 -0.000000679 28 6 0.000000040 0.000001077 -0.000000615 29 6 -0.000000115 0.000003574 -0.000000073 30 6 -0.000000104 0.000002956 -0.000000335 31 6 -0.000000356 0.000004114 0.000000238 32 1 0.000000711 -0.000001867 -0.000002437 33 1 -0.000000290 -0.000001646 0.000001699 34 1 -0.000000014 -0.000003294 0.000000711 35 1 0.000000468 0.000002226 -0.000002627 36 1 0.000000691 0.000001330 -0.000003250 37 1 0.000000998 0.000000740 -0.000004512 38 1 -0.000000531 0.000001451 0.000001928 39 1 -0.000000238 0.000002600 0.000000436 40 1 0.000000437 -0.000003104 -0.000001088 41 1 -0.000000217 0.000002707 0.000000174 42 1 -0.000000457 -0.000004276 0.000002989 43 1 0.000000617 -0.000003379 -0.000001660 44 1 -0.000001477 0.000000414 0.000006254 45 1 0.000000398 -0.000001503 -0.000001337 46 1 -0.000000067 0.000002946 -0.000000473 47 1 0.000000139 0.000000547 -0.000000647 48 1 -0.000000343 0.000005035 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000049 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 20 55 DE= 1.14D-11 DEPred=-1.45D-11 R=-7.83D-01 Trust test=-7.83D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00236 0.00331 0.00365 0.00629 Eigenvalues --- 0.00793 0.00989 0.01380 0.01463 0.01593 Eigenvalues --- 0.01731 0.01863 0.01944 0.02105 0.02122 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02233 Eigenvalues --- 0.02234 0.02245 0.02258 0.02276 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02333 0.02472 Eigenvalues --- 0.02503 0.02538 0.02766 0.03209 0.04042 Eigenvalues --- 0.04930 0.04962 0.05181 0.05533 0.05670 Eigenvalues --- 0.05750 0.05868 0.05959 0.06308 0.06556 Eigenvalues --- 0.07724 0.08197 0.08501 0.09300 0.12320 Eigenvalues --- 0.15121 0.15312 0.15544 0.15893 0.15990 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16028 0.16063 0.16077 0.16680 0.17212 Eigenvalues --- 0.17857 0.19549 0.20150 0.21905 0.22053 Eigenvalues --- 0.22598 0.23053 0.23151 0.23980 0.24025 Eigenvalues --- 0.24202 0.24528 0.24745 0.24998 0.25043 Eigenvalues --- 0.25178 0.25878 0.26218 0.26959 0.27898 Eigenvalues --- 0.28733 0.29362 0.29939 0.30488 0.31828 Eigenvalues --- 0.33243 0.33886 0.34253 0.34845 0.34972 Eigenvalues --- 0.35028 0.35065 0.35332 0.35514 0.35775 Eigenvalues --- 0.35935 0.35940 0.35973 0.36022 0.36074 Eigenvalues --- 0.36162 0.36375 0.36518 0.36559 0.36782 Eigenvalues --- 0.37266 0.41470 0.42378 0.42988 0.43312 Eigenvalues --- 0.43700 0.44631 0.46027 0.46238 0.47012 Eigenvalues --- 0.47241 0.47469 0.48108 0.48295 0.48344 Eigenvalues --- 0.48652 0.49981 0.50312 0.50849 0.52837 Eigenvalues --- 0.53452 0.53889 0.55923 0.57275 0.61028 Eigenvalues --- 0.64423 0.65916 1.28155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.00558131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41004 0.58996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 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1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 0.00000 1.92426 A58 2.10772 0.00000 -0.00000 0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 -0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A76 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 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0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 0.00000 0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 -0.00000 0.00000 0.00000 -3.13075 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D30 -0.92197 -0.00000 -0.00000 -0.00000 -0.00000 -0.92197 D31 1.23182 0.00000 -0.00000 -0.00000 -0.00000 1.23182 D32 -3.00171 -0.00000 -0.00000 -0.00000 -0.00000 -3.00171 D33 -2.98316 -0.00000 -0.00000 -0.00000 -0.00000 -2.98316 D34 -0.82937 0.00000 -0.00000 -0.00000 -0.00000 -0.82937 D35 1.22028 -0.00000 -0.00000 -0.00000 -0.00000 1.22028 D36 1.17289 0.00000 -0.00000 -0.00000 -0.00000 1.17288 D37 -2.95651 0.00000 0.00000 -0.00000 -0.00000 -2.95651 D38 -0.90686 -0.00000 -0.00000 -0.00000 -0.00000 -0.90686 D39 1.28825 0.00000 0.00000 0.00000 0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 0.00000 -0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 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-3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.026835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568453 2.601295 2 9 0 -3.556836 -0.948632 1.732521 3 9 0 -6.924169 -0.956233 -1.508438 4 8 0 -0.782462 0.317867 -1.213061 5 7 0 -2.185515 1.986128 0.811773 6 7 0 1.563811 -1.043260 0.235928 7 7 0 -1.977168 2.728114 -0.296796 8 7 0 -3.799983 3.456472 0.806331 9 7 0 8.661253 0.770471 -1.745183 10 6 0 -1.503146 -0.183676 -0.114879 11 6 0 -0.863790 -1.545506 0.272734 12 6 0 -1.377439 0.813514 1.056466 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773884 -2.473138 -0.935637 15 6 0 0.492090 -1.363912 0.888202 16 6 0 -3.929420 -0.769890 0.444906 17 6 0 -3.407403 -0.218017 -1.795944 18 6 0 2.656645 -0.934456 1.064372 19 6 0 -5.260752 -0.965003 0.137144 20 6 0 -4.734533 -0.403546 -2.158105 21 6 0 -3.281058 2.423672 1.445414 22 6 0 2.397081 -1.182593 2.384952 23 6 0 -5.637962 -0.774182 -1.180000 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970377 3.596938 -0.251951 26 6 0 5.120800 -0.537381 1.252844 27 6 0 4.031238 -0.254661 -0.876977 28 6 0 6.331902 -0.191527 0.686079 29 6 0 5.237737 0.091852 -1.455186 30 6 0 6.396813 0.125698 -0.674842 31 6 0 7.646046 0.481591 -1.265311 32 1 0 -1.518436 -1.986328 1.025279 33 1 0 -0.334414 1.113623 1.139828 34 1 0 -1.701170 0.378216 1.996734 35 1 0 -0.098826 -2.050048 -1.675087 36 1 0 -1.754764 -2.608259 -1.388282 37 1 0 -0.394643 -3.447279 -0.632355 38 1 0 -1.022495 1.255019 -1.303297 39 1 0 -2.679151 0.066380 -2.540514 40 1 0 -5.972092 -1.251211 0.896125 41 1 0 -5.068067 -0.265303 -3.175530 42 1 0 -3.649183 1.970917 2.350784 43 1 0 3.071653 -1.160832 3.223306 44 1 0 -3.091763 4.355837 -1.006492 45 1 0 5.088266 -0.786896 2.303831 46 1 0 3.129397 -0.282532 -1.469872 47 1 0 7.228762 -0.167785 1.287739 48 1 0 5.289342 0.337065 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521007 4.240003 6.279422 0.000000 5 N 4.941977 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075262 4.854507 7 N 5.853849 4.486863 6.286120 2.841857 1.350139 8 N 7.008936 4.507980 5.881382 4.799398 2.183677 9 N 9.329282 12.819182 15.682568 9.469517 11.210184 10 C 3.787832 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544489 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249318 9.920274 4.310740 5.660401 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127034 4.585653 21 C 5.786123 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030564 5.789289 23 C 7.460994 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622820 11.064994 5.108621 6.659115 25 C 6.973054 4.994424 6.159757 4.057464 2.083800 26 C 4.693866 8.700609 12.364522 6.454506 7.742408 27 C 4.962488 8.054188 10.995994 4.859264 6.820633 28 C 6.064791 9.972732 13.458235 7.381083 8.792290 29 C 6.276922 9.412152 12.207100 6.029304 7.989497 30 C 6.749111 10.296830 13.390819 7.201986 8.906604 31 C 8.172086 11.684909 14.643006 8.430260 10.160586 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239403 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978227 6.914442 2.507558 5.179716 36 H 4.821291 3.967523 5.428294 3.088412 5.112161 37 H 3.909528 4.672830 7.043263 3.829354 5.900394 38 H 5.132303 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937037 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749503 5.410789 42 H 5.647601 2.985723 5.846993 4.863296 2.123937 43 H 2.442975 6.797377 11.061090 6.059877 6.584578 44 H 7.926612 5.987977 6.569426 4.656258 3.121360 45 H 4.423412 8.665468 12.603994 6.932134 7.926146 46 H 4.890312 7.443435 10.076187 3.965989 6.212971 47 H 6.762499 10.822970 14.448035 8.406519 9.669255 48 H 7.097244 9.893114 12.322248 6.207987 8.342729 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588683 10.913578 13.000278 0.000000 10 C 3.204400 2.955725 4.401677 10.338438 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573772 2.420059 3.593955 10.422400 1.543450 13 C 4.635002 3.282229 4.147052 11.755470 1.526407 14 C 2.980257 5.376712 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503997 4.073996 4.243762 12.872227 2.558087 17 C 5.433460 3.601764 4.519715 12.109176 2.540344 18 C 1.375662 6.061305 7.812482 6.845121 4.388413 19 C 6.825727 4.960781 4.704370 14.155467 3.846244 20 C 6.768291 4.568898 4.955906 13.453472 3.829488 21 C 6.079082 2.197296 1.320752 12.471238 3.520476 22 C 2.309125 6.451314 7.900415 7.753214 4.739068 23 C 7.344575 5.142717 5.022162 14.393503 4.310439 24 C 2.447950 6.832032 8.743932 5.378830 5.502999 25 C 6.506022 1.320352 1.352012 12.062896 4.057659 26 C 3.733927 7.965299 9.784202 4.820108 6.772920 27 C 2.819334 6.733090 8.828027 4.820966 5.587060 28 C 4.864440 8.861771 10.769282 3.501764 7.875886 29 C 4.200724 7.768307 9.905327 3.502154 6.878361 30 C 5.055084 8.777189 10.828785 2.586319 7.925821 31 C 6.447672 9.929307 12.006381 1.159471 9.245204 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012049 2.714610 4.196466 9.453204 2.150165 34 H 3.972548 3.295220 3.911232 11.024319 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012508 5.451393 6.766107 10.956122 2.750176 37 H 3.220057 6.383766 7.831216 10.051719 3.485350 38 H 3.786856 2.023475 4.124483 9.705927 1.926969 39 H 5.190631 3.551321 4.893910 11.390042 2.707253 40 H 7.567624 5.763463 5.185402 15.006615 4.704598 41 H 7.498338 5.176999 5.595969 13.842433 4.699245 42 H 6.382255 3.221592 2.148243 13.029383 3.915001 43 H 3.348409 7.280495 8.624421 7.723952 5.746921 44 H 7.236589 2.096538 2.144005 12.309911 4.891406 45 H 4.094354 8.308966 9.962412 5.620154 7.047039 46 H 2.437113 6.042938 8.196192 5.637911 4.827653 47 H 5.827902 9.779884 11.618959 3.482953 8.843858 48 H 4.827374 7.962429 10.164579 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538021 6.991659 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147540 6.640075 8.275350 6.579051 4.716045 27 C 5.191282 5.842345 7.011914 5.292852 4.107537 28 C 7.333627 7.783395 9.376164 7.637270 5.959760 29 C 6.549448 7.112647 8.277422 6.556576 5.489251 30 C 7.510471 7.994343 9.381567 7.631570 6.287114 31 C 8.882117 9.323310 10.679008 8.929408 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776620 8.535248 6.906690 4.843737 46 H 4.536223 5.281598 6.177571 4.507744 3.699362 47 H 8.271502 8.665053 10.352894 8.619768 6.853693 48 H 7.009063 7.573954 8.532539 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832169 4.136893 4.805320 22 C 6.630136 7.218194 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885412 7.713647 1.466523 9.229004 9.082049 25 C 4.524883 4.138694 7.343679 5.119426 4.769648 26 C 9.089186 9.062414 2.503048 10.450085 10.429769 27 C 8.086093 7.495280 2.473957 9.374119 8.860147 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401580 8.657400 3.750135 10.671023 10.009280 30 C 10.425306 9.874090 4.258832 11.736600 11.242199 31 C 11.767857 11.088271 5.685660 13.063114 12.444247 32 H 2.762135 3.828108 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645746 4.234730 5.203377 35 H 4.561427 3.783864 4.042500 5.577364 4.943082 36 H 3.386636 2.934393 5.317674 4.161631 3.785818 37 H 4.563283 4.567143 4.301572 5.516597 5.516056 38 H 3.950530 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695236 7.061127 4.014597 5.210195 43 H 7.542370 8.249844 2.210084 8.887729 9.511551 44 H 5.392708 4.652203 8.082071 5.858648 5.164942 45 H 9.207309 9.450300 2.733279 10.574897 10.795518 46 H 7.330128 6.545245 2.659115 8.569882 7.894917 47 H 11.206155 11.074278 4.641329 12.567713 12.451902 48 H 9.742654 8.743329 4.614765 10.953838 10.057220 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761730 8.799864 0.000000 24 C 7.889508 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204227 8.115835 0.000000 26 C 8.910451 3.019373 11.032941 1.398951 9.210003 27 C 8.126293 3.764533 9.687887 1.398626 8.015490 28 C 9.991239 4.398999 12.128453 2.417414 10.087852 29 C 9.296275 4.943703 10.913596 2.418030 9.005917 30 C 10.170416 5.203059 12.078940 2.792512 9.998630 31 C 11.424592 6.606479 13.343504 4.219359 11.110388 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779419 6.088763 4.654237 3.879717 34 H 2.642705 4.402556 5.188256 5.930557 4.126456 35 H 6.314927 4.844166 5.705696 4.822752 6.493040 36 H 5.973252 5.788578 4.299587 6.342466 6.424441 37 H 6.864153 4.693258 5.910817 5.330212 7.510001 38 H 3.744632 5.589153 5.043352 5.593856 3.222446 39 H 4.669769 7.182498 3.363347 7.317104 4.217485 40 H 4.587826 8.500845 2.156269 9.957268 5.816608 41 H 5.637120 9.353546 2.136792 9.739873 5.278686 42 H 1.077124 6.819318 4.894614 8.231685 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439188 44 H 3.127449 8.503147 5.729775 8.726133 1.077030 45 H 9.005011 2.721330 11.277820 2.156389 9.523221 46 H 7.544294 4.025675 8.785917 2.139168 7.330816 47 H 10.825749 5.057554 13.115260 3.397043 10.980265 48 H 9.665406 5.881907 11.063425 3.397907 9.161380 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700697 4.999862 6.808015 6.231130 7.041196 34 H 6.923220 6.443543 8.159207 7.755397 8.531027 35 H 6.172960 4.573601 7.098131 5.754563 6.922983 36 H 7.650978 6.267270 8.691244 7.496009 8.627383 37 H 6.514722 5.462698 7.588451 6.702701 7.674103 38 H 6.891055 5.291607 7.754822 6.369186 7.531033 39 H 8.694443 6.920964 9.574784 7.990976 9.265926 40 H 11.121559 10.208018 12.351329 11.532249 12.544068 41 H 11.112945 9.385138 12.036476 10.454508 11.740946 42 H 9.187471 8.623253 10.347437 9.848534 10.652759 43 H 2.910398 4.307467 4.243383 5.305603 5.282747 44 H 9.823155 8.485907 10.599470 9.368216 10.394092 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358941 3.320350 0.000000 34 H 9.900610 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971585 2.478920 4.893474 4.822193 1.768347 38 H 8.703059 4.021760 2.542107 3.481320 3.451791 39 H 10.411927 4.275014 4.487697 4.651915 3.447653 40 H 13.897054 4.515764 6.118435 4.701824 6.461001 41 H 12.878488 5.762690 6.552192 6.205033 5.489080 42 H 11.953092 4.685811 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595140 5.162653 5.902279 44 H 11.418288 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835338 5.862792 6.895523 6.658323 46 H 4.585395 5.543559 4.556069 5.982334 3.686143 47 H 2.667185 8.938091 7.672387 8.974658 8.124949 48 H 2.667297 8.013399 6.747029 8.315310 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055459 4.604981 2.384969 0.000000 40 H 4.984572 6.186026 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337885 4.230136 43 H 6.830526 5.666496 6.564184 8.234040 9.338804 44 H 7.101547 8.264566 3.739657 4.574157 6.584469 45 H 7.985995 6.764697 7.383914 9.193940 11.159245 46 H 5.410239 4.809981 4.430578 5.916692 9.453750 47 H 9.686111 8.518107 8.764764 10.624363 13.251028 48 H 7.716467 7.080948 6.490658 7.973164 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465840 0.000000 44 H 5.474069 4.155702 9.290453 0.000000 45 H 11.551907 9.162464 2.247664 10.213658 0.000000 46 H 8.373051 8.100900 4.775004 7.773804 4.281633 47 H 13.082136 11.137046 4.691921 11.499560 2.448972 48 H 10.396486 10.303200 6.323592 9.415002 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652404220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254209376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3140 617. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003294 -0.000002060 2 9 0.000000404 -0.000003474 -0.000000870 3 9 0.000000144 -0.000000142 -0.000000614 4 8 -0.000000231 0.000001400 0.000000622 5 7 -0.000000457 -0.000001838 0.000002907 6 7 0.000000351 0.000000172 -0.000001410 7 7 -0.000000980 -0.000000250 0.000004072 8 7 -0.000001062 -0.000002207 0.000004985 9 7 -0.000000403 0.000005096 0.000000489 10 6 0.000000013 -0.000000320 0.000000013 11 6 0.000000489 -0.000000645 -0.000001889 12 6 -0.000000231 -0.000001828 0.000001353 13 6 0.000000051 -0.000000279 -0.000000171 14 6 0.000000673 0.000001015 -0.000003148 15 6 0.000000433 -0.000001067 -0.000001730 16 6 0.000000252 -0.000001846 -0.000000591 17 6 -0.000000109 0.000001355 0.000000108 18 6 0.000000377 -0.000000603 -0.000001304 19 6 0.000000282 -0.000001847 -0.000000755 20 6 -0.000000072 0.000001428 -0.000000036 21 6 -0.000000662 -0.000003022 0.000003703 22 6 0.000000537 -0.000002480 -0.000001708 23 6 0.000000129 -0.000000177 -0.000000473 24 6 0.000000149 0.000000578 -0.000000960 25 6 -0.000001213 -0.000000583 0.000005297 26 6 0.000000241 -0.000000092 -0.000001022 27 6 -0.000000026 0.000002456 -0.000000511 28 6 0.000000087 0.000001050 -0.000000623 29 6 -0.000000204 0.000003622 -0.000000160 30 6 -0.000000116 0.000002919 -0.000000165 31 6 -0.000000273 0.000004122 0.000000171 32 1 0.000000671 -0.000001871 -0.000002437 33 1 -0.000000297 -0.000001659 0.000001667 34 1 0.000000008 -0.000003253 0.000000791 35 1 0.000000488 0.000002240 -0.000002643 36 1 0.000000678 0.000001325 -0.000003263 37 1 0.000001006 0.000000728 -0.000004507 38 1 -0.000000524 0.000001435 0.000001919 39 1 -0.000000254 0.000002593 0.000000437 40 1 0.000000433 -0.000003100 -0.000001086 41 1 -0.000000200 0.000002702 0.000000178 42 1 -0.000000486 -0.000004361 0.000003138 43 1 0.000000590 -0.000003406 -0.000001682 44 1 -0.000001482 0.000000368 0.000006302 45 1 0.000000400 -0.000001534 -0.000001330 46 1 -0.000000052 0.000002984 -0.000000495 47 1 0.000000119 0.000000520 -0.000000671 48 1 -0.000000336 0.000005070 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000019 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 19 20 56 DE= -3.91D-11 DEPred=-2.03D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00115 0.00253 0.00349 0.00365 0.00635 Eigenvalues --- 0.00792 0.00992 0.01379 0.01465 0.01592 Eigenvalues --- 0.01733 0.01863 0.01945 0.02104 0.02122 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02233 Eigenvalues --- 0.02235 0.02245 0.02258 0.02276 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02472 Eigenvalues --- 0.02505 0.02538 0.02772 0.03206 0.04028 Eigenvalues --- 0.04933 0.04961 0.05165 0.05538 0.05670 Eigenvalues --- 0.05751 0.05887 0.05965 0.06330 0.06537 Eigenvalues --- 0.07715 0.08171 0.08527 0.09288 0.12389 Eigenvalues --- 0.15052 0.15309 0.15553 0.15905 0.15990 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16029 0.16064 0.16078 0.16727 0.17204 Eigenvalues --- 0.17814 0.19524 0.20167 0.21947 0.22052 Eigenvalues --- 0.22579 0.22967 0.23162 0.23905 0.24033 Eigenvalues --- 0.24214 0.24529 0.24741 0.25001 0.25048 Eigenvalues --- 0.25174 0.25884 0.26204 0.26933 0.27851 Eigenvalues --- 0.28742 0.29404 0.29921 0.30564 0.31714 Eigenvalues --- 0.33255 0.33915 0.34231 0.34905 0.34973 Eigenvalues --- 0.35035 0.35082 0.35339 0.35538 0.35781 Eigenvalues --- 0.35937 0.35948 0.35979 0.36024 0.36076 Eigenvalues --- 0.36166 0.36371 0.36520 0.36557 0.36790 Eigenvalues --- 0.37414 0.41479 0.42368 0.42984 0.43277 Eigenvalues --- 0.43672 0.44597 0.45974 0.46228 0.47060 Eigenvalues --- 0.47258 0.47466 0.48097 0.48324 0.48344 Eigenvalues --- 0.48666 0.49979 0.50337 0.51082 0.52816 Eigenvalues --- 0.53443 0.53866 0.56034 0.57260 0.60885 Eigenvalues --- 0.64399 0.65945 1.28149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.32736960D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72918 0.27082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 -0.00000 0.00000 -0.00000 1.94790 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 0.00000 1.90182 A34 1.89813 0.00000 -0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 -0.00000 1.89513 A36 1.98676 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0.00000 1.92622 A55 2.14123 0.00000 -0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 0.00000 2.12309 A68 2.15606 -0.00000 -0.00000 0.00000 -0.00000 2.15606 A69 2.10851 0.00000 -0.00000 0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 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0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000008 0.000004 NO Predicted change in Energy=-2.429248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568455 2.601298 2 9 0 -3.556836 -0.948628 1.732522 3 9 0 -6.924169 -0.956233 -1.508437 4 8 0 -0.782461 0.317864 -1.213062 5 7 0 -2.185513 1.986129 0.811769 6 7 0 1.563810 -1.043261 0.235930 7 7 0 -1.977164 2.728113 -0.296800 8 7 0 -3.799980 3.456473 0.806324 9 7 0 8.661249 0.770479 -1.745183 10 6 0 -1.503146 -0.183678 -0.114879 11 6 0 -0.863790 -1.545507 0.272737 12 6 0 -1.377438 0.813514 1.056464 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773885 -2.473141 -0.935633 15 6 0 0.492090 -1.363913 0.888204 16 6 0 -3.929420 -0.769889 0.444907 17 6 0 -3.407402 -0.218020 -1.795944 18 6 0 2.656645 -0.934457 1.064374 19 6 0 -5.260753 -0.965001 0.137145 20 6 0 -4.734533 -0.403549 -2.158105 21 6 0 -3.281056 2.423674 1.445409 22 6 0 2.397081 -1.182595 2.384953 23 6 0 -5.637962 -0.774182 -1.180000 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970373 3.596938 -0.251957 26 6 0 5.120802 -0.537394 1.252841 27 6 0 4.031233 -0.254646 -0.876973 28 6 0 6.331903 -0.191538 0.686076 29 6 0 5.237732 0.091869 -1.455182 30 6 0 6.396811 0.125702 -0.674842 31 6 0 7.646042 0.481598 -1.265311 32 1 0 -1.518437 -1.986327 1.025282 33 1 0 -0.334413 1.113622 1.139826 34 1 0 -1.701169 0.378218 1.996734 35 1 0 -0.098827 -2.050053 -1.675083 36 1 0 -1.754765 -2.608263 -1.388278 37 1 0 -0.394644 -3.447282 -0.632350 38 1 0 -1.022493 1.255016 -1.303299 39 1 0 -2.679150 0.066375 -2.540514 40 1 0 -5.972093 -1.251207 0.896127 41 1 0 -5.068066 -0.265307 -3.175531 42 1 0 -3.649182 1.970921 2.350779 43 1 0 3.071653 -1.160834 3.223307 44 1 0 -3.091758 4.355835 -1.006500 45 1 0 5.088271 -0.786922 2.303825 46 1 0 3.129390 -0.282508 -1.469864 47 1 0 7.228766 -0.167806 1.287733 48 1 0 5.289334 0.337093 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521008 4.240003 6.279422 0.000000 5 N 4.941980 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665805 3.075260 4.854505 7 N 5.853852 4.486863 6.286121 2.841857 1.350139 8 N 7.008940 4.507980 5.881381 4.799397 2.183677 9 N 9.329282 12.819180 15.682565 9.469513 11.210176 10 C 3.787833 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544492 2.883050 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209067 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249318 9.920273 4.310739 5.660400 19 C 6.519257 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585653 21 C 5.786126 3.395720 5.781111 4.212468 1.339089 22 C 1.710648 5.994126 10.104229 5.030565 5.789291 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622820 11.064993 5.108619 6.659112 25 C 6.973057 4.994424 6.159757 4.057463 2.083800 26 C 4.693866 8.700610 12.364523 6.454507 7.742413 27 C 4.962487 8.054184 10.995991 4.859257 6.820620 28 C 6.064791 9.972733 13.458235 7.381083 8.792292 29 C 6.276921 9.412147 12.207095 6.029296 7.989483 30 C 6.749111 10.296829 13.390817 7.201982 8.906597 31 C 8.172086 11.684907 14.643003 8.430255 10.160579 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239406 3.871457 7.397465 2.523898 2.072549 34 H 3.183854 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978227 6.914442 2.507558 5.179716 36 H 4.821290 3.967523 5.428295 3.088413 5.112161 37 H 3.909526 4.672831 7.043263 3.829354 5.900394 38 H 5.132305 4.527157 6.305670 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894476 40 H 6.937038 2.573825 2.602957 5.817469 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410789 42 H 5.647605 2.985722 5.846992 4.863296 2.123937 43 H 2.442976 6.797378 11.061091 6.059878 6.584579 44 H 7.926615 5.987977 6.569427 4.656258 3.121360 45 H 4.423412 8.665473 12.603996 6.932138 7.926157 46 H 4.890311 7.443428 10.076182 3.965977 6.212951 47 H 6.762499 10.822972 14.448036 8.406521 9.669261 48 H 7.097244 9.893108 12.322242 6.207976 8.342709 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588682 10.913569 13.000268 0.000000 10 C 3.204398 2.955725 4.401677 10.338434 0.000000 11 C 2.479284 4.452842 5.824580 10.008104 1.553577 12 C 3.573770 2.420059 3.593955 10.422395 1.543450 13 C 4.635001 3.282230 4.147051 11.755467 1.526407 14 C 2.980257 5.376712 6.881278 10.009905 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503996 4.073996 4.243762 12.872224 2.558087 17 C 5.433459 3.601765 4.519714 12.109172 2.540344 18 C 1.375662 6.061304 7.812481 6.845121 4.388413 19 C 6.825726 4.960782 4.704370 14.155464 3.846244 20 C 6.768290 4.568899 4.955905 13.453468 3.829488 21 C 6.079080 2.197296 1.320752 12.471230 3.520475 22 C 2.309125 6.451315 7.900417 7.753214 4.739069 23 C 7.344575 5.142719 5.022161 14.393500 4.310439 24 C 2.447950 6.832028 8.743929 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062886 4.057659 26 C 3.733926 7.965303 9.784207 4.820108 6.772921 27 C 2.819334 6.733075 8.828012 4.820966 5.587054 28 C 4.864439 8.861772 10.769285 3.501764 7.875886 29 C 4.200723 7.768291 9.905312 3.502154 6.878355 30 C 5.055084 8.777181 10.828778 2.586319 7.925818 31 C 6.447671 9.929298 12.006373 1.159471 9.245201 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012046 2.714610 4.196467 9.453198 2.150165 34 H 3.972546 3.295220 3.911232 11.024315 2.194048 35 H 2.725796 5.315890 7.083625 9.203219 2.808862 36 H 4.012508 5.451394 6.766107 10.956122 2.750176 37 H 3.220058 6.383766 7.831215 10.051722 3.485350 38 H 3.786854 2.023475 4.124482 9.705921 1.926969 39 H 5.190630 3.551322 4.893910 11.390038 2.707253 40 H 7.567624 5.763464 5.185402 15.006613 4.704598 41 H 7.498337 5.177000 5.595968 13.842429 4.699245 42 H 6.382253 3.221592 2.148243 13.029377 3.915001 43 H 3.348409 7.280496 8.624423 7.723953 5.746922 44 H 7.236586 2.096538 2.144005 12.309899 4.891406 45 H 4.094353 8.308977 9.962425 5.620155 7.047043 46 H 2.437113 6.042914 8.196169 5.637911 4.827644 47 H 5.827901 9.779889 11.618967 3.482953 8.843859 48 H 4.827374 7.962406 10.164556 3.483763 7.219892 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396509 5.859853 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471726 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918914 5.538019 6.991658 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640079 8.275351 6.579048 4.716044 27 C 5.191282 5.842335 7.011909 5.292856 4.107537 28 C 7.333626 7.783396 9.376164 7.637268 5.959760 29 C 6.549448 7.112637 8.277417 6.556580 5.489251 30 C 7.510471 7.994339 9.381564 7.631571 6.287114 31 C 8.882116 9.323305 10.679005 8.929409 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756705 6.230370 5.514560 43 H 4.933716 5.328008 7.129712 5.814387 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776629 8.535251 6.906685 4.843737 46 H 4.536222 5.281581 6.177563 4.507753 3.699362 47 H 8.271501 8.665057 10.352895 8.619764 6.853692 48 H 7.009063 7.573941 8.532532 6.864864 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183406 6.832169 4.136892 4.805319 22 C 6.630137 7.218195 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885411 7.713645 1.466523 9.229003 9.082047 25 C 4.524883 4.138695 7.343677 5.119427 4.769649 26 C 9.089187 9.062415 2.503048 10.450086 10.429770 27 C 8.086089 7.495275 2.473957 9.374115 8.860142 28 C 10.280437 10.050631 3.768628 11.631390 11.428049 29 C 9.401576 8.657395 3.750135 10.671019 10.009275 30 C 10.425304 9.874087 4.258832 11.736598 11.242197 31 C 11.767854 11.088267 5.685660 13.063112 12.444244 32 H 2.762135 3.828108 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625844 5.440117 5.704315 34 H 2.948120 4.201325 4.645746 4.234730 5.203377 35 H 4.561428 3.783863 4.042500 5.577364 4.943081 36 H 3.386637 2.934393 5.317674 4.161631 3.785818 37 H 4.563283 4.567143 4.301573 5.516598 5.516056 38 H 3.950530 2.846107 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695235 7.061126 4.014595 5.210194 43 H 7.542371 8.249845 2.210084 8.887729 9.511552 44 H 5.392708 4.652204 8.082070 5.858648 5.164943 45 H 9.207313 9.450302 2.733279 10.574900 10.795520 46 H 7.330122 6.545238 2.659114 8.569876 7.894910 47 H 11.206157 11.074278 4.641329 12.567714 12.451902 48 H 9.742647 8.743321 4.614765 10.953832 10.057213 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889506 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204228 8.115832 0.000000 26 C 8.910456 3.019374 11.032941 1.398951 9.210007 27 C 8.126281 3.764532 9.687883 1.398626 8.015474 28 C 9.991241 4.399000 12.128453 2.417414 10.087853 29 C 9.296262 4.943702 10.913591 2.418030 9.005900 30 C 10.170410 5.203059 12.078937 2.792512 9.998621 31 C 11.424585 6.606479 13.343501 4.219359 11.110378 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779420 6.088763 4.654235 3.879717 34 H 2.642705 4.402557 5.188256 5.930555 4.126456 35 H 6.314926 4.844165 5.705696 4.822752 6.493040 36 H 5.973252 5.788577 4.299587 6.342466 6.424441 37 H 6.864152 4.693257 5.910817 5.330213 7.510001 38 H 3.744631 5.589154 5.043352 5.593853 3.222445 39 H 4.669768 7.182498 3.363347 7.317102 4.217485 40 H 4.587825 8.500846 2.156269 9.957267 5.816608 41 H 5.637119 9.353546 2.136792 9.739871 5.278687 42 H 1.077124 6.819320 4.894613 8.231683 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439190 44 H 3.127449 8.503148 5.729776 8.726129 1.077030 45 H 9.005023 2.721331 11.277822 2.156389 9.523234 46 H 7.544273 4.025674 8.785911 2.139168 7.330791 47 H 10.825756 5.057555 13.115261 3.397043 10.980272 48 H 9.665387 5.881906 11.063418 3.397907 9.161355 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700701 4.999850 6.808017 6.231118 7.041191 34 H 6.923223 6.443535 8.159209 7.755389 8.531023 35 H 6.172958 4.573605 7.098129 5.754567 6.922984 36 H 7.650976 6.267274 8.691242 7.496012 8.627383 37 H 6.514718 5.462706 7.588449 6.702709 7.674105 38 H 6.891057 5.291596 7.754822 6.369175 7.531028 39 H 8.694443 6.920959 9.574783 7.990970 9.265922 40 H 11.121560 10.208014 12.351329 11.532245 12.544066 41 H 11.112945 9.385133 12.036475 10.454503 11.740943 42 H 9.187477 8.623242 10.347440 9.848522 10.652754 43 H 2.910399 4.307466 4.243384 5.305603 5.282747 44 H 9.823160 8.485890 10.599472 9.368197 10.394083 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358936 3.320349 0.000000 34 H 9.900605 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503582 4.718171 4.514448 1.770872 37 H 8.971588 2.478920 4.893474 4.822193 1.768347 38 H 8.703053 4.021760 2.542107 3.481320 3.451791 39 H 10.411923 4.275014 4.487697 4.651915 3.447652 40 H 13.897051 4.515765 6.118435 4.701824 6.461001 41 H 12.878484 5.762690 6.552192 6.205033 5.489080 42 H 11.953086 4.685811 3.631675 2.541024 6.706774 43 H 6.615914 5.155743 4.595142 5.162654 5.902278 44 H 11.418278 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835337 5.862803 6.895531 6.658318 46 H 4.585395 5.543560 4.556050 5.982321 3.686152 47 H 2.667186 8.938090 7.672392 8.974662 8.124946 48 H 2.667297 8.013400 6.747013 8.315298 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055458 4.604981 2.384970 0.000000 40 H 4.984572 6.186026 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337884 4.230134 43 H 6.830526 5.666494 6.564185 8.234040 9.338805 44 H 7.101547 8.264566 3.739656 4.574157 6.584469 45 H 7.985990 6.764688 7.383921 9.193942 11.159248 46 H 5.410246 4.809995 4.430559 5.916684 9.453744 47 H 9.686108 8.518102 8.764767 10.624364 13.251029 48 H 7.716472 7.080960 6.490642 7.973155 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392407 7.465843 0.000000 44 H 5.474070 4.155702 9.290454 0.000000 45 H 11.551909 9.162477 2.247666 10.213671 0.000000 46 H 8.373045 8.100882 4.775003 7.773777 4.281633 47 H 13.082136 11.137053 4.691922 11.499567 2.448973 48 H 10.396479 10.303182 6.323592 9.414974 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653773023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255578166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2781 2559. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003281 -0.000002083 2 9 0.000000407 -0.000003485 -0.000000862 3 9 0.000000138 -0.000000145 -0.000000612 4 8 -0.000000242 0.000001409 0.000000621 5 7 -0.000000299 -0.000001836 0.000002717 6 7 0.000000409 0.000000183 -0.000001475 7 7 -0.000001061 -0.000000279 0.000004202 8 7 -0.000001090 -0.000002042 0.000004869 9 7 -0.000000295 0.000005116 0.000000443 10 6 0.000000013 -0.000000296 0.000000022 11 6 0.000000485 -0.000000629 -0.000001899 12 6 -0.000000270 -0.000001771 0.000001357 13 6 0.000000051 -0.000000291 -0.000000205 14 6 0.000000664 0.000000998 -0.000003158 15 6 0.000000313 -0.000001098 -0.000001658 16 6 0.000000273 -0.000001841 -0.000000595 17 6 -0.000000107 0.000001358 0.000000124 18 6 0.000000449 -0.000000604 -0.000001162 19 6 0.000000269 -0.000001857 -0.000000752 20 6 -0.000000060 0.000001434 -0.000000029 21 6 -0.000000641 -0.000003074 0.000003718 22 6 0.000000532 -0.000002467 -0.000001767 23 6 0.000000134 -0.000000173 -0.000000493 24 6 0.000000103 0.000000569 -0.000000942 25 6 -0.000001199 -0.000000670 0.000005351 26 6 0.000000297 -0.000000047 -0.000001037 27 6 -0.000000002 0.000002438 -0.000000538 28 6 0.000000105 0.000001122 -0.000000777 29 6 -0.000000049 0.000003602 -0.000000107 30 6 0.000000025 0.000002945 -0.000000179 31 6 -0.000000657 0.000004017 0.000000340 32 1 0.000000677 -0.000001874 -0.000002439 33 1 -0.000000303 -0.000001667 0.000001674 34 1 0.000000009 -0.000003262 0.000000794 35 1 0.000000495 0.000002246 -0.000002651 36 1 0.000000677 0.000001326 -0.000003264 37 1 0.000001009 0.000000723 -0.000004505 38 1 -0.000000522 0.000001428 0.000001921 39 1 -0.000000263 0.000002597 0.000000446 40 1 0.000000429 -0.000003106 -0.000001083 41 1 -0.000000200 0.000002706 0.000000181 42 1 -0.000000524 -0.000004398 0.000003220 43 1 0.000000566 -0.000003407 -0.000001711 44 1 -0.000001483 0.000000364 0.000006312 45 1 0.000000386 -0.000001504 -0.000001312 46 1 -0.000000066 0.000002952 -0.000000517 47 1 0.000000062 0.000000545 -0.000000674 48 1 -0.000000350 0.000005026 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000052 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 19 20 57 DE= 3.73D-11 DEPred=-2.43D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00227 0.00331 0.00381 0.00630 Eigenvalues --- 0.00801 0.00990 0.01382 0.01467 0.01592 Eigenvalues --- 0.01732 0.01863 0.01944 0.02105 0.02122 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02233 Eigenvalues --- 0.02234 0.02246 0.02258 0.02278 0.02285 Eigenvalues --- 0.02300 0.02316 0.02321 0.02333 0.02474 Eigenvalues --- 0.02503 0.02538 0.02768 0.03209 0.04046 Eigenvalues --- 0.04928 0.04966 0.05177 0.05535 0.05672 Eigenvalues --- 0.05750 0.05859 0.05958 0.06315 0.06573 Eigenvalues --- 0.07735 0.08208 0.08512 0.09303 0.12325 Eigenvalues --- 0.15124 0.15311 0.15536 0.15886 0.15990 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16029 0.16064 0.16079 0.16666 0.17220 Eigenvalues --- 0.17840 0.19550 0.20146 0.21919 0.22053 Eigenvalues --- 0.22592 0.23053 0.23157 0.23942 0.24044 Eigenvalues --- 0.24206 0.24518 0.24743 0.25004 0.25043 Eigenvalues --- 0.25172 0.25876 0.26230 0.26965 0.27923 Eigenvalues --- 0.28765 0.29371 0.29948 0.30512 0.31838 Eigenvalues --- 0.33239 0.33907 0.34262 0.34889 0.34971 Eigenvalues --- 0.35031 0.35084 0.35345 0.35549 0.35776 Eigenvalues --- 0.35935 0.35954 0.35971 0.36024 0.36075 Eigenvalues --- 0.36164 0.36378 0.36523 0.36549 0.36799 Eigenvalues --- 0.37267 0.41535 0.42392 0.42991 0.43247 Eigenvalues --- 0.43660 0.44633 0.46031 0.46229 0.47073 Eigenvalues --- 0.47241 0.47480 0.48104 0.48344 0.48351 Eigenvalues --- 0.48655 0.49908 0.50330 0.50925 0.52928 Eigenvalues --- 0.53448 0.53882 0.56048 0.57291 0.61079 Eigenvalues --- 0.64619 0.65932 1.28161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.25090949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23989 0.76011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 -0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 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-0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.007296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568453 2.601297 2 9 0 -3.556836 -0.948633 1.732521 3 9 0 -6.924169 -0.956233 -1.508438 4 8 0 -0.782461 0.317867 -1.213061 5 7 0 -2.185514 1.986128 0.811772 6 7 0 1.563811 -1.043261 0.235929 7 7 0 -1.977165 2.728114 -0.296796 8 7 0 -3.799982 3.456472 0.806327 9 7 0 8.661251 0.770473 -1.745184 10 6 0 -1.503146 -0.183677 -0.114878 11 6 0 -0.863790 -1.545506 0.272736 12 6 0 -1.377440 0.813514 1.056466 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773884 -2.473138 -0.935636 15 6 0 0.492090 -1.363912 0.888203 16 6 0 -3.929420 -0.769891 0.444906 17 6 0 -3.407402 -0.218017 -1.795944 18 6 0 2.656645 -0.934456 1.064373 19 6 0 -5.260752 -0.965004 0.137144 20 6 0 -4.734533 -0.403546 -2.158105 21 6 0 -3.281059 2.423673 1.445411 22 6 0 2.397081 -1.182594 2.384953 23 6 0 -5.637962 -0.774182 -1.180001 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970374 3.596938 -0.251953 26 6 0 5.120801 -0.537385 1.252843 27 6 0 4.031236 -0.254657 -0.876976 28 6 0 6.331902 -0.191530 0.686077 29 6 0 5.237735 0.091857 -1.455185 30 6 0 6.396812 0.125699 -0.674842 31 6 0 7.646044 0.481593 -1.265312 32 1 0 -1.518437 -1.986328 1.025280 33 1 0 -0.334414 1.113622 1.139829 34 1 0 -1.701171 0.378217 1.996735 35 1 0 -0.098827 -2.050049 -1.675085 36 1 0 -1.754764 -2.608261 -1.388280 37 1 0 -0.394643 -3.447280 -0.632353 38 1 0 -1.022494 1.255019 -1.303296 39 1 0 -2.679150 0.066380 -2.540513 40 1 0 -5.972093 -1.251212 0.896125 41 1 0 -5.068066 -0.265303 -3.175530 42 1 0 -3.649185 1.970918 2.350780 43 1 0 3.071653 -1.160832 3.223307 44 1 0 -3.091759 4.355836 -1.006495 45 1 0 5.088268 -0.786903 2.303829 46 1 0 3.129395 -0.282525 -1.469870 47 1 0 7.228763 -0.167791 1.287736 48 1 0 5.289339 0.337073 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941978 3.367659 6.041168 2.975164 0.000000 6 N 2.557707 5.335707 8.665806 3.075261 4.854506 7 N 5.853849 4.486865 6.286122 2.841857 1.350139 8 N 7.008938 4.507982 5.881381 4.799396 2.183677 9 N 9.329282 12.819182 15.682566 9.469515 11.210181 10 C 3.787832 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544490 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249318 9.920274 4.310739 5.660401 19 C 6.519257 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585652 21 C 5.786125 3.395722 5.781110 4.212467 1.339089 22 C 1.710648 5.994125 10.104229 5.030564 5.789290 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622820 11.064993 5.108620 6.659114 25 C 6.973055 4.994426 6.159758 4.057462 2.083801 26 C 4.693866 8.700610 12.364522 6.454506 7.742410 27 C 4.962487 8.054187 10.995993 4.859261 6.820629 28 C 6.064791 9.972733 13.458235 7.381082 8.792291 29 C 6.276922 9.412150 12.207098 6.029301 7.989493 30 C 6.749111 10.296830 13.390818 7.201984 8.906602 31 C 8.172086 11.684908 14.643004 8.430258 10.160583 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239403 3.871457 7.397465 2.523898 2.072549 34 H 3.183853 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978226 6.914442 2.507558 5.179716 36 H 4.821291 3.967522 5.428294 3.088413 5.112161 37 H 3.909527 4.672830 7.043263 3.829354 5.900394 38 H 5.132303 4.527158 6.305671 0.971603 2.522033 39 H 6.390078 4.478773 4.486769 2.328692 3.894474 40 H 6.937038 2.573825 2.602957 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749503 5.410788 42 H 5.647604 2.985724 5.846990 4.863295 2.123937 43 H 2.442976 6.797378 11.061091 6.059876 6.584578 44 H 7.926612 5.987979 6.569428 4.656257 3.121360 45 H 4.423412 8.665470 12.603995 6.932135 7.926150 46 H 4.890312 7.443433 10.076185 3.965985 6.212965 47 H 6.762499 10.822971 14.448035 8.406519 9.669257 48 H 7.097244 9.893112 12.322245 6.207983 8.342723 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588682 10.913574 13.000274 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573772 2.420059 3.593955 10.422399 1.543450 13 C 4.635002 3.282230 4.147051 11.755468 1.526407 14 C 2.980257 5.376712 6.881278 10.009903 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503997 4.073998 4.243763 12.872226 2.558087 17 C 5.433460 3.601765 4.519712 12.109173 2.540344 18 C 1.375662 6.061304 7.812482 6.845121 4.388413 19 C 6.825727 4.960783 4.704371 14.155466 3.846244 20 C 6.768291 4.568899 4.955903 13.453470 3.829488 21 C 6.079082 2.197296 1.320752 12.471236 3.520475 22 C 2.309125 6.451313 7.900417 7.753214 4.739068 23 C 7.344575 5.142719 5.022161 14.393501 4.310439 24 C 2.447950 6.832029 8.743932 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062891 4.057659 26 C 3.733926 7.965299 9.784204 4.820108 6.772920 27 C 2.819334 6.733084 8.828022 4.820966 5.587059 28 C 4.864440 8.861770 10.769283 3.501764 7.875886 29 C 4.200723 7.768301 9.905322 3.502154 6.878359 30 C 5.055084 8.777185 10.828783 2.586319 7.925820 31 C 6.447672 9.929302 12.006378 1.159471 9.245203 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012049 2.714610 4.196467 9.453203 2.150165 34 H 3.972549 3.295220 3.911232 11.024319 2.194048 35 H 2.725795 5.315889 7.083624 9.203218 2.808862 36 H 4.012508 5.451394 6.766107 10.956121 2.750176 37 H 3.220056 6.383766 7.831215 10.051719 3.485350 38 H 3.786855 2.023475 4.124482 9.705924 1.926969 39 H 5.190631 3.551321 4.893907 11.390040 2.707253 40 H 7.567624 5.763466 5.185404 15.006614 4.704598 41 H 7.498337 5.176999 5.595965 13.842430 4.699245 42 H 6.382256 3.221592 2.148243 13.029383 3.915001 43 H 3.348408 7.280494 8.624422 7.723952 5.746921 44 H 7.236587 2.096538 2.144005 12.309904 4.891406 45 H 4.094353 8.308968 9.962416 5.620154 7.047040 46 H 2.437113 6.042930 8.196184 5.637911 4.827650 47 H 5.827901 9.779884 11.618962 3.482953 8.843858 48 H 4.827374 7.962420 10.164572 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918914 5.538021 6.991659 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640077 8.275351 6.579050 4.716045 27 C 5.191282 5.842342 7.011912 5.292852 4.107537 28 C 7.333627 7.783396 9.376164 7.637270 5.959760 29 C 6.549448 7.112645 8.277420 6.556577 5.489251 30 C 7.510471 7.994343 9.381566 7.631570 6.287114 31 C 8.882117 9.323309 10.679007 8.929408 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334651 6.776623 8.535249 6.906689 4.843737 46 H 4.536222 5.281593 6.177568 4.507746 3.699362 47 H 8.271502 8.665055 10.352894 8.619767 6.853692 48 H 7.009063 7.573951 8.532537 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183404 6.832170 4.136892 4.805318 22 C 6.630137 7.218194 1.368531 7.983884 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713646 1.466523 9.229004 9.082048 25 C 4.524884 4.138694 7.343678 5.119428 4.769648 26 C 9.089187 9.062414 2.503048 10.450086 10.429769 27 C 8.086092 7.495278 2.473957 9.374118 8.860145 28 C 10.280437 10.050631 3.768628 11.631390 11.428049 29 C 9.401579 8.657398 3.750135 10.671022 10.009278 30 C 10.425305 9.874089 4.258832 11.736600 11.242198 31 C 11.767855 11.088269 5.685660 13.063113 12.444245 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453682 3.625846 5.440117 5.704315 34 H 2.948120 4.201325 4.645748 4.234730 5.203376 35 H 4.561427 3.783863 4.042500 5.577363 4.943081 36 H 3.386636 2.934394 5.317674 4.161630 3.785818 37 H 4.563283 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846107 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695233 7.061128 4.014595 5.210192 43 H 7.542371 8.249844 2.210084 8.887729 9.511551 44 H 5.392710 4.652203 8.082069 5.858650 5.164942 45 H 9.207311 9.450300 2.733279 10.574898 10.795519 46 H 7.330126 6.545242 2.659115 8.569880 7.894914 47 H 11.206156 11.074277 4.641328 12.567713 12.451902 48 H 9.742651 8.743325 4.614765 10.953835 10.057217 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761728 8.799864 0.000000 24 C 7.889508 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204228 8.115833 0.000000 26 C 8.910454 3.019374 11.032941 1.398951 9.210003 27 C 8.126290 3.764533 9.687885 1.398626 8.015484 28 C 9.991241 4.399000 12.128453 2.417414 10.087851 29 C 9.296272 4.943702 10.913594 2.418030 9.005910 30 C 10.170415 5.203059 12.078939 2.792512 9.998626 31 C 11.424591 6.606479 13.343503 4.219359 11.110383 32 H 4.767751 4.222082 4.827323 5.677456 5.908664 33 H 3.239186 3.779419 6.088763 4.654237 3.879717 34 H 2.642705 4.402558 5.188255 5.930558 4.126456 35 H 6.314926 4.844166 5.705696 4.822752 6.493039 36 H 5.973251 5.788578 4.299587 6.342466 6.424441 37 H 6.864152 4.693257 5.910817 5.330212 7.510001 38 H 3.744631 5.589152 5.043352 5.593854 3.222444 39 H 4.669766 7.182498 3.363347 7.317103 4.217483 40 H 4.587826 8.500846 2.156269 9.957268 5.816610 41 H 5.637117 9.353546 2.136792 9.739872 5.278686 42 H 1.077124 6.819321 4.894611 8.231687 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439188 44 H 3.127448 8.503146 5.729777 8.726130 1.077030 45 H 9.005016 2.721330 11.277820 2.156389 9.523224 46 H 7.544288 4.025675 8.785914 2.139168 7.330807 47 H 10.825752 5.057555 13.115260 3.397043 10.980265 48 H 9.665401 5.881907 11.063422 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700699 4.999859 6.808016 6.231127 7.041196 34 H 6.923222 6.443542 8.159209 7.755396 8.531027 35 H 6.172960 4.573601 7.098130 5.754564 6.922983 36 H 7.650977 6.267271 8.691243 7.496009 8.627383 37 H 6.514720 5.462700 7.588450 6.702703 7.674103 38 H 6.891054 5.291603 7.754821 6.369182 7.531030 39 H 8.694442 6.920962 9.574783 7.990974 9.265924 40 H 11.121559 10.208016 12.351329 11.532247 12.544067 41 H 11.112944 9.385136 12.036475 10.454506 11.740944 42 H 9.187475 8.623251 10.347440 9.848532 10.652759 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823155 8.485900 10.599469 9.368208 10.394087 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358940 3.320349 0.000000 34 H 9.900610 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241233 4.684682 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971585 2.478920 4.893474 4.822193 1.768347 38 H 8.703056 4.021760 2.542107 3.481320 3.451791 39 H 10.411925 4.275015 4.487697 4.651914 3.447653 40 H 13.897053 4.515764 6.118435 4.701824 6.461000 41 H 12.878486 5.762691 6.552192 6.205032 5.489080 42 H 11.953092 4.685811 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595140 5.162654 5.902279 44 H 11.418282 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835338 5.862796 6.895527 6.658321 46 H 4.585395 5.543559 4.556065 5.982332 3.686145 47 H 2.667185 8.938091 7.672389 8.974661 8.124948 48 H 2.667297 8.013399 6.747025 8.315308 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055460 4.604982 2.384970 0.000000 40 H 4.984571 6.186025 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556785 5.337882 4.230134 43 H 6.830526 5.666495 6.564184 8.234040 9.338805 44 H 7.101547 8.264566 3.739655 4.574155 6.584472 45 H 7.985994 6.764694 7.383915 9.193940 11.159247 46 H 5.410241 4.809984 4.430572 5.916689 9.453748 47 H 9.686110 8.518105 8.764763 10.624363 13.251028 48 H 7.716468 7.080951 6.490652 7.973160 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392407 7.465844 0.000000 44 H 5.474069 4.155702 9.290452 0.000000 45 H 11.551908 9.162470 2.247665 10.213660 0.000000 46 H 8.373048 8.100896 4.775004 7.773794 4.281633 47 H 13.082136 11.137050 4.691922 11.499560 2.448972 48 H 10.396483 10.303195 6.323592 9.414991 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652930063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254735211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003308 -0.000002034 2 9 0.000000404 -0.000003465 -0.000000876 3 9 0.000000163 -0.000000139 -0.000000609 4 8 -0.000000229 0.000001370 0.000000634 5 7 -0.000000784 -0.000001710 0.000003105 6 7 0.000000249 0.000000160 -0.000001392 7 7 -0.000000802 -0.000000218 0.000003884 8 7 -0.000001008 -0.000002435 0.000005277 9 7 -0.000000476 0.000005072 0.000000522 10 6 0.000000048 -0.000000338 -0.000000018 11 6 0.000000478 -0.000000642 -0.000001890 12 6 -0.000000180 -0.000001907 0.000001346 13 6 0.000000051 -0.000000281 -0.000000141 14 6 0.000000680 0.000001026 -0.000003167 15 6 0.000000561 -0.000001022 -0.000001784 16 6 0.000000231 -0.000001850 -0.000000596 17 6 -0.000000103 0.000001358 0.000000104 18 6 0.000000285 -0.000000620 -0.000001435 19 6 0.000000300 -0.000001843 -0.000000759 20 6 -0.000000086 0.000001426 -0.000000041 21 6 -0.000000720 -0.000002991 0.000003710 22 6 0.000000520 -0.000002487 -0.000001583 23 6 0.000000102 -0.000000184 -0.000000462 24 6 0.000000237 0.000000599 -0.000000962 25 6 -0.000001192 -0.000000582 0.000005192 26 6 0.000000212 -0.000000102 -0.000000972 27 6 -0.000000023 0.000002457 -0.000000548 28 6 0.000000065 0.000001041 -0.000000558 29 6 -0.000000234 0.000003615 -0.000000174 30 6 -0.000000185 0.000002923 -0.000000222 31 6 -0.000000103 0.000004165 0.000000102 32 1 0.000000674 -0.000001874 -0.000002434 33 1 -0.000000283 -0.000001648 0.000001673 34 1 0.000000008 -0.000003240 0.000000768 35 1 0.000000472 0.000002229 -0.000002624 36 1 0.000000683 0.000001325 -0.000003260 37 1 0.000001002 0.000000732 -0.000004507 38 1 -0.000000531 0.000001449 0.000001919 39 1 -0.000000247 0.000002596 0.000000434 40 1 0.000000437 -0.000003098 -0.000001092 41 1 -0.000000199 0.000002703 0.000000174 42 1 -0.000000427 -0.000004298 0.000003005 43 1 0.000000606 -0.000003405 -0.000001662 44 1 -0.000001480 0.000000405 0.000006260 45 1 0.000000402 -0.000001526 -0.000001344 46 1 -0.000000055 0.000002975 -0.000000486 47 1 0.000000156 0.000000526 -0.000000653 48 1 -0.000000329 0.000005063 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000024 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 19 20 58 DE= -6.78D-11 DEPred=-6.01D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00252 0.00344 0.00356 0.00637 Eigenvalues --- 0.00780 0.00990 0.01379 0.01467 0.01592 Eigenvalues --- 0.01729 0.01863 0.01946 0.02105 0.02122 Eigenvalues --- 0.02180 0.02187 0.02192 0.02224 0.02233 Eigenvalues --- 0.02235 0.02246 0.02258 0.02276 0.02284 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02475 Eigenvalues --- 0.02506 0.02538 0.02770 0.03203 0.04019 Eigenvalues --- 0.04934 0.04963 0.05170 0.05541 0.05670 Eigenvalues --- 0.05751 0.05887 0.05961 0.06339 0.06517 Eigenvalues --- 0.07718 0.08147 0.08527 0.09286 0.12368 Eigenvalues --- 0.15007 0.15309 0.15553 0.15904 0.15991 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16031 0.16065 0.16080 0.16717 0.17205 Eigenvalues --- 0.17807 0.19545 0.20105 0.21967 0.22054 Eigenvalues --- 0.22569 0.22944 0.23169 0.23902 0.24029 Eigenvalues --- 0.24219 0.24536 0.24740 0.24998 0.25050 Eigenvalues --- 0.25179 0.25881 0.26243 0.26934 0.27852 Eigenvalues --- 0.28742 0.29414 0.29910 0.30586 0.31677 Eigenvalues --- 0.33257 0.33937 0.34228 0.34915 0.34973 Eigenvalues --- 0.35043 0.35090 0.35342 0.35563 0.35783 Eigenvalues --- 0.35937 0.35955 0.35981 0.36026 0.36077 Eigenvalues --- 0.36167 0.36381 0.36522 0.36565 0.36812 Eigenvalues --- 0.37442 0.41480 0.42359 0.42999 0.43310 Eigenvalues --- 0.43713 0.44588 0.45944 0.46242 0.47064 Eigenvalues --- 0.47255 0.47464 0.48111 0.48301 0.48345 Eigenvalues --- 0.48657 0.49990 0.50345 0.51125 0.52889 Eigenvalues --- 0.53449 0.53907 0.56000 0.57244 0.60886 Eigenvalues --- 0.64212 0.65955 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.74571665D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22279642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 0.00000 0.00000 -1.01236 D11 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D12 3.13055 -0.00000 0.00000 0.00000 0.00000 3.13055 D13 1.96935 0.00000 0.00000 0.00000 0.00000 1.96935 D14 -2.23857 0.00000 0.00000 0.00000 0.00000 -2.23856 D15 -0.17093 0.00000 0.00000 0.00000 0.00000 -0.17093 D16 -0.02112 -0.00000 0.00000 0.00000 0.00000 -0.02112 D17 3.12654 0.00000 0.00000 -0.00000 -0.00000 3.12654 D18 -3.01571 -0.00000 0.00000 -0.00000 -0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 -0.00000 -0.00000 0.13195 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 -0.00000 0.00000 0.00000 0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 0.00000 0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92197 D31 1.23182 0.00000 0.00000 0.00000 0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 0.00000 0.00000 0.00000 0.00000 -0.82937 D35 1.22028 0.00000 0.00000 0.00000 0.00000 1.22028 D36 1.17288 0.00000 0.00000 0.00000 0.00000 1.17289 D37 -2.95651 0.00000 0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 0.00000 0.00000 0.00000 0.00000 -0.90686 D39 1.28825 0.00000 0.00000 0.00000 0.00000 1.28825 D40 -0.79394 0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 0.00000 0.00000 -2.94932 D43 1.25168 0.00000 0.00000 0.00000 0.00000 1.25168 D44 -0.85231 0.00000 0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03885 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 0.00000 0.00000 0.00000 0.00000 1.12685 D55 -0.97235 0.00000 0.00000 0.00000 0.00000 -0.97235 D56 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D59 1.04850 -0.00000 0.00000 0.00000 0.00000 1.04850 D60 -3.11263 0.00000 0.00000 0.00000 0.00000 -3.11263 D61 1.07135 0.00000 0.00000 0.00000 0.00000 1.07135 D62 -1.02314 0.00000 0.00000 0.00000 0.00000 -1.02314 D63 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 D64 -1.28852 0.00000 0.00000 0.00000 0.00000 -1.28851 D65 -2.27434 0.00000 0.00000 0.00000 0.00000 -2.27433 D66 0.87392 0.00000 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D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06200 0.00000 0.00000 0.00001 0.00001 -3.06198 D90 0.07936 0.00000 0.00000 0.00001 0.00001 0.07938 D91 0.08232 0.00000 0.00000 0.00001 0.00001 0.08233 D92 -3.05951 0.00000 0.00000 0.00001 0.00001 -3.05949 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.927593D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568458 2.601297 2 9 0 -3.556835 -0.948625 1.732523 3 9 0 -6.924170 -0.956233 -1.508434 4 8 0 -0.782461 0.317861 -1.213064 5 7 0 -2.185511 1.986130 0.811767 6 7 0 1.563809 -1.043261 0.235930 7 7 0 -1.977163 2.728112 -0.296803 8 7 0 -3.799977 3.456475 0.806322 9 7 0 8.661248 0.770484 -1.745181 10 6 0 -1.503146 -0.183678 -0.114880 11 6 0 -0.863790 -1.545507 0.272737 12 6 0 -1.377437 0.813515 1.056462 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773886 -2.473142 -0.935632 15 6 0 0.492089 -1.363914 0.888204 16 6 0 -3.929419 -0.769887 0.444908 17 6 0 -3.407402 -0.218022 -1.795944 18 6 0 2.656644 -0.934458 1.064374 19 6 0 -5.260753 -0.965000 0.137147 20 6 0 -4.734533 -0.403551 -2.158104 21 6 0 -3.281053 2.423676 1.445408 22 6 0 2.397081 -1.182598 2.384953 23 6 0 -5.637962 -0.774183 -1.179998 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970371 3.596938 -0.251960 26 6 0 5.120802 -0.537400 1.252841 27 6 0 4.031232 -0.254640 -0.876971 28 6 0 6.331903 -0.191543 0.686075 29 6 0 5.237730 0.091877 -1.455179 30 6 0 6.396810 0.125705 -0.674840 31 6 0 7.646041 0.481601 -1.265310 32 1 0 -1.518438 -1.986327 1.025282 33 1 0 -0.334411 1.113622 1.139823 34 1 0 -1.701167 0.378220 1.996732 35 1 0 -0.098827 -2.050055 -1.675083 36 1 0 -1.754766 -2.608264 -1.388277 37 1 0 -0.394646 -3.447284 -0.632348 38 1 0 -1.022493 1.255014 -1.303302 39 1 0 -2.679151 0.066371 -2.540515 40 1 0 -5.972093 -1.251204 0.896130 41 1 0 -5.068067 -0.265312 -3.175530 42 1 0 -3.649178 1.970923 2.350778 43 1 0 3.071653 -1.160836 3.223307 44 1 0 -3.091758 4.355834 -1.006503 45 1 0 5.088272 -0.786933 2.303823 46 1 0 3.129388 -0.282497 -1.469862 47 1 0 7.228766 -0.167815 1.287731 48 1 0 5.289331 0.337106 -2.506080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521010 4.240003 6.279422 0.000000 5 N 4.941982 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665805 3.075260 4.854503 7 N 5.853854 4.486861 6.286121 2.841858 1.350139 8 N 7.008941 4.507978 5.881383 4.799398 2.183677 9 N 9.329282 12.819178 15.682565 9.469511 11.210172 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384609 3.809194 12 C 3.544494 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977948 4.289309 16 C 5.209067 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249316 9.920273 4.310739 5.660399 19 C 6.519257 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585654 21 C 5.786127 3.395718 5.781113 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030566 5.789291 23 C 7.460994 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064992 5.108619 6.659110 25 C 6.973059 4.994422 6.159758 4.057464 2.083800 26 C 4.693866 8.700609 12.364523 6.454508 7.742413 27 C 4.962487 8.054181 10.995990 4.859254 6.820614 28 C 6.064791 9.972731 13.458235 7.381084 8.792292 29 C 6.276921 9.412145 12.207095 6.029294 7.989477 30 C 6.749111 10.296827 13.390816 7.201982 8.906594 31 C 8.172086 11.684905 14.643003 8.430254 10.160574 32 H 2.789243 2.394176 6.058279 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183855 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978228 6.914443 2.507558 5.179716 36 H 4.821290 3.967525 5.428295 3.088412 5.112161 37 H 3.909524 4.672832 7.043262 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937037 2.573825 2.602957 5.817468 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410791 42 H 5.647605 2.985720 5.846994 4.863296 2.123937 43 H 2.442976 6.797377 11.061090 6.059879 6.584580 44 H 7.926617 5.987975 6.569427 4.656258 3.121360 45 H 4.423412 8.665472 12.603996 6.932141 7.926161 46 H 4.890311 7.443425 10.076181 3.965972 6.212941 47 H 6.762499 10.822971 14.448036 8.406523 9.669263 48 H 7.097244 9.893105 12.322241 6.207972 8.342700 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588682 10.913565 13.000263 0.000000 10 C 3.204398 2.955726 4.401677 10.338433 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422391 1.543450 13 C 4.635000 3.282230 4.147052 11.755466 1.526407 14 C 2.980258 5.376712 6.881278 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503996 4.073996 4.243761 12.872223 2.558087 17 C 5.433459 3.601766 4.519716 12.109171 2.540345 18 C 1.375662 6.061304 7.812480 6.845121 4.388412 19 C 6.825726 4.960781 4.704370 14.155463 3.846244 20 C 6.768290 4.568900 4.955907 13.453468 3.829488 21 C 6.079078 2.197296 1.320752 12.471225 3.520476 22 C 2.309125 6.451317 7.900417 7.753214 4.739069 23 C 7.344574 5.142718 5.022163 14.393500 4.310439 24 C 2.447950 6.832027 8.743927 5.378830 5.502997 25 C 6.506019 1.320352 1.352012 12.062881 4.057659 26 C 3.733926 7.965305 9.784208 4.820108 6.772922 27 C 2.819334 6.733069 8.828005 4.820966 5.587052 28 C 4.864439 8.861773 10.769284 3.501764 7.875886 29 C 4.200724 7.768285 9.905304 3.502154 6.878352 30 C 5.055084 8.777179 10.828774 2.586319 7.925817 31 C 6.447672 9.929294 12.006368 1.159471 9.245199 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012044 2.714610 4.196466 9.453193 2.150165 34 H 3.972544 3.295220 3.911232 11.024310 2.194048 35 H 2.725796 5.315890 7.083626 9.203220 2.808862 36 H 4.012508 5.451393 6.766108 10.956124 2.750176 37 H 3.220059 6.383766 7.831216 10.051725 3.485350 38 H 3.786854 2.023476 4.124483 9.705919 1.926969 39 H 5.190630 3.551323 4.893912 11.390038 2.707253 40 H 7.567623 5.763463 5.185401 15.006611 4.704597 41 H 7.498337 5.177001 5.595971 13.842429 4.699245 42 H 6.382251 3.221592 2.148243 13.029371 3.915001 43 H 3.348409 7.280498 8.624423 7.723952 5.746922 44 H 7.236586 2.096538 2.144005 12.309895 4.891406 45 H 4.094352 8.308982 9.962429 5.620155 7.047044 46 H 2.437113 6.042905 8.196159 5.637911 4.827640 47 H 5.827901 9.779892 11.618968 3.482954 8.843860 48 H 4.827375 7.962396 10.164546 3.483763 7.219889 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431661 5.994503 5.375213 22 C 3.902108 4.471726 6.136364 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538016 6.991657 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147539 6.640079 8.275351 6.579047 4.716044 27 C 5.191282 5.842329 7.011907 5.292858 4.107537 28 C 7.333626 7.783395 9.376164 7.637268 5.959760 29 C 6.549448 7.112632 8.277415 6.556582 5.489251 30 C 7.510471 7.994335 9.381564 7.631572 6.287114 31 C 8.882116 9.323301 10.679004 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884526 40 H 5.154608 5.039805 3.415750 5.645338 6.465169 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756706 6.230371 5.514558 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443281 4.780871 7.211968 7.010663 45 H 6.334650 6.776631 8.535252 6.906683 4.843736 46 H 4.536223 5.281573 6.177560 4.507757 3.699362 47 H 8.271501 8.665058 10.352896 8.619763 6.853692 48 H 7.009063 7.573933 8.532530 6.864867 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183407 6.832167 4.136892 4.805321 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885410 7.713645 1.466523 9.229002 9.082047 25 C 4.524882 4.138696 7.343677 5.119426 4.769650 26 C 9.089187 9.062415 2.503048 10.450086 10.429770 27 C 8.086087 7.495274 2.473957 9.374114 8.860142 28 C 10.280437 10.050631 3.768628 11.631389 11.428050 29 C 9.401574 8.657394 3.750135 10.671018 10.009275 30 C 10.425302 9.874087 4.258832 11.736597 11.242197 31 C 11.767853 11.088267 5.685660 13.063111 12.444244 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201326 4.645744 4.234731 5.203378 35 H 4.561429 3.783864 4.042499 5.577365 4.943082 36 H 3.386638 2.934392 5.317674 4.161632 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695237 7.061124 4.014596 5.210196 43 H 7.542371 8.249845 2.210084 8.887729 9.511552 44 H 5.392707 4.652205 8.082070 5.858647 5.164944 45 H 9.207313 9.450303 2.733278 10.574899 10.795521 46 H 7.330119 6.545236 2.659114 8.569874 7.894909 47 H 11.206157 11.074279 4.641329 12.567714 12.451903 48 H 9.742645 8.743319 4.614765 10.953830 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761730 8.799864 0.000000 24 C 7.889503 2.532270 9.736538 0.000000 25 C 2.086654 7.655509 5.204228 8.115830 0.000000 26 C 8.910456 3.019374 11.032941 1.398951 9.210009 27 C 8.126274 3.764532 9.687882 1.398626 8.015468 28 C 9.991240 4.399000 12.128453 2.417414 10.087854 29 C 9.296255 4.943702 10.913591 2.418030 9.005893 30 C 10.170406 5.203059 12.078937 2.792512 9.998618 31 C 11.424580 6.606479 13.343501 4.219359 11.110374 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779421 6.088763 4.654232 3.879717 34 H 2.642705 4.402556 5.188256 5.930552 4.126456 35 H 6.314927 4.844165 5.705697 4.822753 6.493041 36 H 5.973252 5.788577 4.299587 6.342467 6.424441 37 H 6.864152 4.693256 5.910817 5.330214 7.510001 38 H 3.744632 5.589156 5.043352 5.593853 3.222446 39 H 4.669771 7.182499 3.363347 7.317102 4.217487 40 H 4.587825 8.500845 2.156269 9.957266 5.816607 41 H 5.637121 9.353546 2.136792 9.739872 5.278689 42 H 1.077124 6.819319 4.894615 8.231680 3.143079 43 H 7.507765 1.076271 9.767087 2.938355 8.439192 44 H 3.127449 8.503150 5.729776 8.726128 1.077030 45 H 9.005026 2.721331 11.277822 2.156389 9.523239 46 H 7.544264 4.025674 8.785909 2.139168 7.330781 47 H 10.825756 5.057555 13.115261 3.397043 10.980274 48 H 9.665377 5.881906 11.063417 3.397907 9.161345 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700702 4.999843 6.808016 6.231111 7.041187 34 H 6.923222 6.443529 8.159207 7.755383 8.531019 35 H 6.172957 4.573607 7.098128 5.754569 6.922984 36 H 7.650975 6.267276 8.691242 7.496014 8.627384 37 H 6.514717 5.462711 7.588449 6.702713 7.674107 38 H 6.891059 5.291592 7.754823 6.369171 7.531026 39 H 8.694444 6.920958 9.574784 7.990970 9.265923 40 H 11.121559 10.208012 12.351328 11.532243 12.544065 41 H 11.112946 9.385133 12.036476 10.454503 11.740943 42 H 9.187475 8.623235 10.347438 9.848515 10.652749 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823162 8.485884 10.599473 9.368191 10.394080 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358931 3.320350 0.000000 34 H 9.900601 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971590 2.478920 4.893474 4.822192 1.768347 38 H 8.703051 4.021760 2.542107 3.481320 3.451791 39 H 10.411924 4.275013 4.487698 4.651915 3.447652 40 H 13.897050 4.515764 6.118435 4.701824 6.461002 41 H 12.878485 5.762689 6.552193 6.205034 5.489080 42 H 11.953081 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595143 5.162653 5.902277 44 H 11.418274 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835337 5.862806 6.895532 6.658315 46 H 4.585395 5.543560 4.556040 5.982313 3.686156 47 H 2.667186 8.938090 7.672393 8.974661 8.124944 48 H 2.667297 8.013400 6.747004 8.315291 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207922 6.989134 4.556786 5.337886 4.230134 43 H 6.830525 5.666494 6.564187 8.234041 9.338804 44 H 7.101547 8.264567 3.739657 4.574160 6.584468 45 H 7.985989 6.764684 7.383925 9.193944 11.159248 46 H 5.410250 4.810002 4.430552 5.916682 9.453743 47 H 9.686107 8.518101 8.764769 10.624365 13.251029 48 H 7.716475 7.080966 6.490636 7.973154 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128138 0.000000 43 H 10.392407 7.465842 0.000000 44 H 5.474072 4.155702 9.290456 0.000000 45 H 11.551910 9.162478 2.247667 10.213677 0.000000 46 H 8.373044 8.100873 4.775002 7.773768 4.281633 47 H 13.082138 11.137053 4.691922 11.499571 2.448973 48 H 10.396479 10.303173 6.323591 9.414964 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654301996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256107145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1649 1495. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003289 -0.000002049 2 9 0.000000395 -0.000003482 -0.000000883 3 9 0.000000158 -0.000000139 -0.000000614 4 8 -0.000000233 0.000001409 0.000000630 5 7 -0.000000615 -0.000001868 0.000003105 6 7 0.000000283 0.000000155 -0.000001327 7 7 -0.000000875 -0.000000218 0.000003929 8 7 -0.000001043 -0.000002361 0.000005140 9 7 -0.000000413 0.000005080 0.000000491 10 6 0.000000022 -0.000000334 -0.000000015 11 6 0.000000478 -0.000000654 -0.000001841 12 6 -0.000000167 -0.000001895 0.000001343 13 6 0.000000057 -0.000000263 -0.000000154 14 6 0.000000678 0.000001014 -0.000003149 15 6 0.000000529 -0.000001050 -0.000001819 16 6 0.000000228 -0.000001851 -0.000000563 17 6 -0.000000114 0.000001366 0.000000087 18 6 0.000000325 -0.000000596 -0.000001423 19 6 0.000000296 -0.000001851 -0.000000755 20 6 -0.000000082 0.000001434 -0.000000036 21 6 -0.000000691 -0.000002922 0.000003597 22 6 0.000000548 -0.000002493 -0.000001636 23 6 0.000000117 -0.000000185 -0.000000469 24 6 0.000000194 0.000000591 -0.000000963 25 6 -0.000001244 -0.000000526 0.000005272 26 6 0.000000243 -0.000000075 -0.000000995 27 6 -0.000000006 0.000002451 -0.000000545 28 6 0.000000091 0.000001071 -0.000000601 29 6 -0.000000186 0.000003592 -0.000000153 30 6 -0.000000151 0.000002916 -0.000000226 31 6 -0.000000278 0.000004133 0.000000186 32 1 0.000000682 -0.000001864 -0.000002449 33 1 -0.000000289 -0.000001652 0.000001669 34 1 0.000000001 -0.000003257 0.000000787 35 1 0.000000485 0.000002235 -0.000002642 36 1 0.000000679 0.000001323 -0.000003262 37 1 0.000001002 0.000000735 -0.000004510 38 1 -0.000000532 0.000001437 0.000001921 39 1 -0.000000248 0.000002604 0.000000437 40 1 0.000000436 -0.000003105 -0.000001089 41 1 -0.000000200 0.000002709 0.000000179 42 1 -0.000000458 -0.000004339 0.000003080 43 1 0.000000604 -0.000003401 -0.000001665 44 1 -0.000001475 0.000000378 0.000006290 45 1 0.000000398 -0.000001500 -0.000001326 46 1 -0.000000050 0.000002951 -0.000000493 47 1 0.000000120 0.000000551 -0.000000663 48 1 -0.000000328 0.000005034 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000033 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 19 20 59 Trust test= 0.00D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00135 0.00223 0.00327 0.00374 0.00631 Eigenvalues --- 0.00799 0.00988 0.01383 0.01470 0.01592 Eigenvalues --- 0.01732 0.01864 0.01945 0.02105 0.02122 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02234 Eigenvalues --- 0.02234 0.02246 0.02258 0.02278 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02333 0.02475 Eigenvalues --- 0.02505 0.02538 0.02770 0.03208 0.04042 Eigenvalues --- 0.04934 0.04968 0.05186 0.05543 0.05672 Eigenvalues --- 0.05751 0.05868 0.05959 0.06335 0.06576 Eigenvalues --- 0.07741 0.08197 0.08525 0.09302 0.12320 Eigenvalues --- 0.15118 0.15310 0.15550 0.15893 0.15991 Eigenvalues --- 0.15994 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16029 0.16062 0.16081 0.16685 0.17223 Eigenvalues --- 0.17832 0.19578 0.20126 0.21931 0.22054 Eigenvalues --- 0.22588 0.23036 0.23165 0.23947 0.24057 Eigenvalues --- 0.24206 0.24537 0.24740 0.24997 0.25046 Eigenvalues --- 0.25181 0.25886 0.26289 0.26971 0.27922 Eigenvalues --- 0.28781 0.29394 0.29955 0.30529 0.31840 Eigenvalues --- 0.33261 0.33928 0.34258 0.34890 0.34974 Eigenvalues --- 0.35044 0.35086 0.35344 0.35569 0.35777 Eigenvalues --- 0.35937 0.35943 0.35973 0.36025 0.36075 Eigenvalues --- 0.36163 0.36380 0.36524 0.36585 0.36798 Eigenvalues --- 0.37287 0.41426 0.42344 0.42998 0.43344 Eigenvalues --- 0.43735 0.44638 0.46020 0.46279 0.47041 Eigenvalues --- 0.47251 0.47480 0.48113 0.48314 0.48353 Eigenvalues --- 0.48668 0.49979 0.50382 0.50884 0.52932 Eigenvalues --- 0.53452 0.53900 0.56022 0.57293 0.61100 Eigenvalues --- 0.64454 0.65977 1.28152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.06295657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34613139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88108 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95411 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00001 0.00001 3.13733 D5 -2.88623 0.00000 0.00000 0.00001 0.00001 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00001 0.00001 -0.80929 D7 1.31352 -0.00000 0.00000 0.00001 0.00001 1.31353 D8 3.02646 0.00000 0.00000 -0.00001 -0.00001 3.02645 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 -0.00001 -0.00001 -1.01237 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1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00001 -0.00001 -3.03886 D49 0.10290 -0.00000 0.00000 -0.00001 -0.00001 0.10289 D50 1.18512 -0.00000 0.00000 -0.00001 -0.00001 1.18511 D51 -1.95631 -0.00000 0.00000 -0.00001 -0.00001 -1.95632 D52 -0.93621 0.00000 0.00000 -0.00001 -0.00001 -0.93622 D53 2.20555 0.00000 0.00000 -0.00001 -0.00001 2.20554 D54 1.12685 -0.00000 0.00000 -0.00001 -0.00001 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00001 -0.00001 -0.97236 D56 -3.06685 -0.00000 0.00000 -0.00001 -0.00001 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00001 -0.00001 -3.11264 D61 1.07135 -0.00000 0.00000 -0.00001 -0.00001 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00001 -0.00001 -1.02315 D63 1.84641 -0.00000 0.00000 -0.00003 -0.00003 1.84638 D64 -1.28851 -0.00000 0.00000 -0.00003 -0.00003 -1.28854 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3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06198 -0.00000 0.00000 -0.00009 -0.00009 -3.06207 D90 0.07938 -0.00000 0.00000 -0.00009 -0.00009 0.07929 D91 0.08233 -0.00000 0.00000 -0.00009 -0.00009 0.08224 D92 -3.05949 -0.00000 0.00000 -0.00010 -0.00010 -3.05959 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00001 -0.00001 0.00844 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13292 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.342141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568415 2.601292 2 9 0 -3.556838 -0.948678 1.732507 3 9 0 -6.924161 -0.956237 -1.508463 4 8 0 -0.782464 0.317905 -1.213039 5 7 0 -2.185541 1.986123 0.811809 6 7 0 1.563818 -1.043255 0.235919 7 7 0 -1.977183 2.728132 -0.296742 8 7 0 -3.800033 3.456441 0.806360 9 7 0 8.661283 0.770387 -1.745201 10 6 0 -1.503150 -0.183662 -0.114869 11 6 0 -0.863783 -1.545492 0.272726 12 6 0 -1.377458 0.813512 1.056491 13 6 0 -2.968398 -0.395084 -0.486709 14 6 0 -0.773873 -2.473107 -0.935658 15 6 0 0.492095 -1.363897 0.888194 16 6 0 -3.929419 -0.769912 0.444894 17 6 0 -3.407401 -0.217979 -1.795941 18 6 0 2.656651 -0.934440 1.064365 19 6 0 -5.260749 -0.965031 0.137124 20 6 0 -4.734529 -0.403512 -2.158110 21 6 0 -3.281105 2.423638 1.445435 22 6 0 2.397082 -1.182559 2.384948 23 6 0 -5.637957 -0.774182 -1.180017 24 6 0 3.953450 -0.572926 0.482724 25 6 0 -2.970407 3.596939 -0.251903 26 6 0 5.120793 -0.537289 1.252858 27 6 0 4.031270 -0.254769 -0.877009 28 6 0 6.331898 -0.191456 0.686089 29 6 0 5.237774 0.091722 -1.455221 30 6 0 6.396833 0.125658 -0.674856 31 6 0 7.646070 0.481529 -1.265328 32 1 0 -1.518426 -1.986329 1.025265 33 1 0 -0.334435 1.113629 1.139861 34 1 0 -1.701188 0.378200 1.996753 35 1 0 -0.098823 -2.050001 -1.675105 36 1 0 -1.754753 -2.608234 -1.388300 37 1 0 -0.394620 -3.447249 -0.632391 38 1 0 -1.022495 1.255060 -1.303256 39 1 0 -2.679150 0.066442 -2.540502 40 1 0 -5.972088 -1.251263 0.896097 41 1 0 -5.068061 -0.265248 -3.175533 42 1 0 -3.649240 1.970862 2.350790 43 1 0 3.071651 -1.160794 3.223303 44 1 0 -3.091790 4.355849 -1.006432 45 1 0 5.088242 -0.786711 2.303866 46 1 0 3.129443 -0.282709 -1.469922 47 1 0 7.228745 -0.167641 1.287767 48 1 0 5.289395 0.336848 -2.506145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.520986 4.240003 6.279423 0.000000 5 N 4.941947 3.367669 6.041164 2.975162 0.000000 6 N 2.557707 5.335713 8.665808 3.075269 4.854532 7 N 5.853813 4.486880 6.286130 2.841856 1.350139 8 N 7.008911 4.507989 5.881352 4.799385 2.183677 9 N 9.329284 12.819209 15.682580 9.469545 11.210259 10 C 3.787816 2.866300 5.650339 1.406036 2.456086 11 C 2.830143 3.120848 6.344133 2.384609 3.809195 12 C 3.544461 2.883055 6.362147 2.398001 1.444952 13 C 4.969806 2.361704 4.123946 2.411269 2.822971 14 C 3.954024 4.145827 6.360428 2.804775 4.993114 15 C 1.743646 4.156817 7.804550 2.977942 4.289313 16 C 5.209060 1.352302 3.580335 3.719599 3.281991 17 C 6.196662 3.606410 3.604895 2.741759 3.626482 18 C 2.533757 6.249325 9.920276 4.310737 5.660415 19 C 6.519253 2.334272 2.339866 4.850145 4.315254 20 C 7.350509 4.101348 2.349901 4.127035 4.585642 21 C 5.786101 3.395726 5.781083 4.212458 1.339090 22 C 1.710648 5.994125 10.104228 5.030548 5.789278 23 C 7.460992 3.583894 1.339904 4.976902 4.848281 24 C 3.971891 7.622833 11.064998 5.108628 6.659148 25 C 6.973022 4.994438 6.159750 4.057455 2.083800 26 C 4.693866 8.700608 12.364518 6.454490 7.742393 27 C 4.962490 8.054220 10.996011 4.859311 6.820736 28 C 6.064791 9.972737 13.458234 7.381076 8.792294 29 C 6.276924 9.412185 12.207117 6.029351 7.989605 30 C 6.749113 10.296852 13.390828 7.202007 8.906663 31 C 8.172088 11.684933 14.643016 8.430284 10.160654 32 H 2.789246 2.394166 6.058286 3.295624 4.033730 33 H 3.239368 3.871462 7.397462 2.523895 2.072548 34 H 3.183828 2.296490 6.430140 3.339229 2.055263 35 H 4.385304 4.978212 6.914429 2.507559 5.179714 36 H 4.821301 3.967502 5.428288 3.088423 5.112160 37 H 3.909551 4.672817 7.043263 3.829355 5.900394 38 H 5.132270 4.527163 6.305680 0.971603 2.522029 39 H 6.390071 4.478773 4.486769 2.328693 3.894460 40 H 6.937035 2.573825 2.602958 5.817469 4.982541 41 H 8.298025 5.180707 2.588763 4.749504 5.410775 42 H 5.647588 2.985721 5.846952 4.863286 2.123937 43 H 2.442974 6.797377 11.061090 6.059859 6.584563 44 H 7.926577 5.987993 6.569426 4.656250 3.121360 45 H 4.423411 8.665454 12.603984 6.932098 7.926081 46 H 4.890316 7.443481 10.076213 3.966073 6.213127 47 H 6.762498 10.822967 14.448029 8.406501 9.669231 48 H 7.097247 9.893159 12.322272 6.208056 8.342878 6 7 8 9 10 6 N 0.000000 7 N 5.200555 0.000000 8 N 7.024497 2.251677 0.000000 9 N 7.588685 10.913650 13.000374 0.000000 10 C 3.204411 2.955728 4.401667 10.338467 0.000000 11 C 2.479284 4.452844 5.824574 10.008108 1.553577 12 C 3.573797 2.420058 3.593954 10.422459 1.543450 13 C 4.635009 3.282236 4.147033 11.755493 1.526406 14 C 2.980247 5.376714 6.881265 10.009884 2.539114 15 C 1.294938 4.924033 6.454821 8.844522 2.525885 16 C 5.504003 4.074010 4.243754 12.872250 2.558086 17 C 5.433466 3.601762 4.519678 12.109194 2.540345 18 C 1.375662 6.061309 7.812500 6.845123 4.388418 19 C 6.825731 4.960796 4.704357 14.155487 3.846243 20 C 6.768295 4.568899 4.955865 13.453487 3.829487 21 C 6.079108 2.197296 1.320751 12.471328 3.520466 22 C 2.309124 6.451291 7.900411 7.753215 4.739060 23 C 7.344579 5.142727 5.022133 14.393519 4.310438 24 C 2.447951 6.832054 8.743971 5.378831 5.503012 25 C 6.506041 1.320352 1.352013 12.062982 4.057655 26 C 3.733930 7.965267 9.784189 4.820108 6.772913 27 C 2.819333 6.733195 8.828143 4.820967 5.587103 28 C 4.864443 8.861759 10.769292 3.501763 7.875886 29 C 4.200723 7.768418 9.905454 3.502155 6.878404 30 C 5.055086 8.777242 10.828859 2.586319 7.925844 31 C 6.447674 9.929370 12.006468 1.159471 9.245230 32 H 3.318537 4.917753 5.905708 10.904194 2.133014 33 H 3.012080 2.714602 4.196469 9.453272 2.150164 34 H 3.972573 3.295220 3.911234 11.024375 2.194050 35 H 2.725789 5.315889 7.083609 9.203203 2.808860 36 H 4.012501 5.451401 6.766090 10.956107 2.750178 37 H 3.220036 6.383768 7.831205 10.051675 3.485351 38 H 3.786862 2.023472 4.124472 9.705966 1.926970 39 H 5.190638 3.551311 4.893869 11.390059 2.707254 40 H 7.567628 5.763482 5.185398 15.006634 4.704597 41 H 7.498341 5.176996 5.595921 13.842445 4.699245 42 H 6.382285 3.221592 2.148242 13.029476 3.914990 43 H 3.348408 7.280466 8.624414 7.723955 5.746912 44 H 7.236605 2.096538 2.144005 12.309998 4.891403 45 H 4.094359 8.308881 9.962343 5.620153 7.047014 46 H 2.437110 6.043106 8.196360 5.637912 4.827722 47 H 5.827905 9.779840 11.618935 3.482952 8.843848 48 H 4.827372 7.962591 10.164755 3.483765 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.538317 0.000000 13 C 2.515867 2.524532 0.000000 14 C 1.526022 3.890352 3.055434 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166905 3.064929 1.389943 3.842430 4.483204 17 C 3.537183 3.649796 1.392184 3.572276 4.870706 18 C 3.659718 4.396525 5.859856 4.258648 2.213768 19 C 4.437187 4.369028 2.443129 4.853577 5.815361 20 C 4.711236 4.804657 2.431639 4.632969 6.125349 21 C 4.792983 2.523422 3.431641 5.994492 5.375219 22 C 3.902107 4.471716 6.136359 4.769370 2.429429 23 C 5.049565 5.067010 2.784050 5.158039 6.496368 24 C 4.918915 5.538050 6.991668 5.288675 3.573656 25 C 5.581908 3.463646 3.998923 6.491359 6.156186 26 C 6.147543 6.640066 8.275344 6.579063 4.716047 27 C 5.191281 5.842429 7.011945 5.292812 4.107537 28 C 7.333630 7.783401 9.376163 7.637276 5.959762 29 C 6.549448 7.112732 8.277454 6.556538 5.489252 30 C 7.510473 7.994392 9.381584 7.631554 6.287116 31 C 8.882119 9.323364 10.679028 8.929390 7.695623 32 H 1.090509 2.803561 2.630693 2.153261 2.109125 33 H 2.846588 1.088539 3.443792 4.167201 2.623857 34 H 2.715531 1.085537 2.893332 4.193912 3.012357 35 H 2.152612 4.158874 3.519304 1.086965 2.718534 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687470 3.995156 1.088465 2.727416 38 H 3.217452 2.426802 2.678855 3.754487 3.735688 39 H 3.715930 3.897548 2.124791 3.557375 4.884529 40 H 5.154604 5.039807 3.415750 5.645323 6.465170 41 H 5.586185 5.717893 3.413973 5.322756 6.973969 42 H 4.943872 2.859312 3.756680 6.230356 5.514568 43 H 4.933715 5.327995 7.129706 5.814394 3.485412 44 H 6.436310 4.443280 4.780868 7.211962 7.010659 45 H 6.334657 6.776572 8.535229 6.906724 4.843742 46 H 4.536221 5.281724 6.177621 4.507677 3.699362 47 H 8.271505 8.665037 10.352885 8.619785 6.853695 48 H 7.009061 7.574069 8.532585 6.864801 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742951 0.000000 19 C 1.380302 2.780239 7.971571 0.000000 20 C 2.749196 1.388113 8.080580 2.420807 0.000000 21 C 3.408834 4.183373 6.832192 4.136876 4.805284 22 C 6.630135 7.218190 1.368531 7.983884 8.491534 23 C 2.357850 2.379938 8.594385 1.383318 1.382116 24 C 7.885421 7.713652 1.466523 9.229012 9.082053 25 C 4.524888 4.138674 7.343687 5.119431 4.769629 26 C 9.089183 9.062407 2.503049 10.450083 10.429763 27 C 8.086122 7.495306 2.473958 9.374143 8.860167 28 C 10.280439 10.050628 3.768629 11.631391 11.428046 29 C 9.401610 8.657427 3.750136 10.671048 10.009302 30 C 10.425323 9.874103 4.258833 11.736615 11.242209 31 C 11.767876 11.088286 5.685662 13.063131 12.444259 32 H 2.762134 3.828118 4.305725 3.979551 4.794006 33 H 4.117598 4.453676 3.625863 5.440117 5.704310 34 H 2.948124 4.201323 4.645765 4.234733 5.203375 35 H 4.561414 3.783859 4.042500 5.577349 4.943075 36 H 3.386621 2.934405 5.317673 4.161615 3.785824 37 H 4.563276 4.567152 4.301563 5.516591 5.516064 38 H 3.950537 2.846113 4.892408 4.996628 4.154616 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828666 2.159467 8.837179 3.391241 1.079588 42 H 3.350042 4.695199 7.061156 4.014567 5.210152 43 H 7.542369 8.249838 2.210085 8.887729 9.511547 44 H 5.392717 4.652187 8.082075 5.858657 5.164927 45 H 9.207294 9.450281 2.733280 10.574885 10.795503 46 H 7.330171 6.545288 2.659116 8.569917 7.894950 47 H 11.206149 11.074267 4.641329 12.567708 12.451892 48 H 9.742694 8.743368 4.614766 10.953872 10.057252 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761701 8.799863 0.000000 24 C 7.889550 2.532270 9.736544 0.000000 25 C 2.086653 7.655489 5.204221 8.115864 0.000000 26 C 8.910447 3.019371 11.032936 1.398951 9.209975 27 C 8.126404 3.764536 9.687907 1.398626 8.015603 28 C 9.991254 4.398999 12.128452 2.417414 10.087846 29 C 9.296394 4.943705 10.913617 2.418031 9.006039 30 C 10.170488 5.203061 12.078951 2.792513 9.998693 31 C 11.424674 6.606481 13.343517 4.219360 11.110463 32 H 4.767744 4.222083 4.827328 5.677455 5.908661 33 H 3.239191 3.779406 6.088760 4.654273 3.879714 34 H 2.642708 4.402554 5.188255 5.930587 4.126457 35 H 6.314914 4.844174 5.705684 4.822747 6.493029 36 H 5.973236 5.788582 4.299581 6.342460 6.424436 37 H 6.864144 4.693266 5.910818 5.330190 7.509995 38 H 3.744622 5.589126 5.043362 5.593861 3.222437 39 H 4.669735 7.182491 3.363348 7.317108 4.217455 40 H 4.587817 8.500847 2.156270 9.957275 5.816619 41 H 5.637079 9.353542 2.136792 9.739875 5.278660 42 H 1.077124 6.819328 4.894574 8.231733 3.143079 43 H 7.507762 1.076271 9.767086 2.938356 8.439167 44 H 3.127448 8.503125 5.729774 8.726157 1.077030 45 H 9.004955 2.721326 11.277807 2.156389 9.523138 46 H 7.544451 4.025680 8.785948 2.139168 7.330989 47 H 10.825735 5.057552 13.115253 3.397044 10.980225 48 H 9.665566 5.881910 11.063455 3.397907 9.161557 26 27 28 29 30 26 C 0.000000 27 C 2.408985 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421262 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799319 6.116868 8.060038 7.491151 8.366733 33 H 5.700685 4.999966 6.808022 6.231233 7.041254 34 H 6.923216 6.443620 8.159217 7.755474 8.531074 35 H 6.172977 4.573563 7.098141 5.754527 6.922971 36 H 7.650991 6.267238 8.691251 7.495977 8.627370 37 H 6.514737 5.462624 7.588454 6.702628 7.674066 38 H 6.891024 5.291673 7.754805 6.369255 7.531060 39 H 8.694433 6.920991 9.574779 7.991004 9.265938 40 H 11.121558 10.208040 12.351331 11.532272 12.544083 41 H 11.112938 9.385155 12.036472 10.454527 11.740953 42 H 9.187478 8.623361 10.347462 9.848650 10.652835 43 H 2.910395 4.307472 4.243381 5.305608 5.282749 44 H 9.823121 8.486020 10.599458 9.368341 10.394154 45 H 1.080689 3.393836 2.125609 3.863255 3.378996 46 H 3.382870 1.079638 3.861662 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399297 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.359004 3.320347 0.000000 34 H 9.900661 2.562847 1.772889 0.000000 35 H 8.158427 3.051447 4.241238 4.684685 0.000000 36 H 9.896325 2.503580 4.718174 4.514448 1.770872 37 H 8.971544 2.478922 4.893476 4.822196 1.768347 38 H 8.703092 4.021760 2.542095 3.481317 3.451792 39 H 10.411942 4.275026 4.487690 4.651912 3.447656 40 H 13.897070 4.515762 6.118437 4.701827 6.460983 41 H 12.878497 5.762701 6.552186 6.205030 5.489076 42 H 11.953178 4.685802 3.631684 2.541028 6.706760 43 H 6.615917 5.155743 4.595124 5.162647 5.902288 44 H 11.418364 6.842988 4.766715 5.174417 7.102105 45 H 4.570565 6.835347 5.862732 6.895484 6.658359 46 H 4.585395 5.543551 4.556224 5.982443 3.686071 47 H 2.667186 8.938095 7.672368 8.974648 8.124970 48 H 2.667297 8.013392 6.747164 8.315411 5.951518 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932998 4.791241 0.000000 39 H 3.055482 4.604996 2.384973 0.000000 40 H 4.984551 6.186015 5.968022 4.938624 0.000000 41 H 4.434162 6.199496 4.709922 2.494029 4.285751 42 H 6.207898 6.989124 4.556777 5.337849 4.230112 43 H 6.830531 5.666506 6.564154 8.234032 9.338806 44 H 7.101545 8.264561 3.739650 4.574129 6.584485 45 H 7.986027 6.764750 7.383851 9.193919 11.159235 46 H 5.410185 4.809864 4.430699 5.916738 9.453782 47 H 9.686128 8.518129 8.764727 10.624350 13.251024 48 H 7.716418 7.080845 6.490764 7.973206 11.870904 41 42 43 44 45 41 H 0.000000 42 H 6.128090 0.000000 43 H 10.392402 7.465851 0.000000 44 H 5.474046 4.155701 9.290427 0.000000 45 H 11.551893 9.162423 2.247652 10.213565 0.000000 46 H 8.373081 8.101047 4.775012 7.773981 4.281634 47 H 13.082126 11.137045 4.691917 11.499511 2.448971 48 H 10.396514 10.303350 6.323599 9.415189 4.943587 46 47 48 46 H 0.000000 47 H 4.941899 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899133 0.0621041 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648209243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250014168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003398 -0.000002214 2 9 0.000000315 -0.000003407 -0.000000997 3 9 0.000000123 -0.000000151 -0.000000569 4 8 -0.000000033 0.000001147 0.000000514 5 7 -0.000000596 -0.000001895 0.000003009 6 7 0.000000465 0.000000131 -0.000001496 7 7 -0.000001120 -0.000000341 0.000004050 8 7 -0.000000976 -0.000002140 0.000004806 9 7 -0.000000455 0.000005229 0.000000446 10 6 0.000000307 -0.000000373 -0.000000057 11 6 0.000000389 -0.000000396 -0.000001843 12 6 -0.000000168 -0.000001593 0.000001508 13 6 -0.000000064 -0.000000356 -0.000000291 14 6 0.000000675 0.000000898 -0.000003238 15 6 0.000000446 -0.000000926 -0.000001548 16 6 0.000000103 -0.000001980 -0.000000335 17 6 -0.000000011 0.000001317 0.000000200 18 6 0.000000039 -0.000000654 -0.000001405 19 6 0.000000487 -0.000001779 -0.000000686 20 6 -0.000000220 0.000001369 -0.000000035 21 6 -0.000000355 -0.000003089 0.000003866 22 6 0.000000692 -0.000002436 -0.000001543 23 6 0.000000152 -0.000000122 -0.000000677 24 6 0.000000347 0.000000600 -0.000000908 25 6 -0.000001417 -0.000000277 0.000005381 26 6 0.000000267 -0.000000131 -0.000000974 27 6 -0.000000012 0.000002497 -0.000000694 28 6 0.000000075 0.000001038 -0.000000563 29 6 -0.000000255 0.000003642 -0.000000130 30 6 -0.000000156 0.000003043 -0.000000227 31 6 -0.000000242 0.000003846 0.000000297 32 1 0.000000665 -0.000001934 -0.000002428 33 1 -0.000000309 -0.000001656 0.000001840 34 1 -0.000000027 -0.000003308 0.000000648 35 1 0.000000482 0.000002246 -0.000002653 36 1 0.000000689 0.000001354 -0.000003252 37 1 0.000000984 0.000000744 -0.000004515 38 1 -0.000000680 0.000001410 0.000001905 39 1 -0.000000256 0.000002608 0.000000460 40 1 0.000000405 -0.000003102 -0.000001086 41 1 -0.000000189 0.000002704 0.000000162 42 1 -0.000000494 -0.000004404 0.000003078 43 1 0.000000623 -0.000003390 -0.000001721 44 1 -0.000001444 0.000000364 0.000006245 45 1 0.000000386 -0.000001549 -0.000001343 46 1 -0.000000027 0.000002997 -0.000000476 47 1 0.000000135 0.000000507 -0.000000663 48 1 -0.000000346 0.000005097 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000090 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 19 20 60 DE= 4.55D-11 DEPred=-3.34D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00253 0.00339 0.00358 0.00639 Eigenvalues --- 0.00783 0.00990 0.01370 0.01476 0.01591 Eigenvalues --- 0.01730 0.01865 0.01946 0.02104 0.02122 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02233 Eigenvalues --- 0.02235 0.02246 0.02258 0.02279 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02334 0.02478 Eigenvalues --- 0.02504 0.02538 0.02772 0.03203 0.04025 Eigenvalues --- 0.04931 0.04966 0.05161 0.05534 0.05670 Eigenvalues --- 0.05750 0.05860 0.05961 0.06333 0.06518 Eigenvalues --- 0.07735 0.08168 0.08505 0.09273 0.12316 Eigenvalues --- 0.14999 0.15314 0.15535 0.15904 0.15991 Eigenvalues --- 0.15995 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16030 0.16063 0.16082 0.16700 0.17216 Eigenvalues --- 0.17804 0.19501 0.20152 0.21961 0.22059 Eigenvalues --- 0.22590 0.22951 0.23159 0.23885 0.24029 Eigenvalues --- 0.24235 0.24545 0.24737 0.24996 0.25052 Eigenvalues --- 0.25188 0.25878 0.26356 0.26953 0.27860 Eigenvalues --- 0.28755 0.29432 0.29927 0.30568 0.31760 Eigenvalues --- 0.33245 0.33962 0.34251 0.34932 0.34975 Eigenvalues --- 0.35041 0.35111 0.35347 0.35615 0.35781 Eigenvalues --- 0.35937 0.35954 0.35979 0.36028 0.36077 Eigenvalues --- 0.36165 0.36378 0.36526 0.36592 0.36819 Eigenvalues --- 0.37396 0.41424 0.42343 0.42996 0.43361 Eigenvalues --- 0.43745 0.44632 0.45977 0.46275 0.47048 Eigenvalues --- 0.47222 0.47477 0.48113 0.48348 0.48355 Eigenvalues --- 0.48666 0.49940 0.50384 0.50993 0.52857 Eigenvalues --- 0.53454 0.53862 0.56076 0.57255 0.60957 Eigenvalues --- 0.64475 0.65980 1.28127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.16050758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46265 0.53735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.655794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568447 2.601291 2 9 0 -3.556836 -0.948643 1.732517 3 9 0 -6.924169 -0.956232 -1.508441 4 8 0 -0.782464 0.317876 -1.213059 5 7 0 -2.185521 1.986126 0.811782 6 7 0 1.563813 -1.043259 0.235923 7 7 0 -1.977175 2.728117 -0.296783 8 7 0 -3.799991 3.456467 0.806347 9 7 0 8.661262 0.770452 -1.745183 10 6 0 -1.503148 -0.183673 -0.114879 11 6 0 -0.863788 -1.545503 0.272729 12 6 0 -1.377443 0.813512 1.056470 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773882 -2.473130 -0.935647 15 6 0 0.492091 -1.363909 0.888197 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407404 -0.218008 -1.795944 18 6 0 2.656646 -0.934453 1.064368 19 6 0 -5.260752 -0.965009 0.137140 20 6 0 -4.734534 -0.403537 -2.158105 21 6 0 -3.281064 2.423666 1.445426 22 6 0 2.397080 -1.182587 2.384948 23 6 0 -5.637962 -0.774181 -1.180003 24 6 0 3.953443 -0.572926 0.482729 25 6 0 -2.970385 3.596940 -0.251934 26 6 0 5.120795 -0.537347 1.252851 27 6 0 4.031249 -0.254699 -0.876988 28 6 0 6.331898 -0.191498 0.686086 29 6 0 5.237750 0.091809 -1.455196 30 6 0 6.396819 0.125688 -0.674843 31 6 0 7.646054 0.481576 -1.265312 32 1 0 -1.518434 -1.986329 1.025272 33 1 0 -0.334418 1.113623 1.139834 34 1 0 -1.701173 0.378210 1.996737 35 1 0 -0.098825 -2.050036 -1.675095 36 1 0 -1.754762 -2.608252 -1.388291 37 1 0 -0.394639 -3.447272 -0.632369 38 1 0 -1.022498 1.255028 -1.303290 39 1 0 -2.679153 0.066395 -2.540512 40 1 0 -5.972091 -1.251222 0.896120 41 1 0 -5.068068 -0.265289 -3.175530 42 1 0 -3.649188 1.970906 2.350793 43 1 0 3.071651 -1.160827 3.223303 44 1 0 -3.091773 4.355841 -1.006472 45 1 0 5.088254 -0.786829 2.303845 46 1 0 3.129414 -0.282596 -1.469890 47 1 0 7.228753 -0.167728 1.287754 48 1 0 5.289362 0.336991 -2.506107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521003 4.240004 6.279423 0.000000 5 N 4.941969 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075264 4.854513 7 N 5.853842 4.486865 6.286119 2.841858 1.350139 8 N 7.008928 4.507983 5.881381 4.799398 2.183677 9 N 9.329282 12.819189 15.682575 9.469527 11.210203 10 C 3.787828 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544482 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145840 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786115 3.395724 5.781111 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030561 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064996 5.108624 6.659122 25 C 6.973046 4.994427 6.159756 4.057464 2.083801 26 C 4.693865 8.700605 12.364521 6.454501 7.742397 27 C 4.962489 8.054199 10.996003 4.859282 6.820665 28 C 6.064790 9.972731 13.458235 7.381081 8.792285 29 C 6.276923 9.412162 12.207109 6.029321 7.989530 30 C 6.749112 10.296836 13.390824 7.201994 8.906618 31 C 8.172087 11.684915 14.643012 8.430269 10.160603 32 H 2.789243 2.394174 6.058281 3.295624 4.033731 33 H 3.239395 3.871458 7.397464 2.523898 2.072549 34 H 3.183844 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914442 2.507558 5.179716 36 H 4.821293 3.967520 5.428294 3.088413 5.112160 37 H 3.909533 4.672828 7.043263 3.829354 5.900394 38 H 5.132297 4.527158 6.305670 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647594 2.985726 5.846993 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059874 6.584573 44 H 7.926604 5.987980 6.569426 4.656259 3.121360 45 H 4.423410 8.665459 12.603989 6.932122 7.926117 46 H 4.890314 7.443451 10.076200 3.966020 6.213024 47 H 6.762498 10.822965 14.448033 8.406513 9.669240 48 H 7.097246 9.893130 12.322261 6.208012 8.342777 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588684 10.913600 13.000301 0.000000 10 C 3.204403 2.955725 4.401678 10.338447 0.000000 11 C 2.479284 4.452842 5.824581 10.008107 1.553577 12 C 3.573777 2.420059 3.593955 10.422414 1.543450 13 C 4.635004 3.282229 4.147052 11.755478 1.526407 14 C 2.980255 5.376712 6.881279 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073996 4.243764 12.872234 2.558087 17 C 5.433463 3.601762 4.519713 12.109184 2.540345 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960781 4.704372 14.155474 3.846244 20 C 6.768293 4.568896 4.955904 13.453480 3.829488 21 C 6.079087 2.197296 1.320752 12.471258 3.520476 22 C 2.309125 6.451310 7.900411 7.753214 4.739066 23 C 7.344577 5.142716 5.022162 14.393511 4.310439 24 C 2.447951 6.832039 8.743940 5.378830 5.503003 25 C 6.506028 1.320352 1.352012 12.062920 4.057660 26 C 3.733928 7.965287 9.784188 4.820108 6.772916 27 C 2.819334 6.733126 8.828063 4.820966 5.587075 28 C 4.864441 8.861765 10.769275 3.501764 7.875884 29 C 4.200724 7.768345 9.905366 3.502154 6.878375 30 C 5.055086 8.777206 10.828802 2.586319 7.925828 31 C 6.447673 9.929326 12.006402 1.159471 9.245212 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012055 2.714610 4.196466 9.453220 2.150165 34 H 3.972552 3.295220 3.911232 11.024331 2.194048 35 H 2.725794 5.315890 7.083626 9.203217 2.808862 36 H 4.012506 5.451393 6.766108 10.956120 2.750176 37 H 3.220053 6.383766 7.831216 10.051711 3.485350 38 H 3.786860 2.023476 4.124484 9.705941 1.926969 39 H 5.190634 3.551318 4.893908 11.390051 2.707253 40 H 7.567626 5.763464 5.185405 15.006622 4.704598 41 H 7.498340 5.176996 5.595966 13.842441 4.699245 42 H 6.382260 3.221592 2.148243 13.029401 3.915002 43 H 3.348409 7.280490 8.624416 7.723952 5.746919 44 H 7.236595 2.096538 2.144005 12.309937 4.891406 45 H 4.094356 8.308935 9.962377 5.620154 7.047028 46 H 2.437112 6.042998 8.196249 5.637911 4.827677 47 H 5.827903 9.779866 11.618939 3.482954 8.843852 48 H 4.827374 7.962485 10.164636 3.483763 7.219921 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792989 2.523421 3.431661 5.994504 5.375215 22 C 3.902108 4.471721 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538027 6.991662 5.288683 3.573656 25 C 5.581912 3.463648 3.998929 6.491366 6.156189 26 C 6.147541 6.640067 8.275347 6.579057 4.716045 27 C 5.191283 5.842370 7.011926 5.292841 4.107538 28 C 7.333628 7.783391 9.376163 7.637275 5.959761 29 C 6.549449 7.112672 8.277434 6.556566 5.489252 30 C 7.510473 7.994355 9.381573 7.631568 6.287115 31 C 8.882119 9.323323 10.679015 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158873 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715924 3.897553 2.124791 3.557364 4.884527 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756706 6.230371 5.514560 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776598 8.535240 6.906704 4.843738 46 H 4.536223 5.281639 6.177590 4.507724 3.699363 47 H 8.271503 8.665041 10.352890 8.619777 6.853693 48 H 7.009064 7.573990 8.532557 6.864842 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183405 6.832172 4.136894 4.805318 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885414 7.713650 1.466523 9.229006 9.082051 25 C 4.524884 4.138693 7.343681 5.119427 4.769647 26 C 9.089183 9.062412 2.503048 10.450083 10.429768 27 C 8.086104 7.495291 2.473957 9.374129 8.860157 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401591 8.657412 3.750136 10.671033 10.009291 30 C 10.425311 9.874097 4.258832 11.736606 11.242206 31 C 11.767863 11.088278 5.685661 13.063121 12.444255 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625848 5.440117 5.704314 34 H 2.948121 4.201324 4.645749 4.234730 5.203376 35 H 4.561426 3.783864 4.042500 5.577362 4.943082 36 H 3.386635 2.934395 5.317674 4.161629 3.785819 37 H 4.563282 4.567145 4.301571 5.516597 5.516058 38 H 3.950530 2.846106 4.892416 4.996619 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695235 7.061129 4.014598 5.210194 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392710 4.652202 8.082073 5.858649 5.164940 45 H 9.207301 9.450293 2.733279 10.574890 10.795513 46 H 7.330145 6.545263 2.659115 8.569896 7.894932 47 H 11.206151 11.074275 4.641329 12.567709 12.451900 48 H 9.742669 8.743346 4.614766 10.953852 10.057236 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889515 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115843 0.000000 26 C 8.910439 3.019372 11.032939 1.398951 9.209989 27 C 8.126326 3.764534 9.687896 1.398626 8.015528 28 C 9.991233 4.398998 12.128453 2.417414 10.087845 29 C 9.296309 4.943703 10.913606 2.418031 9.005957 30 C 10.170431 5.203059 12.078946 2.792512 9.998648 31 C 11.424610 6.606479 13.343511 4.219360 11.110409 32 H 4.767751 4.222082 4.827324 5.677456 5.908664 33 H 3.239185 3.779415 6.088762 4.654245 3.879717 34 H 2.642705 4.402553 5.188255 5.930562 4.126456 35 H 6.314927 4.844168 5.705696 4.822752 6.493041 36 H 5.973252 5.788579 4.299587 6.342466 6.424442 37 H 6.864153 4.693261 5.910818 5.330209 7.510002 38 H 3.744633 5.589149 5.043352 5.593861 3.222446 39 H 4.669767 7.182497 3.363347 7.317107 4.217482 40 H 4.587828 8.500844 2.156269 9.957270 5.816610 41 H 5.637117 9.353545 2.136792 9.739876 5.278684 42 H 1.077124 6.819314 4.894614 8.231692 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503142 5.729775 8.726141 1.077030 45 H 9.004979 2.721327 11.277814 2.156389 9.523187 46 H 7.544346 4.025677 8.785931 2.139168 7.330877 47 H 10.825731 5.057553 13.115257 3.397044 10.980245 48 H 9.665456 5.881908 11.063439 3.397907 9.161440 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491155 8.366735 33 H 5.700687 4.999893 6.808011 6.231160 7.041209 34 H 6.923212 6.443565 8.159204 7.755419 8.531037 35 H 6.172968 4.573590 7.098137 5.754554 6.922982 36 H 7.650984 6.267261 8.691249 7.496001 8.627381 37 H 6.514732 5.462678 7.588458 6.702682 7.674096 38 H 6.891046 5.291632 7.754818 6.369212 7.531044 39 H 8.694441 6.920976 9.574784 7.990990 9.265933 40 H 11.121556 10.208026 12.351328 11.532258 12.544073 41 H 11.112944 9.385147 12.036477 10.454519 11.740952 42 H 9.187460 8.623283 10.347431 9.848565 10.652773 43 H 2.910396 4.307469 4.243381 5.305604 5.282746 44 H 9.823141 8.485946 10.599463 9.368259 10.394111 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358956 3.320349 0.000000 34 H 9.900621 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971577 2.478920 4.893475 4.822193 1.768347 38 H 8.703072 4.021760 2.542107 3.481320 3.451791 39 H 10.411936 4.275016 4.487696 4.651914 3.447654 40 H 13.897059 4.515764 6.118435 4.701824 6.460999 41 H 12.878495 5.762692 6.552191 6.205032 5.489081 42 H 11.953109 4.685811 3.631674 2.541024 6.706775 43 H 6.615913 5.155743 4.595136 5.162649 5.902281 44 H 11.418312 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835341 5.862765 6.895502 6.658337 46 H 4.585395 5.543558 4.556119 5.982369 3.686120 47 H 2.667186 8.938092 7.672373 8.974647 8.124959 48 H 2.667297 8.013398 6.747070 8.315341 5.951558 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055462 4.604984 2.384968 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434152 6.199487 4.709914 2.494029 4.285751 42 H 6.207921 6.989135 4.556787 5.337883 4.230138 43 H 6.830527 5.666499 6.564180 8.234039 9.338803 44 H 7.101547 8.264567 3.739657 4.574154 6.584471 45 H 7.986008 6.764719 7.383895 9.193933 11.159238 46 H 5.410222 4.809945 4.430623 5.916712 9.453764 47 H 9.686119 8.518121 8.764753 10.624361 13.251024 48 H 7.716453 7.080919 6.490697 7.973183 11.870885 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465836 0.000000 44 H 5.474066 4.155702 9.290447 0.000000 45 H 11.551902 9.162434 2.247658 10.213623 0.000000 46 H 8.373066 8.100947 4.775007 7.773868 4.281633 47 H 13.082135 11.137029 4.691918 11.499539 2.448972 48 H 10.396501 10.303244 6.323594 9.415067 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649233976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251039153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3044 368. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003285 -0.000002046 2 9 0.000000418 -0.000003473 -0.000000836 3 9 0.000000162 -0.000000139 -0.000000609 4 8 -0.000000224 0.000001372 0.000000619 5 7 -0.000000605 -0.000001775 0.000002988 6 7 0.000000345 0.000000179 -0.000001463 7 7 -0.000000868 -0.000000167 0.000003984 8 7 -0.000001079 -0.000002307 0.000005167 9 7 -0.000000403 0.000005077 0.000000490 10 6 0.000000013 -0.000000311 0.000000047 11 6 0.000000482 -0.000000669 -0.000001958 12 6 -0.000000200 -0.000001892 0.000001356 13 6 0.000000081 -0.000000279 -0.000000174 14 6 0.000000678 0.000001045 -0.000003163 15 6 0.000000421 -0.000001055 -0.000001707 16 6 0.000000232 -0.000001840 -0.000000626 17 6 -0.000000118 0.000001358 0.000000103 18 6 0.000000364 -0.000000627 -0.000001297 19 6 0.000000263 -0.000001853 -0.000000775 20 6 -0.000000071 0.000001429 -0.000000028 21 6 -0.000000726 -0.000002978 0.000003679 22 6 0.000000509 -0.000002472 -0.000001641 23 6 0.000000117 -0.000000186 -0.000000457 24 6 0.000000206 0.000000590 -0.000000947 25 6 -0.000001151 -0.000000679 0.000005226 26 6 0.000000218 -0.000000081 -0.000000994 27 6 -0.000000036 0.000002434 -0.000000509 28 6 0.000000078 0.000001071 -0.000000640 29 6 -0.000000136 0.000003618 -0.000000163 30 6 -0.000000105 0.000002934 -0.000000206 31 6 -0.000000311 0.000004120 0.000000195 32 1 0.000000668 -0.000001882 -0.000002420 33 1 -0.000000294 -0.000001657 0.000001667 34 1 0.000000013 -0.000003234 0.000000772 35 1 0.000000471 0.000002228 -0.000002623 36 1 0.000000681 0.000001325 -0.000003259 37 1 0.000001006 0.000000724 -0.000004502 38 1 -0.000000532 0.000001461 0.000001914 39 1 -0.000000250 0.000002598 0.000000435 40 1 0.000000439 -0.000003102 -0.000001091 41 1 -0.000000198 0.000002705 0.000000177 42 1 -0.000000467 -0.000004345 0.000003092 43 1 0.000000572 -0.000003410 -0.000001708 44 1 -0.000001486 0.000000398 0.000006273 45 1 0.000000400 -0.000001519 -0.000001343 46 1 -0.000000070 0.000002970 -0.000000504 47 1 0.000000125 0.000000530 -0.000000665 48 1 -0.000000335 0.000005053 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000014 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 19 20 61 DE= -1.46D-11 DEPred=-4.66D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00119 0.00228 0.00330 0.00368 0.00631 Eigenvalues --- 0.00796 0.00990 0.01384 0.01472 0.01591 Eigenvalues --- 0.01738 0.01865 0.01946 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02195 0.02224 0.02234 Eigenvalues --- 0.02234 0.02246 0.02258 0.02278 0.02285 Eigenvalues --- 0.02300 0.02316 0.02321 0.02334 0.02477 Eigenvalues --- 0.02508 0.02539 0.02770 0.03210 0.04048 Eigenvalues --- 0.04928 0.04966 0.05193 0.05545 0.05672 Eigenvalues --- 0.05753 0.05864 0.05961 0.06350 0.06599 Eigenvalues --- 0.07737 0.08227 0.08527 0.09312 0.12358 Eigenvalues --- 0.15110 0.15302 0.15556 0.15896 0.15992 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16009 Eigenvalues --- 0.16029 0.16063 0.16084 0.16708 0.17247 Eigenvalues --- 0.17846 0.19564 0.20208 0.21964 0.22060 Eigenvalues --- 0.22590 0.23062 0.23170 0.23977 0.24051 Eigenvalues --- 0.24219 0.24538 0.24739 0.24999 0.25046 Eigenvalues --- 0.25175 0.25886 0.26394 0.27001 0.27919 Eigenvalues --- 0.28812 0.29413 0.29971 0.30550 0.31857 Eigenvalues --- 0.33254 0.33942 0.34283 0.34923 0.34974 Eigenvalues --- 0.35048 0.35104 0.35341 0.35624 0.35778 Eigenvalues --- 0.35937 0.35946 0.35978 0.36027 0.36076 Eigenvalues --- 0.36163 0.36378 0.36525 0.36600 0.36815 Eigenvalues --- 0.37330 0.41429 0.42350 0.43001 0.43390 Eigenvalues --- 0.43807 0.44668 0.46050 0.46291 0.47070 Eigenvalues --- 0.47261 0.47479 0.48114 0.48334 0.48352 Eigenvalues --- 0.48663 0.49987 0.50388 0.50874 0.52856 Eigenvalues --- 0.53445 0.53868 0.56049 0.57258 0.61127 Eigenvalues --- 0.64507 0.65966 1.28119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.75506439D-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: 0.81958 0.18042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 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D96 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 -0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 -0.00000 0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D112 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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=-2.405388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568438 2.601292 2 9 0 -3.556837 -0.948650 1.732515 3 9 0 -6.924167 -0.956236 -1.508447 4 8 0 -0.782464 0.317884 -1.213054 5 7 0 -2.185527 1.986126 0.811789 6 7 0 1.563814 -1.043257 0.235922 7 7 0 -1.977179 2.728121 -0.296774 8 7 0 -3.800002 3.456462 0.806351 9 7 0 8.661268 0.770434 -1.745187 10 6 0 -1.503148 -0.183670 -0.114876 11 6 0 -0.863787 -1.545499 0.272729 12 6 0 -1.377447 0.813513 1.056475 13 6 0 -2.968399 -0.395089 -0.486710 14 6 0 -0.773879 -2.473124 -0.935649 15 6 0 0.492092 -1.363905 0.888196 16 6 0 -3.929420 -0.769899 0.444901 17 6 0 -3.407403 -0.218003 -1.795944 18 6 0 2.656648 -0.934449 1.064368 19 6 0 -5.260751 -0.965014 0.137136 20 6 0 -4.734532 -0.403534 -2.158107 21 6 0 -3.281075 2.423660 1.445428 22 6 0 2.397081 -1.182580 2.384948 23 6 0 -5.637961 -0.774183 -1.180007 24 6 0 3.953446 -0.572926 0.482728 25 6 0 -2.970392 3.596940 -0.251926 26 6 0 5.120796 -0.537337 1.252851 27 6 0 4.031254 -0.254712 -0.876993 28 6 0 6.331900 -0.191492 0.686086 29 6 0 5.237756 0.091791 -1.455202 30 6 0 6.396824 0.125680 -0.674846 31 6 0 7.646059 0.481563 -1.265316 32 1 0 -1.518432 -1.986328 1.025271 33 1 0 -0.334423 1.113626 1.139842 34 1 0 -1.701178 0.378208 1.996740 35 1 0 -0.098824 -2.050027 -1.675096 36 1 0 -1.754759 -2.608246 -1.388293 37 1 0 -0.394634 -3.447266 -0.632373 38 1 0 -1.022499 1.255036 -1.303283 39 1 0 -2.679152 0.066404 -2.540510 40 1 0 -5.972091 -1.251232 0.896114 41 1 0 -5.068066 -0.265283 -3.175532 42 1 0 -3.649201 1.970896 2.350793 43 1 0 3.071652 -1.160818 3.223303 44 1 0 -3.091780 4.355843 -1.006463 45 1 0 5.088253 -0.786808 2.303848 46 1 0 3.129420 -0.282616 -1.469897 47 1 0 7.228753 -0.167715 1.287755 48 1 0 5.289370 0.336962 -2.506115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722101 4.673628 0.000000 4 O 4.520999 4.240004 6.279423 0.000000 5 N 4.941965 3.367660 6.041166 2.975165 0.000000 6 N 2.557707 5.335711 8.665807 3.075266 4.854518 7 N 5.853836 4.486867 6.286121 2.841858 1.350139 8 N 7.008925 4.507983 5.881377 4.799396 2.183677 9 N 9.329282 12.819195 15.682577 9.469532 11.210219 10 C 3.787825 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544478 2.883052 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145838 6.360431 2.804773 4.993115 15 C 1.743645 4.156818 7.804550 2.977946 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249321 9.920275 4.310740 5.660408 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585650 21 C 5.786112 3.395723 5.781107 4.212467 1.339089 22 C 1.710648 5.994125 10.104228 5.030558 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622826 11.064997 5.108626 6.659130 25 C 6.973041 4.994428 6.159755 4.057463 2.083800 26 C 4.693865 8.700607 12.364521 6.454500 7.742400 27 C 4.962489 8.054204 10.996005 4.859289 6.820683 28 C 6.064790 9.972734 13.458236 7.381082 8.792291 29 C 6.276923 9.412169 12.207111 6.029328 7.989548 30 C 6.749112 10.296841 13.390826 7.201998 8.906632 31 C 8.172087 11.684921 14.643014 8.430274 10.160618 32 H 2.789244 2.394173 6.058282 3.295624 4.033730 33 H 3.239389 3.871459 7.397464 2.523899 2.072549 34 H 3.183841 2.296484 6.430139 3.339230 2.055263 35 H 4.385296 4.978223 6.914438 2.507558 5.179716 36 H 4.821295 3.967516 5.428292 3.088415 5.112160 37 H 3.909537 4.672826 7.043262 3.829354 5.900394 38 H 5.132292 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894471 40 H 6.937036 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749504 5.410785 42 H 5.647593 2.985724 5.846986 4.863295 2.123937 43 H 2.442975 6.797377 11.061090 6.059871 6.584572 44 H 7.926599 5.987981 6.569426 4.656258 3.121360 45 H 4.423410 8.665460 12.603988 6.932118 7.926114 46 H 4.890315 7.443459 10.076203 3.966032 6.213047 47 H 6.762498 10.822967 14.448033 8.406512 9.669243 48 H 7.097246 9.893137 12.322264 6.208022 8.342800 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024485 2.251677 0.000000 9 N 7.588684 10.913616 13.000322 0.000000 10 C 3.204405 2.955726 4.401676 10.338452 0.000000 11 C 2.479284 4.452842 5.824579 10.008107 1.553577 12 C 3.573783 2.420059 3.593955 10.422427 1.543450 13 C 4.635005 3.282230 4.147049 11.755482 1.526407 14 C 2.980253 5.376712 6.881276 10.009897 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.504000 4.073999 4.243762 12.872239 2.558087 17 C 5.433463 3.601763 4.519708 12.109187 2.540345 18 C 1.375662 6.061310 7.812490 6.845122 4.388415 19 C 6.825729 4.960784 4.704369 14.155478 3.846244 20 C 6.768293 4.568897 4.955898 13.453482 3.829488 21 C 6.079093 2.197296 1.320752 12.471277 3.520475 22 C 2.309125 6.451307 7.900413 7.753214 4.739065 23 C 7.344577 5.142719 5.022157 14.393513 4.310439 24 C 2.447951 6.832045 8.743950 5.378830 5.503006 25 C 6.506032 1.320352 1.352012 12.062939 4.057659 26 C 3.733928 7.965287 9.784193 4.820108 6.772917 27 C 2.819334 6.733143 8.828082 4.820966 5.587082 28 C 4.864442 8.861769 10.769284 3.501764 7.875886 29 C 4.200724 7.768364 9.905388 3.502154 6.878382 30 C 5.055086 8.777218 10.828818 2.586319 7.925832 31 C 6.447673 9.929341 12.006421 1.159471 9.245217 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012063 2.714609 4.196467 9.453235 2.150165 34 H 3.972558 3.295220 3.911232 11.024344 2.194048 35 H 2.725792 5.315890 7.083623 9.203213 2.808862 36 H 4.012505 5.451394 6.766104 10.956116 2.750176 37 H 3.220049 6.383767 7.831214 10.051702 3.485350 38 H 3.786862 2.023476 4.124482 9.705950 1.926969 39 H 5.190634 3.551317 4.893902 11.390054 2.707253 40 H 7.567627 5.763467 5.185403 15.006625 4.704598 41 H 7.498339 5.176996 5.595959 13.842442 4.699245 42 H 6.382267 3.221592 2.148243 13.029421 3.915000 43 H 3.348409 7.280487 8.624417 7.723952 5.746918 44 H 7.236599 2.096538 2.144005 12.309956 4.891406 45 H 4.094356 8.308928 9.962375 5.620154 7.047026 46 H 2.437112 6.043022 8.196274 5.637911 4.827687 47 H 5.827904 9.779867 11.618944 3.482954 8.843853 48 H 4.827374 7.962510 10.164664 3.483763 7.219930 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842438 4.483205 17 C 3.537179 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396516 5.859855 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431658 5.994501 5.375216 22 C 3.902108 4.471722 6.136362 4.769367 2.429429 23 C 5.049565 5.067012 2.784050 5.158042 6.496367 24 C 4.918915 5.538034 6.991664 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147541 6.640070 8.275348 6.579058 4.716045 27 C 5.191283 5.842385 7.011930 5.292835 4.107538 28 C 7.333629 7.783396 9.376164 7.637275 5.959761 29 C 6.549450 7.112687 8.277440 6.556560 5.489252 30 C 7.510473 7.994365 9.381577 7.631564 6.287115 31 C 8.882119 9.323335 10.679019 8.929402 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222285 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426807 2.678849 3.754483 3.735695 39 H 3.715924 3.897552 2.124791 3.557365 4.884527 40 H 5.154607 5.039805 3.415750 5.645332 6.465170 41 H 5.586181 5.717897 3.413973 5.322751 6.973967 42 H 4.943877 2.859311 3.756701 6.230368 5.514562 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334654 6.776595 8.535238 6.906706 4.843738 46 H 4.536223 5.281658 6.177597 4.507715 3.699363 47 H 8.271504 8.665044 10.352890 8.619777 6.853693 48 H 7.009064 7.574009 8.532564 6.864834 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183400 6.832178 4.136890 4.805313 22 C 6.630136 7.218192 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382115 24 C 7.885417 7.713650 1.466523 9.229008 9.082052 25 C 4.524885 4.138690 7.343684 5.119428 4.769644 26 C 9.089184 9.062411 2.503048 10.450084 10.429767 27 C 8.086109 7.495294 2.473958 9.374132 8.860159 28 C 10.280438 10.050631 3.768628 11.631391 11.428050 29 C 9.401596 8.657416 3.750136 10.671037 10.009294 30 C 10.425315 9.874099 4.258833 11.736609 11.242207 31 C 11.767867 11.088281 5.685661 13.063124 12.444256 32 H 2.762135 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704314 34 H 2.948121 4.201324 4.645754 4.234730 5.203376 35 H 4.561423 3.783862 4.042499 5.577359 4.943079 36 H 3.386631 2.934395 5.317674 4.161625 3.785819 37 H 4.563280 4.567145 4.301569 5.516594 5.516057 38 H 3.950531 2.846107 4.892416 4.996620 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350060 4.695229 7.061136 4.014592 5.210187 43 H 7.542370 8.249842 2.210084 8.887728 9.511550 44 H 5.392711 4.652200 8.082076 5.858650 5.164938 45 H 9.207301 9.450291 2.733279 10.574890 10.795511 46 H 7.330151 6.545269 2.659116 8.569901 7.894936 47 H 11.206152 11.074274 4.641329 12.567710 12.451899 48 H 9.742676 8.743351 4.614766 10.953857 10.057240 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761725 8.799863 0.000000 24 C 7.889525 2.532270 9.736543 0.000000 25 C 2.086654 7.655501 5.204226 8.115851 0.000000 26 C 8.910445 3.019371 11.032939 1.398951 9.209991 27 C 8.126345 3.764534 9.687899 1.398626 8.015547 28 C 9.991242 4.398998 12.128454 2.417414 10.087851 29 C 9.296330 4.943704 10.913609 2.418031 9.005978 30 C 10.170447 5.203059 12.078947 2.792512 9.998662 31 C 11.424628 6.606479 13.343513 4.219360 11.110426 32 H 4.767750 4.222082 4.827325 5.677455 5.908663 33 H 3.239186 3.779414 6.088762 4.654254 3.879716 34 H 2.642706 4.402555 5.188255 5.930570 4.126456 35 H 6.314925 4.844169 5.705693 4.822750 6.493039 36 H 5.973249 5.788579 4.299584 6.342464 6.424440 37 H 6.864151 4.693262 5.910816 5.330204 7.510001 38 H 3.744631 5.589146 5.043353 5.593863 3.222445 39 H 4.669762 7.182496 3.363347 7.317107 4.217478 40 H 4.587826 8.500846 2.156269 9.957272 5.816611 41 H 5.637111 9.353544 2.136792 9.739875 5.278680 42 H 1.077124 6.819318 4.894607 8.231703 3.143079 43 H 7.507760 1.076271 9.767087 2.938355 8.439181 44 H 3.127448 8.503140 5.729775 8.726148 1.077030 45 H 9.004978 2.721326 11.277813 2.156389 9.523182 46 H 7.544369 4.025678 8.785935 2.139168 7.330902 47 H 10.825737 5.057552 13.115257 3.397044 10.980247 48 H 9.665482 5.881908 11.063443 3.397907 9.161468 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060037 7.491155 8.366734 33 H 5.700690 4.999911 6.808017 6.231178 7.041223 34 H 6.923216 6.443579 8.159210 7.755433 8.531048 35 H 6.172969 4.573584 7.098137 5.754548 6.922979 36 H 7.650985 6.267257 8.691249 7.495996 8.627379 37 H 6.514731 5.462667 7.588455 6.702670 7.674089 38 H 6.891045 5.291643 7.754819 6.369224 7.531051 39 H 8.694439 6.920979 9.574784 7.990993 9.265934 40 H 11.121558 10.208030 12.351330 11.532262 12.544076 41 H 11.112943 9.385149 12.036476 10.454521 11.740952 42 H 9.187467 8.623301 10.347441 9.848585 10.652789 43 H 2.910395 4.307469 4.243380 5.305605 5.282747 44 H 9.823142 8.485965 10.599468 9.368280 10.394126 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358970 3.320349 0.000000 34 H 9.900633 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684682 0.000000 36 H 9.896334 2.503582 4.718172 4.514447 1.770872 37 H 8.971569 2.478920 4.893476 4.822193 1.768347 38 H 8.703080 4.021760 2.542106 3.481320 3.451791 39 H 10.411938 4.275017 4.487696 4.651913 3.447653 40 H 13.897063 4.515764 6.118435 4.701824 6.460995 41 H 12.878496 5.762694 6.552191 6.205031 5.489079 42 H 11.953127 4.685809 3.631675 2.541024 6.706772 43 H 6.615913 5.155743 4.595134 5.162651 5.902282 44 H 11.418329 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835341 5.862762 6.895502 6.658340 46 H 4.585395 5.543557 4.556143 5.982386 3.686111 47 H 2.667186 8.938092 7.672376 8.974651 8.124960 48 H 2.667297 8.013397 6.747093 8.315358 5.951550 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055464 4.604985 2.384968 0.000000 40 H 4.984565 6.186021 5.968014 4.938623 0.000000 41 H 4.434152 6.199487 4.709914 2.494029 4.285751 42 H 6.207916 6.989132 4.556785 5.337878 4.230133 43 H 6.830528 5.666500 6.564176 8.234037 9.338805 44 H 7.101547 8.264566 3.739657 4.574151 6.584473 45 H 7.986010 6.764723 7.383889 9.193930 11.159239 46 H 5.410215 4.809929 4.430640 5.916717 9.453768 47 H 9.686120 8.518120 8.764751 10.624359 13.251025 48 H 7.716446 7.080904 6.490713 7.973188 11.870890 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465840 0.000000 44 H 5.474064 4.155702 9.290445 0.000000 45 H 11.551900 9.162436 2.247656 10.213616 0.000000 46 H 8.373068 8.100969 4.775008 7.773893 4.281633 47 H 13.082133 11.137037 4.691917 11.499540 2.448972 48 H 10.396504 10.303269 6.323595 9.415096 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7647558547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249363695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 -0.000003292 -0.000002050 2 9 0.000000420 -0.000003469 -0.000000820 3 9 0.000000197 -0.000000130 -0.000000601 4 8 -0.000000197 0.000001351 0.000000617 5 7 -0.000000622 -0.000001867 0.000003152 6 7 0.000000352 0.000000203 -0.000001465 7 7 -0.000000851 -0.000000193 0.000003760 8 7 -0.000000940 -0.000002430 0.000005167 9 7 -0.000000393 0.000005110 0.000000482 10 6 0.000000062 -0.000000347 0.000000026 11 6 0.000000442 -0.000000646 -0.000001957 12 6 -0.000000161 -0.000001959 0.000001333 13 6 0.000000103 -0.000000261 -0.000000112 14 6 0.000000682 0.000001028 -0.000003153 15 6 0.000000456 -0.000001075 -0.000001703 16 6 0.000000127 -0.000001865 -0.000000619 17 6 -0.000000146 0.000001356 0.000000031 18 6 0.000000317 -0.000000624 -0.000001316 19 6 0.000000288 -0.000001826 -0.000000801 20 6 -0.000000112 0.000001412 -0.000000018 21 6 -0.000000833 -0.000002801 0.000003662 22 6 0.000000501 -0.000002503 -0.000001620 23 6 0.000000114 -0.000000185 -0.000000436 24 6 0.000000224 0.000000593 -0.000000964 25 6 -0.000001285 -0.000000543 0.000005338 26 6 0.000000249 -0.000000110 -0.000000988 27 6 -0.000000020 0.000002471 -0.000000547 28 6 0.000000093 0.000001064 -0.000000705 29 6 -0.000000099 0.000003640 -0.000000113 30 6 -0.000000066 0.000002952 -0.000000241 31 6 -0.000000426 0.000004063 0.000000257 32 1 0.000000669 -0.000001875 -0.000002419 33 1 -0.000000275 -0.000001639 0.000001667 34 1 0.000000002 -0.000003245 0.000000785 35 1 0.000000478 0.000002232 -0.000002629 36 1 0.000000682 0.000001326 -0.000003257 37 1 0.000001003 0.000000732 -0.000004503 38 1 -0.000000550 0.000001480 0.000001920 39 1 -0.000000233 0.000002591 0.000000427 40 1 0.000000449 -0.000003088 -0.000001096 41 1 -0.000000189 0.000002699 0.000000175 42 1 -0.000000426 -0.000004332 0.000003062 43 1 0.000000585 -0.000003404 -0.000001697 44 1 -0.000001468 0.000000375 0.000006271 45 1 0.000000401 -0.000001544 -0.000001338 46 1 -0.000000070 0.000002988 -0.000000493 47 1 0.000000118 0.000000509 -0.000000662 48 1 -0.000000352 0.000005078 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000038 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 19 20 62 DE= 1.36D-11 DEPred=-2.41D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00115 0.00254 0.00340 0.00395 0.00637 Eigenvalues --- 0.00783 0.00991 0.01373 0.01477 0.01592 Eigenvalues --- 0.01726 0.01866 0.01948 0.02104 0.02123 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02233 Eigenvalues --- 0.02236 0.02245 0.02258 0.02280 0.02284 Eigenvalues --- 0.02300 0.02316 0.02321 0.02334 0.02479 Eigenvalues --- 0.02505 0.02538 0.02774 0.03206 0.04026 Eigenvalues --- 0.04938 0.04968 0.05168 0.05538 0.05670 Eigenvalues --- 0.05750 0.05868 0.05958 0.06324 0.06534 Eigenvalues --- 0.07727 0.08168 0.08516 0.09277 0.12306 Eigenvalues --- 0.15010 0.15313 0.15535 0.15905 0.15991 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16030 0.16065 0.16084 0.16696 0.17231 Eigenvalues --- 0.17817 0.19563 0.20146 0.21940 0.22057 Eigenvalues --- 0.22584 0.22950 0.23160 0.23894 0.24031 Eigenvalues --- 0.24224 0.24535 0.24739 0.24997 0.25049 Eigenvalues --- 0.25194 0.25885 0.26381 0.26983 0.27868 Eigenvalues --- 0.28777 0.29423 0.29960 0.30573 0.31731 Eigenvalues --- 0.33252 0.33974 0.34214 0.34879 0.34974 Eigenvalues --- 0.35042 0.35082 0.35335 0.35606 0.35778 Eigenvalues --- 0.35938 0.35947 0.35974 0.36026 0.36074 Eigenvalues --- 0.36161 0.36377 0.36525 0.36600 0.36821 Eigenvalues --- 0.37325 0.41466 0.42360 0.43003 0.43408 Eigenvalues --- 0.43685 0.44592 0.45955 0.46228 0.47066 Eigenvalues --- 0.47248 0.47479 0.48114 0.48352 0.48380 Eigenvalues --- 0.48668 0.49983 0.50394 0.50946 0.52840 Eigenvalues --- 0.53451 0.53895 0.56009 0.57274 0.60984 Eigenvalues --- 0.64375 0.65941 1.28120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.25235661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15081466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95411 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00001 -0.00001 3.13731 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 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0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00001 -0.00001 3.14008 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.010686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568483 2.601298 2 9 0 -3.556829 -0.948602 1.732533 3 9 0 -6.924177 -0.956225 -1.508411 4 8 0 -0.782460 0.317839 -1.213077 5 7 0 -2.185490 1.986132 0.811748 6 7 0 1.563804 -1.043269 0.235933 7 7 0 -1.977140 2.728107 -0.296828 8 7 0 -3.799952 3.456482 0.806292 9 7 0 8.661229 0.770537 -1.745166 10 6 0 -1.503143 -0.183688 -0.114886 11 6 0 -0.863795 -1.545518 0.272739 12 6 0 -1.377422 0.813514 1.056448 13 6 0 -2.968397 -0.395098 -0.486707 14 6 0 -0.773894 -2.473160 -0.935624 15 6 0 0.492085 -1.363927 0.888207 16 6 0 -3.929418 -0.769876 0.444918 17 6 0 -3.407406 -0.218037 -1.795943 18 6 0 2.656640 -0.934470 1.064377 19 6 0 -5.260753 -0.964984 0.137164 20 6 0 -4.734540 -0.403562 -2.158095 21 6 0 -3.281031 2.423686 1.445385 22 6 0 2.397079 -1.182620 2.384955 23 6 0 -5.637967 -0.774179 -1.179981 24 6 0 3.953433 -0.572928 0.482738 25 6 0 -2.970345 3.596936 -0.251991 26 6 0 5.120804 -0.537444 1.252835 27 6 0 4.031214 -0.254586 -0.876954 28 6 0 6.331901 -0.191573 0.686072 29 6 0 5.237709 0.091945 -1.455160 30 6 0 6.396797 0.125731 -0.674831 31 6 0 7.646025 0.481643 -1.265298 32 1 0 -1.518446 -1.986329 1.025287 33 1 0 -0.334393 1.113616 1.139798 34 1 0 -1.701148 0.378230 1.996724 35 1 0 -0.098832 -2.050082 -1.675076 36 1 0 -1.754774 -2.608279 -1.388270 37 1 0 -0.394661 -3.447303 -0.632334 38 1 0 -1.022485 1.254993 -1.303320 39 1 0 -2.679156 0.066344 -2.540520 40 1 0 -5.972092 -1.251176 0.896152 41 1 0 -5.068077 -0.265332 -3.175521 42 1 0 -3.649157 1.970941 2.350759 43 1 0 3.071651 -1.160861 3.223308 44 1 0 -3.091730 4.355828 -1.006539 45 1 0 5.088281 -0.787024 2.303807 46 1 0 3.129363 -0.282412 -1.469836 47 1 0 7.228771 -0.167879 1.287720 48 1 0 5.289302 0.337218 -2.506051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521022 4.240002 6.279423 0.000000 5 N 4.941996 3.367652 6.041171 2.975165 0.000000 6 N 2.557707 5.335696 8.665803 3.075256 4.854486 7 N 5.853870 4.486860 6.286128 2.841859 1.350140 8 N 7.008955 4.507970 5.881378 4.799394 2.183677 9 N 9.329281 12.819157 15.682558 9.469494 11.210120 10 C 3.787842 2.866300 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344130 2.384610 3.809194 12 C 3.544507 2.883047 6.362151 2.398002 1.444952 13 C 4.969819 2.361704 4.123946 2.411268 2.822975 14 C 3.954004 4.145849 6.360436 2.804770 4.993115 15 C 1.743645 4.156812 7.804546 2.977952 4.289307 16 C 5.209066 1.352301 3.580335 3.719598 3.281985 17 C 6.196672 3.606410 3.604895 2.741759 3.626498 18 C 2.533756 6.249306 9.920270 4.310740 5.660385 19 C 6.519254 2.334273 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585658 21 C 5.786140 3.395710 5.781109 4.212466 1.339089 22 C 1.710648 5.994116 10.104224 5.030574 5.789292 23 C 7.460992 3.583894 1.339904 4.976902 4.848288 24 C 3.971890 7.622804 11.064989 5.108614 6.659085 25 C 6.973075 4.994418 6.159760 4.057463 2.083801 26 C 4.693867 8.700601 12.364522 6.454514 7.742411 27 C 4.962486 8.054158 10.995982 4.859229 6.820552 28 C 6.064791 9.972721 13.458233 7.381084 8.792278 29 C 6.276920 9.412121 12.207086 6.029267 7.989411 30 C 6.749111 10.296808 13.390811 7.201968 8.906551 31 C 8.172086 11.684884 14.642996 8.430238 10.160526 32 H 2.789242 2.394176 6.058273 3.295624 4.033732 33 H 3.239430 3.871456 7.397466 2.523895 2.072549 34 H 3.183862 2.296483 6.430145 3.339230 2.055263 35 H 4.385285 4.978232 6.914451 2.507557 5.179716 36 H 4.821286 3.967535 5.428299 3.088407 5.112162 37 H 3.909514 4.672837 7.043263 3.829353 5.900394 38 H 5.132321 4.527155 6.305673 0.971603 2.522034 39 H 6.390085 4.478773 4.486769 2.328693 3.894482 40 H 6.937032 2.573826 2.602957 5.817468 4.982533 41 H 8.298029 5.180707 2.588764 4.749504 5.410795 42 H 5.647615 2.985709 5.846986 4.863293 2.123936 43 H 2.442976 6.797368 11.061086 6.059888 6.584582 44 H 7.926633 5.987972 6.569431 4.656257 3.121361 45 H 4.423413 8.665471 12.603999 6.932157 7.926184 46 H 4.890309 7.443396 10.076169 3.965928 6.212856 47 H 6.762500 10.822964 14.448037 8.406529 9.669262 48 H 7.097242 9.893076 12.322229 6.207934 8.342614 6 7 8 9 10 6 N 0.000000 7 N 5.200519 0.000000 8 N 7.024453 2.251677 0.000000 9 N 7.588682 10.913508 13.000203 0.000000 10 C 3.204390 2.955727 4.401674 10.338415 0.000000 11 C 2.479284 4.452843 5.824577 10.008104 1.553577 12 C 3.573751 2.420059 3.593955 10.422351 1.543451 13 C 4.634996 3.282233 4.147047 11.755451 1.526406 14 C 2.980264 5.376713 6.881276 10.009920 2.539114 15 C 1.294938 4.924035 6.454815 8.844519 2.525885 16 C 5.503990 4.073998 4.243755 12.872207 2.558086 17 C 5.433458 3.601773 4.519714 12.109163 2.540345 18 C 1.375662 6.061293 7.812467 6.845121 4.388408 19 C 6.825721 4.960784 4.704363 14.155451 3.846243 20 C 6.768289 4.568908 4.955905 13.453462 3.829488 21 C 6.079061 2.197296 1.320751 12.471171 3.520473 22 C 2.309125 6.451320 7.900419 7.753213 4.739071 23 C 7.344572 5.142724 5.022158 14.393491 4.310438 24 C 2.447950 6.832002 8.743901 5.378829 5.502988 25 C 6.506003 1.320352 1.352012 12.062820 4.057659 26 C 3.733925 7.965305 9.784208 4.820108 6.772922 27 C 2.819335 6.733002 8.827938 4.820966 5.587027 28 C 4.864438 8.861760 10.769271 3.501763 7.875882 29 C 4.200724 7.768212 9.905230 3.502154 6.878327 30 C 5.055083 8.777133 10.828726 2.586319 7.925801 31 C 6.447671 9.929242 12.006313 1.159471 9.245182 32 H 3.318540 4.917753 5.905711 10.904197 2.133013 33 H 3.012022 2.714607 4.196468 9.453145 2.150164 34 H 3.972525 3.295220 3.911232 11.024269 2.194050 35 H 2.725801 5.315891 7.083623 9.203232 2.808863 36 H 4.012513 5.451394 6.766105 10.956135 2.750176 37 H 3.220070 6.383767 7.831213 10.051752 3.485350 38 H 3.786845 2.023476 4.124481 9.705887 1.926969 39 H 5.190630 3.551332 4.893912 11.390031 2.707254 40 H 7.567618 5.763465 5.185394 15.006597 4.704597 41 H 7.498337 5.177010 5.595970 13.842427 4.699246 42 H 6.382233 3.221592 2.148243 13.029320 3.914997 43 H 3.348409 7.280503 8.624428 7.723951 5.746925 44 H 7.236572 2.096538 2.144005 12.309830 4.891406 45 H 4.094350 8.309009 9.962459 5.620155 7.047054 46 H 2.437115 6.042810 8.196066 5.637912 4.827603 47 H 5.827900 9.779894 11.618971 3.482953 8.843861 48 H 4.827375 7.962298 10.164446 3.483763 7.219856 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874824 3.847591 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842447 4.483201 17 C 3.537175 3.649804 1.392184 3.572270 4.870704 18 C 3.659717 4.396495 5.859849 4.258655 2.213768 19 C 4.437188 4.369028 2.443129 4.853594 5.815356 20 C 4.711229 4.804665 2.431639 4.632967 6.125346 21 C 4.792986 2.523422 3.431657 5.994502 5.375209 22 C 3.902108 4.471726 6.136364 4.769362 2.429430 23 C 5.049562 5.067014 2.784050 5.158047 6.496364 24 C 4.918914 5.537994 6.991651 5.288691 3.573655 25 C 5.581910 3.463647 3.998929 6.491365 6.156187 26 C 6.147538 6.640074 8.275351 6.579044 4.716043 27 C 5.191282 5.842278 7.011889 5.292880 4.107537 28 C 7.333625 7.783382 9.376161 7.637269 5.959759 29 C 6.549448 7.112579 8.277396 6.556604 5.489251 30 C 7.510470 7.994301 9.381552 7.631583 6.287113 31 C 8.882116 9.323263 10.678991 8.929423 7.695620 32 H 1.090509 2.803566 2.630685 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167194 2.623850 34 H 2.715528 1.085537 2.893335 4.193912 3.012340 35 H 2.152612 4.158869 3.519317 1.086965 2.718531 36 H 2.163852 4.222287 2.680273 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426806 2.678849 3.754480 3.735700 39 H 3.715920 3.897557 2.124791 3.557358 4.884528 40 H 5.154607 5.039805 3.415750 5.645344 6.465165 41 H 5.586176 5.717902 3.413973 5.322748 6.973966 42 H 4.943873 2.859310 3.756699 6.230367 5.514552 43 H 4.933716 5.328010 7.129712 5.814385 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334648 6.776647 8.535259 6.906669 4.843734 46 H 4.536223 5.281503 6.177534 4.507791 3.699362 47 H 8.271499 8.665055 10.352896 8.619759 6.853691 48 H 7.009063 7.573867 8.532504 6.864897 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617173 6.742949 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408838 4.183405 6.832153 4.136886 4.805319 22 C 6.630132 7.218197 1.368531 7.983879 8.491538 23 C 2.357850 2.379938 8.594378 1.383318 1.382116 24 C 7.885401 7.713643 1.466522 9.228995 9.082046 25 C 4.524880 4.138699 7.343666 5.119426 4.769654 26 C 9.089184 9.062419 2.503048 10.450083 10.429773 27 C 8.086069 7.495261 2.473956 9.374100 8.860133 28 C 10.280430 10.050632 3.768628 11.631384 11.428051 29 C 9.401555 8.657380 3.750135 10.671002 10.009265 30 C 10.425289 9.874080 4.258831 11.736587 11.242192 31 C 11.767838 11.088259 5.685660 13.063099 12.444238 32 H 2.762132 3.828102 4.305726 3.979545 4.793989 33 H 4.117596 4.453682 3.625828 5.440117 5.704316 34 H 2.948124 4.201330 4.645726 4.234735 5.203382 35 H 4.561434 3.783868 4.042501 5.577372 4.943088 36 H 3.386646 2.934390 5.317677 4.161641 3.785817 37 H 4.563287 4.567141 4.301580 5.516601 5.516054 38 H 3.950529 2.846110 4.892412 4.996619 4.154611 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859063 8.636180 1.078875 3.402706 41 H 3.828666 2.159467 8.837179 3.391242 1.079588 42 H 3.350052 4.695232 7.061109 4.014586 5.210190 43 H 7.542366 8.249848 2.210084 8.887723 9.511552 44 H 5.392706 4.652209 8.082060 5.858648 5.164949 45 H 9.207315 9.450312 2.733278 10.574901 10.795528 46 H 7.330095 6.545215 2.659114 8.569855 7.894894 47 H 11.206154 11.074284 4.641328 12.567712 12.451907 48 H 9.742621 8.743300 4.614765 10.953811 10.057198 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761726 8.799861 0.000000 24 C 7.889477 2.532270 9.736534 0.000000 25 C 2.086654 7.655513 5.204230 8.115805 0.000000 26 C 8.910454 3.019375 11.032941 1.398951 9.210010 27 C 8.126212 3.764531 9.687872 1.398626 8.015399 28 C 9.991226 4.399001 12.128451 2.417414 10.087842 29 C 9.296188 4.943701 10.913579 2.418030 9.005816 30 C 10.170362 5.203058 12.078930 2.792511 9.998570 31 C 11.424530 6.606478 13.343493 4.219359 11.110318 32 H 4.767749 4.222082 4.827315 5.677457 5.908663 33 H 3.239188 3.779425 6.088764 4.654204 3.879716 34 H 2.642706 4.402549 5.188261 5.930526 4.126457 35 H 6.314924 4.844163 5.705704 4.822758 6.493040 36 H 5.973251 5.788576 4.299592 6.342472 6.424440 37 H 6.864150 4.693254 5.910818 5.330228 7.510000 38 H 3.744630 5.589163 5.043354 5.593841 3.222445 39 H 4.669770 7.182504 3.363348 7.317102 4.217491 40 H 4.587818 8.500838 2.156269 9.957257 5.816605 41 H 5.637120 9.353548 2.136792 9.739872 5.278695 42 H 1.077124 6.819316 4.894606 8.231654 3.143079 43 H 7.507767 1.076271 9.767084 2.938355 8.439198 44 H 3.127449 8.503155 5.729779 8.726104 1.077030 45 H 9.005051 2.721333 11.277826 2.156388 9.523270 46 H 7.544179 4.025672 8.785894 2.139168 7.330684 47 H 10.825757 5.057556 13.115262 3.397043 10.980278 48 H 9.665288 5.881904 11.063402 3.397907 9.161240 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116876 8.060035 7.491159 8.366735 33 H 5.700697 4.999779 6.808000 6.231047 7.041145 34 H 6.923211 6.443481 8.159189 7.755333 8.530983 35 H 6.172952 4.573629 7.098127 5.754590 6.922994 36 H 7.650972 6.267294 8.691242 7.496033 8.627394 37 H 6.514713 5.462751 7.588452 6.702754 7.674130 38 H 6.891063 5.291549 7.754820 6.369126 7.531001 39 H 8.694450 6.920947 9.574788 7.990958 9.265918 40 H 11.121554 10.207998 12.351321 11.532227 12.544053 41 H 11.112950 9.385127 12.036480 10.454497 11.740941 42 H 9.187471 8.623177 10.347423 9.848452 10.652707 43 H 2.910402 4.307464 4.243385 5.305600 5.282746 44 H 9.823165 8.485813 10.599462 9.368111 10.394031 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358885 3.320355 0.000000 34 H 9.900562 2.562852 1.772888 0.000000 35 H 8.158453 3.051447 4.241225 4.684681 0.000000 36 H 9.896351 2.503583 4.718169 4.514454 1.770872 37 H 8.971616 2.478919 4.893472 4.822194 1.768347 38 H 8.703021 4.021760 2.542102 3.481320 3.451790 39 H 10.411917 4.275008 4.487698 4.651920 3.447654 40 H 13.897037 4.515760 6.118435 4.701827 6.461010 41 H 12.878482 5.762682 6.552193 6.205039 5.489086 42 H 11.953033 4.685807 3.631678 2.541024 6.706770 43 H 6.615912 5.155743 4.595150 5.162647 5.902275 44 H 11.418215 6.842988 4.766718 5.174417 7.102116 45 H 4.570566 6.835334 5.862828 6.895540 6.658301 46 H 4.585395 5.543564 4.555952 5.982251 3.686194 47 H 2.667185 8.938089 7.672390 8.974652 8.124938 48 H 2.667297 8.013404 6.746922 8.315230 5.951614 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791239 0.000000 39 H 3.055449 4.604976 2.384975 0.000000 40 H 4.984584 6.186031 5.968012 4.938624 0.000000 41 H 4.434145 6.199480 4.709919 2.494029 4.285751 42 H 6.207920 6.989130 4.556783 5.337883 4.230123 43 H 6.830524 5.666490 6.564196 8.234047 9.338795 44 H 7.101545 8.264566 3.739656 4.574165 6.584467 45 H 7.985976 6.764663 7.383946 9.193956 11.159246 46 H 5.410278 4.810062 4.430484 5.916662 9.453724 47 H 9.686102 8.518095 8.764775 10.624373 13.251024 48 H 7.716502 7.081020 6.490572 7.973135 11.870845 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392409 7.465841 0.000000 44 H 5.474080 4.155702 9.290464 0.000000 45 H 11.551918 9.162499 2.247673 10.213711 0.000000 46 H 8.373033 8.100795 4.774999 7.773667 4.281633 47 H 13.082144 11.137051 4.691925 11.499577 2.448973 48 H 10.396468 10.303091 6.323588 9.414852 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7663785248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7265590293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003299 -0.000002079 2 9 0.000000323 -0.000003461 -0.000000933 3 9 0.000000143 -0.000000140 -0.000000606 4 8 -0.000000262 0.000001376 0.000000609 5 7 -0.000000523 -0.000001831 0.000002789 6 7 0.000000376 0.000000257 -0.000001311 7 7 -0.000001006 -0.000000249 0.000004115 8 7 -0.000001094 -0.000002098 0.000005104 9 7 -0.000000423 0.000005092 0.000000471 10 6 0.000000057 -0.000000341 -0.000000037 11 6 0.000000447 -0.000000543 -0.000001712 12 6 -0.000000140 -0.000001724 0.000001438 13 6 -0.000000013 -0.000000262 -0.000000312 14 6 0.000000695 0.000000954 -0.000003206 15 6 0.000000531 -0.000001063 -0.000001799 16 6 0.000000267 -0.000001867 -0.000000444 17 6 -0.000000052 0.000001380 0.000000207 18 6 0.000000296 -0.000000664 -0.000001335 19 6 0.000000366 -0.000001847 -0.000000669 20 6 -0.000000066 0.000001433 -0.000000029 21 6 -0.000000526 -0.000003136 0.000003643 22 6 0.000000557 -0.000002481 -0.000001700 23 6 0.000000096 -0.000000163 -0.000000605 24 6 0.000000194 0.000000568 -0.000000908 25 6 -0.000001211 -0.000000696 0.000005269 26 6 0.000000251 -0.000000065 -0.000001028 27 6 -0.000000040 0.000002458 -0.000000658 28 6 0.000000036 0.000001014 -0.000000418 29 6 -0.000000292 0.000003582 -0.000000151 30 6 -0.000000163 0.000002939 -0.000000283 31 6 -0.000000139 0.000004138 0.000000167 32 1 0.000000748 -0.000001876 -0.000002481 33 1 -0.000000295 -0.000001666 0.000001747 34 1 -0.000000048 -0.000003330 0.000000700 35 1 0.000000496 0.000002239 -0.000002665 36 1 0.000000684 0.000001336 -0.000003251 37 1 0.000000998 0.000000732 -0.000004512 38 1 -0.000000561 0.000001416 0.000001928 39 1 -0.000000245 0.000002602 0.000000452 40 1 0.000000414 -0.000003113 -0.000001075 41 1 -0.000000222 0.000002705 0.000000175 42 1 -0.000000529 -0.000004341 0.000003135 43 1 0.000000591 -0.000003387 -0.000001682 44 1 -0.000001467 0.000000377 0.000006293 45 1 0.000000412 -0.000001505 -0.000001347 46 1 -0.000000045 0.000002957 -0.000000470 47 1 0.000000140 0.000000543 -0.000000670 48 1 -0.000000325 0.000005050 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001869 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 0.000000048 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 19 20 63 DE= -2.96D-11 DEPred=-3.01D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00243 0.00340 0.00357 0.00631 Eigenvalues --- 0.00801 0.00991 0.01385 0.01475 0.01592 Eigenvalues --- 0.01728 0.01866 0.01947 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02195 0.02224 0.02234 Eigenvalues --- 0.02235 0.02245 0.02258 0.02279 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02477 Eigenvalues --- 0.02512 0.02539 0.02772 0.03209 0.04046 Eigenvalues --- 0.04941 0.04968 0.05186 0.05530 0.05672 Eigenvalues --- 0.05752 0.05865 0.05956 0.06303 0.06591 Eigenvalues --- 0.07722 0.08193 0.08509 0.09318 0.12304 Eigenvalues --- 0.15129 0.15307 0.15541 0.15893 0.15993 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16029 0.16064 0.16087 0.16699 0.17261 Eigenvalues --- 0.17869 0.19591 0.20231 0.21912 0.22058 Eigenvalues --- 0.22593 0.23038 0.23150 0.23956 0.24053 Eigenvalues --- 0.24207 0.24523 0.24743 0.25000 0.25047 Eigenvalues --- 0.25182 0.25885 0.26419 0.27042 0.27913 Eigenvalues --- 0.28829 0.29390 0.29994 0.30537 0.31897 Eigenvalues --- 0.33262 0.33986 0.34244 0.34812 0.34974 Eigenvalues --- 0.35037 0.35073 0.35347 0.35575 0.35775 Eigenvalues --- 0.35932 0.35939 0.35975 0.36026 0.36076 Eigenvalues --- 0.36161 0.36376 0.36526 0.36586 0.36826 Eigenvalues --- 0.37268 0.41443 0.42358 0.43004 0.43345 Eigenvalues --- 0.43658 0.44661 0.46039 0.46348 0.47040 Eigenvalues --- 0.47261 0.47480 0.48115 0.48332 0.48357 Eigenvalues --- 0.48660 0.49983 0.50388 0.50841 0.52811 Eigenvalues --- 0.53457 0.53866 0.56014 0.57264 0.61122 Eigenvalues --- 0.64522 0.65982 1.28131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.40433595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55956 0.44044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.667051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568465 2.601295 2 9 0 -3.556834 -0.948622 1.732525 3 9 0 -6.924173 -0.956228 -1.508428 4 8 0 -0.782462 0.317858 -1.213068 5 7 0 -2.185507 1.986128 0.811765 6 7 0 1.563809 -1.043263 0.235929 7 7 0 -1.977162 2.728110 -0.296807 8 7 0 -3.799970 3.456477 0.806324 9 7 0 8.661246 0.770493 -1.745176 10 6 0 -1.503145 -0.183681 -0.114883 11 6 0 -0.863791 -1.545510 0.272734 12 6 0 -1.377433 0.813513 1.056459 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773887 -2.473145 -0.935635 15 6 0 0.492088 -1.363918 0.888202 16 6 0 -3.929419 -0.769885 0.444910 17 6 0 -3.407404 -0.218024 -1.795944 18 6 0 2.656643 -0.934461 1.064373 19 6 0 -5.260753 -0.964995 0.137151 20 6 0 -4.734536 -0.403551 -2.158102 21 6 0 -3.281046 2.423678 1.445409 22 6 0 2.397079 -1.182603 2.384952 23 6 0 -5.637965 -0.774180 -1.179994 24 6 0 3.953438 -0.572927 0.482734 25 6 0 -2.970368 3.596937 -0.251961 26 6 0 5.120800 -0.537396 1.252843 27 6 0 4.031232 -0.254642 -0.876971 28 6 0 6.331900 -0.191536 0.686079 29 6 0 5.237730 0.091877 -1.455178 30 6 0 6.396808 0.125709 -0.674837 31 6 0 7.646040 0.481608 -1.265305 32 1 0 -1.518439 -1.986329 1.025279 33 1 0 -0.334407 1.113619 1.139818 34 1 0 -1.701162 0.378219 1.996730 35 1 0 -0.098827 -2.050059 -1.675085 36 1 0 -1.754767 -2.608265 -1.388281 37 1 0 -0.394649 -3.447287 -0.632351 38 1 0 -1.022494 1.255010 -1.303306 39 1 0 -2.679153 0.066367 -2.540517 40 1 0 -5.972093 -1.251197 0.896135 41 1 0 -5.068071 -0.265312 -3.175527 42 1 0 -3.649168 1.970927 2.350781 43 1 0 3.071651 -1.160843 3.223306 44 1 0 -3.091755 4.355833 -1.006505 45 1 0 5.088269 -0.786927 2.303826 46 1 0 3.129389 -0.282503 -1.469863 47 1 0 7.228763 -0.167805 1.287736 48 1 0 5.289332 0.337105 -2.506079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941982 3.367654 6.041168 2.975165 0.000000 6 N 2.557707 5.335704 8.665805 3.075260 4.854500 7 N 5.853857 4.486859 6.286119 2.841858 1.350139 8 N 7.008941 4.507977 5.881384 4.799399 2.183677 9 N 9.329282 12.819174 15.682566 9.469511 11.210163 10 C 3.787835 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544495 2.883049 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145846 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804548 2.977949 4.289308 16 C 5.209066 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249314 9.920273 4.310741 5.660395 19 C 6.519255 2.334272 2.339866 4.850144 4.315249 20 C 7.350512 4.101348 2.349901 4.127034 4.585654 21 C 5.786126 3.395718 5.781115 4.212469 1.339089 22 C 1.710648 5.994121 10.104227 5.030568 5.789290 23 C 7.460993 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622815 11.064993 5.108619 6.659105 25 C 6.973061 4.994420 6.159756 4.057464 2.083801 26 C 4.693866 8.700605 12.364522 6.454508 7.742406 27 C 4.962487 8.054180 10.995992 4.859255 6.820610 28 C 6.064791 9.972727 13.458235 7.381083 8.792283 29 C 6.276921 9.412143 12.207097 6.029294 7.989471 30 C 6.749111 10.296823 13.390818 7.201981 8.906586 31 C 8.172086 11.684901 14.643004 8.430254 10.160566 32 H 2.789242 2.394177 6.058278 3.295624 4.033731 33 H 3.239412 3.871457 7.397465 2.523898 2.072550 34 H 3.183854 2.296481 6.430141 3.339230 2.055263 35 H 4.385289 4.978230 6.914447 2.507558 5.179716 36 H 4.821289 3.967529 5.428298 3.088410 5.112161 37 H 3.909523 4.672834 7.043264 3.829354 5.900394 38 H 5.132310 4.527156 6.305669 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937035 2.573825 2.602957 5.817468 4.982532 41 H 8.298027 5.180707 2.588764 4.749503 5.410791 42 H 5.647603 2.985721 5.846998 4.863297 2.123937 43 H 2.442976 6.797373 11.061088 6.059881 6.584578 44 H 7.926619 5.987973 6.569425 4.656259 3.121360 45 H 4.423412 8.665467 12.603995 6.932140 7.926152 46 H 4.890311 7.443424 10.076184 3.965974 6.212940 47 H 6.762499 10.822967 14.448036 8.406522 9.669253 48 H 7.097244 9.893104 12.322245 6.207973 8.342696 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588682 10.913558 13.000253 0.000000 10 C 3.204397 2.955725 4.401678 10.338431 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573764 2.420059 3.593955 10.422384 1.543450 13 C 4.635000 3.282228 4.147053 11.755465 1.526407 14 C 2.980260 5.376711 6.881280 10.009909 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073993 4.243761 12.872222 2.558087 17 C 5.433460 3.601765 4.519719 12.109173 2.540345 18 C 1.375662 6.061302 7.812476 6.845121 4.388412 19 C 6.825725 4.960778 4.704370 14.155463 3.846244 20 C 6.768291 4.568898 4.955910 13.453471 3.829488 21 C 6.079074 2.197296 1.320752 12.471214 3.520477 22 C 2.309125 6.451317 7.900415 7.753214 4.739069 23 C 7.344575 5.142716 5.022164 14.393501 4.310439 24 C 2.447950 6.832023 8.743921 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062873 4.057660 26 C 3.733926 7.965300 9.784198 4.820108 6.772920 27 C 2.819334 6.733066 8.828001 4.820966 5.587051 28 C 4.864440 8.861767 10.769274 3.501764 7.875884 29 C 4.200723 7.768281 9.905298 3.502154 6.878351 30 C 5.055084 8.777173 10.828765 2.586319 7.925815 31 C 6.447672 9.929288 12.006358 1.159471 9.245197 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012039 2.714611 4.196466 9.453184 2.150165 34 H 3.972539 3.295220 3.911232 11.024302 2.194048 35 H 2.725797 5.315890 7.083628 9.203223 2.808863 36 H 4.012509 5.451392 6.766110 10.956126 2.750176 37 H 3.220062 6.383766 7.831217 10.051730 3.485350 38 H 3.786854 2.023476 4.124484 9.705917 1.926968 39 H 5.190631 3.551323 4.893916 11.390040 2.707253 40 H 7.567623 5.763460 5.185400 15.006610 4.704598 41 H 7.498338 5.177000 5.595974 13.842433 4.699245 42 H 6.382246 3.221592 2.148243 13.029359 3.915002 43 H 3.348409 7.280499 8.624420 7.723952 5.746922 44 H 7.236584 2.096538 2.144005 12.309888 4.891406 45 H 4.094353 8.308976 9.962418 5.620155 7.047042 46 H 2.437113 6.042905 8.196158 5.637911 4.827640 47 H 5.827901 9.779885 11.618956 3.482953 8.843857 48 H 4.827374 7.962394 10.164542 3.483763 7.219888 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842445 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396504 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711231 4.804663 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431663 5.994505 5.375212 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158047 6.496366 24 C 4.918914 5.538011 6.991657 5.288687 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640072 8.275350 6.579050 4.716044 27 C 5.191282 5.842325 7.011908 5.292860 4.107537 28 C 7.333627 7.783388 9.376162 7.637271 5.959760 29 C 6.549448 7.112626 8.277415 6.556584 5.489251 30 C 7.510471 7.994329 9.381563 7.631575 6.287114 31 C 8.882117 9.323294 10.679003 8.929413 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557359 4.884527 40 H 5.154609 5.039804 3.415750 5.645341 6.465169 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756708 6.230373 5.514556 43 H 4.933716 5.328007 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334651 6.776624 8.535250 6.906686 4.843736 46 H 4.536223 5.281571 6.177562 4.507757 3.699362 47 H 8.271501 8.665050 10.352894 8.619767 6.853692 48 H 7.009063 7.573929 8.532531 6.864869 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183410 6.832162 4.136893 4.805324 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713646 1.466523 9.229002 9.082049 25 C 4.524881 4.138697 7.343675 5.119424 4.769650 26 C 9.089185 9.062415 2.503048 10.450084 10.429771 27 C 8.086087 7.495276 2.473957 9.374115 8.860144 28 C 10.280434 10.050632 3.768628 11.631388 11.428050 29 C 9.401573 8.657396 3.750135 10.671018 10.009278 30 C 10.425301 9.874089 4.258832 11.736597 11.242198 31 C 11.767851 11.088268 5.685660 13.063110 12.444246 32 H 2.762135 3.828106 4.305725 3.979549 4.793994 33 H 4.117596 4.453682 3.625839 5.440117 5.704316 34 H 2.948121 4.201326 4.645738 4.234731 5.203378 35 H 4.561432 3.783866 4.042500 5.577368 4.943085 36 H 3.386642 2.934392 5.317675 4.161636 3.785818 37 H 4.563286 4.567142 4.301576 5.516600 5.516056 38 H 3.950528 2.846106 4.892416 4.996617 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695240 7.061118 4.014599 5.210200 43 H 7.542368 8.249845 2.210084 8.887726 9.511551 44 H 5.392705 4.652205 8.082068 5.858644 5.164943 45 H 9.207310 9.450303 2.733279 10.574897 10.795521 46 H 7.330120 6.545239 2.659114 8.569875 7.894912 47 H 11.206154 11.074279 4.641329 12.567711 12.451904 48 H 9.742645 8.743322 4.614765 10.953832 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761732 8.799863 0.000000 24 C 7.889496 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204227 8.115826 0.000000 26 C 8.910446 3.019374 11.032941 1.398951 9.210002 27 C 8.126269 3.764532 9.687884 1.398626 8.015466 28 C 9.991229 4.399000 12.128453 2.417414 10.087846 29 C 9.296248 4.943702 10.913593 2.418030 9.005889 30 C 10.170397 5.203059 12.078938 2.792512 9.998612 31 C 11.424570 6.606479 13.343502 4.219359 11.110367 32 H 4.767752 4.222082 4.827321 5.677456 5.908663 33 H 3.239185 3.779420 6.088763 4.654225 3.879717 34 H 2.642705 4.402552 5.188257 5.930545 4.126456 35 H 6.314928 4.844165 5.705701 4.822754 6.493041 36 H 5.973255 5.788577 4.299590 6.342468 6.424441 37 H 6.864154 4.693257 5.910819 5.330218 7.510001 38 H 3.744633 5.589158 5.043351 5.593853 3.222446 39 H 4.669774 7.182500 3.363348 7.317104 4.217489 40 H 4.587825 8.500842 2.156269 9.957264 5.816604 41 H 5.637125 9.353546 2.136792 9.739874 5.278690 42 H 1.077124 6.819313 4.894618 8.231672 3.143079 43 H 7.507761 1.076271 9.767086 2.938355 8.439191 44 H 3.127448 8.503150 5.729774 8.726125 1.077030 45 H 9.005015 2.721331 11.277821 2.156389 9.523231 46 H 7.544262 4.025674 8.785912 2.139168 7.330782 47 H 10.825744 5.057555 13.115261 3.397043 10.980265 48 H 9.665372 5.881906 11.063420 3.397907 9.161342 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491157 8.366735 33 H 5.700694 4.999837 6.808007 6.231104 7.041179 34 H 6.923214 6.443524 8.159199 7.755377 8.531012 35 H 6.172959 4.573609 7.098131 5.754571 6.922987 36 H 7.650978 6.267277 8.691245 7.496016 8.627387 37 H 6.514722 5.462714 7.588454 6.702717 7.674112 38 H 6.891058 5.291592 7.754822 6.369171 7.531025 39 H 8.694445 6.920961 9.574786 7.990973 9.265925 40 H 11.121557 10.208013 12.351326 11.532243 12.544064 41 H 11.112947 9.385137 12.036478 10.454507 11.740946 42 H 9.187464 8.623229 10.347425 9.848508 10.652739 43 H 2.910399 4.307466 4.243383 5.305602 5.282746 44 H 9.823156 8.485882 10.599466 9.368188 10.394075 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358922 3.320351 0.000000 34 H 9.900593 2.562848 1.772888 0.000000 35 H 8.158445 3.051447 4.241230 4.684681 0.000000 36 H 9.896343 2.503583 4.718170 4.514450 1.770872 37 H 8.971595 2.478919 4.893473 4.822192 1.768347 38 H 8.703049 4.021760 2.542107 3.481320 3.451791 39 H 10.411926 4.275011 4.487698 4.651916 3.447653 40 H 13.897049 4.515764 6.118434 4.701824 6.461006 41 H 12.878488 5.762687 6.552193 6.205034 5.489083 42 H 11.953070 4.685812 3.631673 2.541023 6.706776 43 H 6.615913 5.155743 4.595143 5.162650 5.902277 44 H 11.418267 6.842988 4.766720 5.174416 7.102117 45 H 4.570566 6.835337 5.862798 6.895523 6.658318 46 H 4.585395 5.543560 4.556036 5.982310 3.686156 47 H 2.667186 8.938090 7.672383 8.974652 8.124948 48 H 2.667297 8.013400 6.746997 8.315286 5.951585 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055454 4.604978 2.384970 0.000000 40 H 4.984579 6.186029 5.968010 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207925 6.989136 4.556787 5.337890 4.230137 43 H 6.830525 5.666494 6.564190 8.234042 9.338800 44 H 7.101546 8.264566 3.739657 4.574161 6.584464 45 H 7.985991 6.764690 7.383923 9.193944 11.159244 46 H 5.410250 4.810003 4.430554 5.916686 9.453744 47 H 9.686110 8.518107 8.764767 10.624366 13.251026 48 H 7.716476 7.080969 6.490636 7.973158 11.870865 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392407 7.465835 0.000000 44 H 5.474072 4.155701 9.290457 0.000000 45 H 11.551910 9.162465 2.247666 10.213670 0.000000 46 H 8.373048 8.100870 4.775003 7.773769 4.281633 47 H 13.082139 11.137038 4.691922 11.499562 2.448973 48 H 10.396483 10.303167 6.323592 9.414962 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655409335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257214488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 3291 2985. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2852 1196. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003298 -0.000002102 2 9 0.000000378 -0.000003464 -0.000000942 3 9 0.000000056 -0.000000154 -0.000000636 4 8 -0.000000276 0.000001482 0.000000651 5 7 -0.000000580 -0.000001599 0.000002741 6 7 0.000000200 0.000000133 -0.000001367 7 7 -0.000001126 -0.000000396 0.000004379 8 7 -0.000001372 -0.000002083 0.000005137 9 7 -0.000000361 0.000005111 0.000000472 10 6 -0.000000090 -0.000000298 0.000000030 11 6 0.000000513 -0.000000620 -0.000001820 12 6 -0.000000287 -0.000001712 0.000001383 13 6 -0.000000062 -0.000000321 -0.000000263 14 6 0.000000669 0.000001013 -0.000003157 15 6 0.000000466 -0.000001063 -0.000001790 16 6 0.000000467 -0.000001799 -0.000000640 17 6 -0.000000004 0.000001340 0.000000291 18 6 0.000000408 -0.000000589 -0.000001326 19 6 0.000000290 -0.000001865 -0.000000657 20 6 0.000000007 0.000001454 -0.000000089 21 6 -0.000000287 -0.000003395 0.000003738 22 6 0.000000538 -0.000002496 -0.000001658 23 6 0.000000111 -0.000000172 -0.000000504 24 6 0.000000161 0.000000580 -0.000000957 25 6 -0.000000834 -0.000000646 0.000005004 26 6 0.000000309 -0.000000098 -0.000001004 27 6 0.000000012 0.000002493 -0.000000591 28 6 0.000000109 0.000001072 -0.000000752 29 6 -0.000000081 0.000003646 -0.000000085 30 6 -0.000000067 0.000002940 -0.000000221 31 6 -0.000000513 0.000004054 0.000000285 32 1 0.000000700 -0.000001862 -0.000002467 33 1 -0.000000343 -0.000001680 0.000001674 34 1 0.000000037 -0.000003237 0.000000742 35 1 0.000000482 0.000002228 -0.000002640 36 1 0.000000696 0.000001324 -0.000003260 37 1 0.000001007 0.000000720 -0.000004514 38 1 -0.000000486 0.000001369 0.000001902 39 1 -0.000000293 0.000002577 0.000000450 40 1 0.000000403 -0.000003104 -0.000001073 41 1 -0.000000220 0.000002698 0.000000165 42 1 -0.000000523 -0.000004320 0.000003135 43 1 0.000000613 -0.000003407 -0.000001657 44 1 -0.000001532 0.000000438 0.000006275 45 1 0.000000394 -0.000001562 -0.000001324 46 1 -0.000000072 0.000002997 -0.000000488 47 1 0.000000096 0.000000493 -0.000000675 48 1 -0.000000358 0.000005081 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000065 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 19 20 64 DE= 4.82D-11 DEPred=-1.67D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00083 0.00247 0.00339 0.00472 0.00636 Eigenvalues --- 0.00797 0.00997 0.01373 0.01494 0.01592 Eigenvalues --- 0.01738 0.01866 0.01947 0.02105 0.02123 Eigenvalues --- 0.02179 0.02188 0.02192 0.02225 0.02233 Eigenvalues --- 0.02237 0.02245 0.02258 0.02282 0.02284 Eigenvalues --- 0.02301 0.02316 0.02322 0.02334 0.02476 Eigenvalues --- 0.02515 0.02540 0.02789 0.03216 0.04035 Eigenvalues --- 0.04946 0.04969 0.05170 0.05542 0.05671 Eigenvalues --- 0.05753 0.05898 0.05984 0.06320 0.06553 Eigenvalues --- 0.07699 0.08211 0.08532 0.09296 0.12458 Eigenvalues --- 0.15050 0.15312 0.15579 0.15896 0.15992 Eigenvalues --- 0.15995 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16030 0.16065 0.16087 0.16797 0.17239 Eigenvalues --- 0.17819 0.19563 0.20361 0.21952 0.22055 Eigenvalues --- 0.22591 0.22992 0.23157 0.23909 0.24010 Eigenvalues --- 0.24243 0.24509 0.24740 0.25004 0.25054 Eigenvalues --- 0.25180 0.25891 0.26378 0.27009 0.27886 Eigenvalues --- 0.28829 0.29431 0.29983 0.30623 0.31782 Eigenvalues --- 0.33286 0.34038 0.34208 0.34925 0.34973 Eigenvalues --- 0.35045 0.35074 0.35365 0.35576 0.35786 Eigenvalues --- 0.35938 0.35957 0.35990 0.36028 0.36079 Eigenvalues --- 0.36177 0.36377 0.36527 0.36578 0.36847 Eigenvalues --- 0.37466 0.41528 0.42385 0.43003 0.43223 Eigenvalues --- 0.43811 0.44585 0.46001 0.46322 0.47064 Eigenvalues --- 0.47237 0.47482 0.48155 0.48302 0.48355 Eigenvalues --- 0.48676 0.49979 0.50419 0.51141 0.52937 Eigenvalues --- 0.53460 0.53901 0.56098 0.57270 0.60963 Eigenvalues --- 0.64506 0.66094 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.90379057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40927 0.59073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 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3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 -0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D105 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14008 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.826871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568462 2.601301 2 9 0 -3.556836 -0.948617 1.732526 3 9 0 -6.924170 -0.956232 -1.508432 4 8 0 -0.782459 0.317854 -1.213065 5 7 0 -2.185507 1.986131 0.811760 6 7 0 1.563808 -1.043262 0.235934 7 7 0 -1.977157 2.728110 -0.296813 8 7 0 -3.799972 3.456477 0.806308 9 7 0 8.661239 0.770499 -1.745182 10 6 0 -1.503145 -0.183681 -0.114879 11 6 0 -0.863791 -1.545510 0.272742 12 6 0 -1.377434 0.813516 1.056460 13 6 0 -2.968397 -0.395097 -0.486708 14 6 0 -0.773888 -2.473149 -0.935624 15 6 0 0.492088 -1.363916 0.888209 16 6 0 -3.929419 -0.769884 0.444910 17 6 0 -3.407401 -0.218029 -1.795944 18 6 0 2.656644 -0.934461 1.064377 19 6 0 -5.260753 -0.964995 0.137149 20 6 0 -4.734532 -0.403556 -2.158104 21 6 0 -3.281049 2.423681 1.445397 22 6 0 2.397082 -1.182602 2.384957 23 6 0 -5.637962 -0.774183 -1.179996 24 6 0 3.953438 -0.572927 0.482736 25 6 0 -2.970364 3.596936 -0.251974 26 6 0 5.120807 -0.537426 1.252835 27 6 0 4.031222 -0.254610 -0.876962 28 6 0 6.331906 -0.191565 0.686069 29 6 0 5.237719 0.091911 -1.455171 30 6 0 6.396805 0.125713 -0.674840 31 6 0 7.646034 0.481614 -1.265310 32 1 0 -1.518440 -1.986326 1.025289 33 1 0 -0.334408 1.113622 1.139819 34 1 0 -1.701166 0.378225 1.996731 35 1 0 -0.098829 -2.050065 -1.675076 36 1 0 -1.754768 -2.608271 -1.388268 37 1 0 -0.394649 -3.447290 -0.632336 38 1 0 -1.022490 1.255006 -1.303306 39 1 0 -2.679148 0.066361 -2.540516 40 1 0 -5.972094 -1.251195 0.896133 41 1 0 -5.068065 -0.265320 -3.175530 42 1 0 -3.649176 1.970931 2.350769 43 1 0 3.071655 -1.160840 3.223310 44 1 0 -3.091748 4.355831 -1.006519 45 1 0 5.088282 -0.786985 2.303812 46 1 0 3.129374 -0.282448 -1.469847 47 1 0 7.228774 -0.167859 1.287719 48 1 0 5.289315 0.337164 -2.506067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521013 4.240003 6.279422 0.000000 5 N 4.941988 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665804 3.075257 4.854499 7 N 5.853860 4.486861 6.286122 2.841857 1.350139 8 N 7.008948 4.507977 5.881381 4.799396 2.183677 9 N 9.329282 12.819173 15.682558 9.469503 11.210157 10 C 3.787837 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544499 2.883049 6.362150 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411268 2.822974 14 C 3.954007 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209070 1.352301 3.580335 3.719599 3.281985 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249317 9.920273 4.310739 5.660397 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786134 3.395717 5.781111 4.212467 1.339089 22 C 1.710648 5.994127 10.104229 5.030568 5.789295 23 C 7.460996 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622817 11.064991 5.108616 6.659105 25 C 6.973065 4.994422 6.159757 4.057462 2.083801 26 C 4.693867 8.700613 12.364524 6.454512 7.742422 27 C 4.962486 8.054173 10.995983 4.859240 6.820588 28 C 6.064792 9.972733 13.458235 7.381084 8.792296 29 C 6.276921 9.412136 12.207087 6.029280 7.989451 30 C 6.749111 10.296823 13.390812 7.201975 8.906582 31 C 8.172086 11.684900 14.642997 8.430246 10.160561 32 H 2.789242 2.394177 6.058280 3.295624 4.033731 33 H 3.239415 3.871456 7.397465 2.523898 2.072549 34 H 3.183861 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978228 6.914443 2.507558 5.179716 36 H 4.821288 3.967526 5.428295 3.088412 5.112161 37 H 3.909520 4.672833 7.043263 3.829354 5.900394 38 H 5.132311 4.527156 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328691 3.894477 40 H 6.937040 2.573825 2.602958 5.817468 4.982533 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647613 2.985718 5.846991 4.863295 2.123937 43 H 2.442976 6.797379 11.061092 6.059881 6.584584 44 H 7.926623 5.987975 6.569427 4.656257 3.121360 45 H 4.423414 8.665481 12.604001 6.932150 7.926184 46 H 4.890309 7.443412 10.076170 3.965947 6.212901 47 H 6.762501 10.822976 14.448038 8.406527 9.669275 48 H 7.097243 9.893093 12.322230 6.207952 8.342663 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588681 10.913546 13.000245 0.000000 10 C 3.204395 2.955726 4.401676 10.338426 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573764 2.420059 3.593955 10.422381 1.543450 13 C 4.634999 3.282230 4.147051 11.755459 1.526406 14 C 2.980260 5.376712 6.881278 10.009908 2.539114 15 C 1.294938 4.924035 6.454818 8.844518 2.525885 16 C 5.503994 4.073996 4.243760 12.872217 2.558087 17 C 5.433457 3.601767 4.519715 12.109164 2.540344 18 C 1.375662 6.061301 7.812479 6.845121 4.388412 19 C 6.825725 4.960781 4.704368 14.155458 3.846244 20 C 6.768288 4.568901 4.955906 13.453461 3.829487 21 C 6.079074 2.197296 1.320752 12.471210 3.520475 22 C 2.309125 6.451319 7.900422 7.753214 4.739071 23 C 7.344573 5.142719 5.022161 14.393493 4.310438 24 C 2.447949 6.832020 8.743921 5.378830 5.502995 25 C 6.506013 1.320352 1.352012 12.062861 4.057659 26 C 3.733925 7.965314 9.784219 4.820108 6.772925 27 C 2.819334 6.733039 8.827977 4.820966 5.587040 28 C 4.864438 8.861776 10.769290 3.501764 7.875887 29 C 4.200723 7.768254 9.905274 3.502154 6.878341 30 C 5.055083 8.777164 10.828760 2.586319 7.925811 31 C 6.447671 9.929277 12.006351 1.159471 9.245193 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012039 2.714610 4.196467 9.453182 2.150165 34 H 3.972541 3.295220 3.911232 11.024302 2.194048 35 H 2.725798 5.315890 7.083625 9.203222 2.808862 36 H 4.012510 5.451394 6.766107 10.956125 2.750176 37 H 3.220062 6.383766 7.831215 10.051730 3.485350 38 H 3.786851 2.023475 4.124482 9.705907 1.926969 39 H 5.190628 3.551325 4.893912 11.390029 2.707253 40 H 7.567623 5.763463 5.185399 15.006606 4.704597 41 H 7.498335 5.177002 5.595970 13.842421 4.699245 42 H 6.382248 3.221592 2.148243 13.029358 3.915000 43 H 3.348409 7.280501 8.624429 7.723953 5.746924 44 H 7.236581 2.096538 2.144005 12.309872 4.891406 45 H 4.094351 8.309005 9.962457 5.620155 7.047052 46 H 2.437113 6.042857 8.196113 5.637911 4.827620 47 H 5.827900 9.779904 11.618984 3.482953 8.843864 48 H 4.827374 7.962351 10.164500 3.483763 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842443 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870703 18 C 3.659717 4.396507 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375213 22 C 3.902108 4.471729 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538012 6.991655 5.288686 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640086 8.275354 6.579042 4.716044 27 C 5.191281 5.842309 7.011897 5.292867 4.107537 28 C 7.333625 7.783399 9.376164 7.637264 5.959759 29 C 6.549447 7.112612 8.277405 6.556590 5.489250 30 C 7.510469 7.994327 9.381558 7.631574 6.287113 31 C 8.882115 9.323291 10.678998 8.929412 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557359 4.884525 40 H 5.154609 5.039804 3.415750 5.645339 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859311 3.756704 6.230370 5.514558 43 H 4.933716 5.328012 7.129714 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334649 6.776649 8.535259 6.906672 4.843736 46 H 4.536222 5.281541 6.177545 4.507773 3.699361 47 H 8.271500 8.665067 10.352899 8.619757 6.853692 48 H 7.009062 7.573906 8.532515 6.864879 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183406 6.832166 4.136890 4.805320 22 C 6.630138 7.218196 1.368531 7.983885 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713643 1.466523 9.229001 9.082045 25 C 4.524882 4.138696 7.343675 5.119425 4.769650 26 C 9.089190 9.062416 2.503048 10.450088 10.429771 27 C 8.086079 7.495264 2.473957 9.374107 8.860133 28 C 10.280438 10.050631 3.768628 11.631390 11.428049 29 C 9.401565 8.657383 3.750135 10.671009 10.009265 30 C 10.425298 9.874081 4.258832 11.736593 11.242191 31 C 11.767847 11.088260 5.685660 13.063106 12.444237 32 H 2.762136 3.828107 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625841 5.440117 5.704316 34 H 2.948121 4.201326 4.645743 4.234731 5.203378 35 H 4.561429 3.783863 4.042500 5.577365 4.943081 36 H 3.386639 2.934392 5.317675 4.161633 3.785817 37 H 4.563285 4.567142 4.301573 5.516599 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695235 7.061124 4.014593 5.210194 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392707 4.652205 8.082067 5.858647 5.164944 45 H 9.207320 9.450309 2.733278 10.574906 10.795526 46 H 7.330106 6.545220 2.659114 8.569862 7.894896 47 H 11.206160 11.074281 4.641329 12.567717 12.451905 48 H 9.742632 8.743304 4.614765 10.953818 10.057199 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889498 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204228 8.115823 0.000000 26 C 8.910467 3.019375 11.032943 1.398951 9.210019 27 C 8.126249 3.764531 9.687874 1.398626 8.015437 28 C 9.991246 4.399001 12.128453 2.417414 10.087858 29 C 9.296228 4.943702 10.913582 2.418030 9.005860 30 C 10.170395 5.203059 12.078932 2.792511 9.998603 31 C 11.424567 6.606479 13.343495 4.219359 11.110356 32 H 4.767750 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654227 3.879717 34 H 2.642705 4.402560 5.188256 5.930549 4.126456 35 H 6.314925 4.844164 5.705697 4.822754 6.493039 36 H 5.973252 5.788576 4.299588 6.342467 6.424441 37 H 6.864152 4.693253 5.910818 5.330216 7.510001 38 H 3.744631 5.589158 5.043351 5.593849 3.222444 39 H 4.669770 7.182500 3.363348 7.317099 4.217487 40 H 4.587823 8.500847 2.156269 9.957265 5.816606 41 H 5.637120 9.353547 2.136792 9.739869 5.278689 42 H 1.077124 6.819323 4.894612 8.231676 3.143079 43 H 7.507770 1.076271 9.767089 2.938355 8.439196 44 H 3.127449 8.503153 5.729776 8.726121 1.077030 45 H 9.005052 2.721333 11.277827 2.156388 9.523265 46 H 7.544223 4.025672 8.785897 2.139168 7.330732 47 H 10.825771 5.057557 13.115263 3.397043 10.980289 48 H 9.665338 5.881905 11.063405 3.397907 9.161296 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491157 8.366734 33 H 5.700710 4.999819 6.808020 6.231089 7.041177 34 H 6.923229 6.443513 8.159211 7.755367 8.531013 35 H 6.172952 4.573616 7.098124 5.754577 6.922986 36 H 7.650970 6.267283 8.691238 7.496021 8.627385 37 H 6.514709 5.462727 7.588443 6.702728 7.674112 38 H 6.891064 5.291571 7.754826 6.369150 7.531017 39 H 8.694445 6.920947 9.574783 7.990958 9.265916 40 H 11.121562 10.208006 12.351329 11.532236 12.544061 41 H 11.112946 9.385125 12.036475 10.454493 11.740937 42 H 9.187486 8.623213 10.347444 9.848492 10.652740 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823172 8.485851 10.599477 9.368155 10.394063 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358920 3.320350 0.000000 34 H 9.900593 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241232 4.684681 0.000000 36 H 9.896342 2.503582 4.718171 4.514449 1.770872 37 H 8.971596 2.478920 4.893473 4.822193 1.768347 38 H 8.703040 4.021760 2.542107 3.481320 3.451791 39 H 10.411915 4.275012 4.487698 4.651916 3.447650 40 H 13.897045 4.515765 6.118434 4.701824 6.461002 41 H 12.878477 5.762689 6.552193 6.205034 5.489079 42 H 11.953069 4.685810 3.631675 2.541023 6.706773 43 H 6.615914 5.155743 4.595147 5.162657 5.902277 44 H 11.418253 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835335 5.862828 6.895550 6.658306 46 H 4.585395 5.543561 4.556002 5.982287 3.686174 47 H 2.667185 8.938089 7.672404 8.974671 8.124937 48 H 2.667297 8.013401 6.746972 8.315268 5.951596 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055456 4.604979 2.384970 0.000000 40 H 4.984575 6.186028 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207920 6.989133 4.556785 5.337885 4.230131 43 H 6.830524 5.666491 6.564190 8.234042 9.338806 44 H 7.101546 8.264566 3.739655 4.574160 6.584467 45 H 7.985979 6.764667 7.383940 9.193948 11.159254 46 H 5.410263 4.810030 4.430516 5.916665 9.453732 47 H 9.686100 8.518090 8.764777 10.624366 13.251032 48 H 7.716486 7.080988 6.490605 7.973137 11.870853 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392408 7.465848 0.000000 44 H 5.474073 4.155702 9.290460 0.000000 45 H 11.551914 9.162504 2.247672 10.213704 0.000000 46 H 8.373031 8.100837 4.775000 7.773716 4.281633 47 H 13.082138 11.137068 4.691925 11.499586 2.448973 48 H 10.396465 10.303138 6.323590 9.414911 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899112 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657073492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258878609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003299 -0.000002027 2 9 0.000000403 -0.000003475 -0.000000854 3 9 0.000000204 -0.000000137 -0.000000591 4 8 -0.000000208 0.000001340 0.000000654 5 7 -0.000000580 -0.000001807 0.000003076 6 7 0.000000311 0.000000143 -0.000001409 7 7 -0.000000882 -0.000000215 0.000003842 8 7 -0.000000970 -0.000002412 0.000005104 9 7 -0.000000425 0.000005095 0.000000494 10 6 0.000000099 -0.000000320 -0.000000073 11 6 0.000000462 -0.000000584 -0.000001890 12 6 -0.000000182 -0.000001896 0.000001321 13 6 0.000000064 -0.000000271 -0.000000120 14 6 0.000000683 0.000000989 -0.000003182 15 6 0.000000514 -0.000001046 -0.000001771 16 6 0.000000166 -0.000001879 -0.000000554 17 6 -0.000000149 0.000001364 0.000000038 18 6 0.000000303 -0.000000589 -0.000001348 19 6 0.000000310 -0.000001839 -0.000000774 20 6 -0.000000110 0.000001417 -0.000000015 21 6 -0.000000809 -0.000002888 0.000003715 22 6 0.000000544 -0.000002500 -0.000001656 23 6 0.000000090 -0.000000175 -0.000000499 24 6 0.000000208 0.000000595 -0.000000940 25 6 -0.000001248 -0.000000521 0.000005341 26 6 0.000000238 -0.000000086 -0.000001003 27 6 -0.000000006 0.000002456 -0.000000567 28 6 0.000000068 0.000001075 -0.000000623 29 6 -0.000000183 0.000003594 -0.000000142 30 6 -0.000000117 0.000002939 -0.000000224 31 6 -0.000000287 0.000004096 0.000000194 32 1 0.000000662 -0.000001876 -0.000002427 33 1 -0.000000277 -0.000001640 0.000001680 34 1 -0.000000002 -0.000003268 0.000000797 35 1 0.000000486 0.000002241 -0.000002632 36 1 0.000000679 0.000001326 -0.000003261 37 1 0.000001003 0.000000734 -0.000004507 38 1 -0.000000543 0.000001449 0.000001945 39 1 -0.000000246 0.000002601 0.000000438 40 1 0.000000437 -0.000003101 -0.000001096 41 1 -0.000000193 0.000002707 0.000000183 42 1 -0.000000443 -0.000004338 0.000003068 43 1 0.000000592 -0.000003400 -0.000001678 44 1 -0.000001470 0.000000365 0.000006291 45 1 0.000000394 -0.000001505 -0.000001330 46 1 -0.000000055 0.000002957 -0.000000497 47 1 0.000000126 0.000000545 -0.000000660 48 1 -0.000000334 0.000005041 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000032 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 19 20 65 DE= -7.41D-11 DEPred=-1.83D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00123 0.00241 0.00335 0.00357 0.00624 Eigenvalues --- 0.00791 0.00989 0.01383 0.01480 0.01591 Eigenvalues --- 0.01725 0.01866 0.01946 0.02104 0.02123 Eigenvalues --- 0.02180 0.02186 0.02195 0.02224 0.02235 Eigenvalues --- 0.02236 0.02245 0.02258 0.02282 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02477 Eigenvalues --- 0.02512 0.02539 0.02775 0.03215 0.04063 Eigenvalues --- 0.04936 0.04966 0.05188 0.05512 0.05672 Eigenvalues --- 0.05751 0.05838 0.05961 0.06249 0.06550 Eigenvalues --- 0.07710 0.08204 0.08496 0.09315 0.12290 Eigenvalues --- 0.15062 0.15303 0.15544 0.15874 0.15992 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16062 0.16090 0.16695 0.17255 Eigenvalues --- 0.17878 0.19635 0.20289 0.21895 0.22056 Eigenvalues --- 0.22608 0.23127 0.23142 0.23981 0.24056 Eigenvalues --- 0.24172 0.24536 0.24742 0.25001 0.25045 Eigenvalues --- 0.25193 0.25882 0.26363 0.27028 0.27971 Eigenvalues --- 0.28833 0.29362 0.29990 0.30529 0.31876 Eigenvalues --- 0.33252 0.33989 0.34249 0.34782 0.34975 Eigenvalues --- 0.35033 0.35070 0.35357 0.35540 0.35772 Eigenvalues --- 0.35930 0.35939 0.35973 0.36026 0.36076 Eigenvalues --- 0.36162 0.36378 0.36527 0.36564 0.36819 Eigenvalues --- 0.37214 0.41453 0.42360 0.43006 0.43308 Eigenvalues --- 0.43656 0.44700 0.46073 0.46303 0.47041 Eigenvalues --- 0.47251 0.47481 0.48116 0.48332 0.48380 Eigenvalues --- 0.48654 0.49963 0.50389 0.50735 0.52984 Eigenvalues --- 0.53456 0.53959 0.55975 0.57261 0.61063 Eigenvalues --- 0.64600 0.65983 1.28126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.95158860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62196 0.37804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 -0.00000 0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 -0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A54 1.92622 -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 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.344099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568464 2.601299 2 9 0 -3.556835 -0.948619 1.732526 3 9 0 -6.924171 -0.956230 -1.508431 4 8 0 -0.782460 0.317855 -1.213066 5 7 0 -2.185506 1.986130 0.811762 6 7 0 1.563808 -1.043263 0.235932 7 7 0 -1.977159 2.728110 -0.296811 8 7 0 -3.799971 3.456477 0.806314 9 7 0 8.661241 0.770498 -1.745180 10 6 0 -1.503145 -0.183681 -0.114881 11 6 0 -0.863791 -1.545510 0.272739 12 6 0 -1.377434 0.813515 1.056459 13 6 0 -2.968397 -0.395096 -0.486709 14 6 0 -0.773888 -2.473148 -0.935628 15 6 0 0.492088 -1.363917 0.888206 16 6 0 -3.929419 -0.769884 0.444910 17 6 0 -3.407402 -0.218027 -1.795944 18 6 0 2.656644 -0.934461 1.064376 19 6 0 -5.260753 -0.964995 0.137150 20 6 0 -4.734534 -0.403554 -2.158103 21 6 0 -3.281048 2.423680 1.445402 22 6 0 2.397081 -1.182603 2.384955 23 6 0 -5.637963 -0.774182 -1.179996 24 6 0 3.953438 -0.572927 0.482735 25 6 0 -2.970365 3.596937 -0.251969 26 6 0 5.120804 -0.537415 1.252838 27 6 0 4.031226 -0.254622 -0.876965 28 6 0 6.331903 -0.191554 0.686073 29 6 0 5.237723 0.091898 -1.455174 30 6 0 6.396806 0.125712 -0.674839 31 6 0 7.646036 0.481612 -1.265308 32 1 0 -1.518440 -1.986327 1.025285 33 1 0 -0.334407 1.113621 1.139819 34 1 0 -1.701164 0.378222 1.996730 35 1 0 -0.098828 -2.050063 -1.675079 36 1 0 -1.754767 -2.608269 -1.388273 37 1 0 -0.394649 -3.447289 -0.632341 38 1 0 -1.022491 1.255008 -1.303306 39 1 0 -2.679150 0.066363 -2.540517 40 1 0 -5.972093 -1.251195 0.896134 41 1 0 -5.068067 -0.265317 -3.175529 42 1 0 -3.649172 1.970930 2.350774 43 1 0 3.071654 -1.160842 3.223308 44 1 0 -3.091751 4.355832 -1.006514 45 1 0 5.088277 -0.786963 2.303817 46 1 0 3.129379 -0.282469 -1.469853 47 1 0 7.228769 -0.167838 1.287725 48 1 0 5.289321 0.337142 -2.506072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521013 4.240003 6.279422 0.000000 5 N 4.941986 3.367655 6.041169 2.975165 0.000000 6 N 2.557707 5.335704 8.665804 3.075258 4.854499 7 N 5.853859 4.486860 6.286121 2.841857 1.350139 8 N 7.008945 4.507976 5.881382 4.799397 2.183677 9 N 9.329282 12.819173 15.682561 9.469505 11.210158 10 C 3.787837 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544498 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145845 6.360434 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977949 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281985 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249316 9.920273 4.310739 5.660396 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585655 21 C 5.786131 3.395717 5.781113 4.212468 1.339089 22 C 1.710648 5.994125 10.104229 5.030568 5.789293 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622816 11.064991 5.108617 6.659104 25 C 6.973064 4.994421 6.159757 4.057464 2.083800 26 C 4.693867 8.700610 12.364523 6.454510 7.742416 27 C 4.962486 8.054176 10.995986 4.859245 6.820596 28 C 6.064791 9.972731 13.458235 7.381083 8.792291 29 C 6.276921 9.412139 12.207090 6.029285 7.989458 30 C 6.749111 10.296823 13.390814 7.201977 8.906583 31 C 8.172086 11.684900 14.642999 8.430249 10.160562 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239414 3.871456 7.397465 2.523898 2.072549 34 H 3.183858 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978229 6.914445 2.507558 5.179716 36 H 4.821288 3.967527 5.428296 3.088411 5.112161 37 H 3.909521 4.672834 7.043263 3.829354 5.900394 38 H 5.132311 4.527156 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894478 40 H 6.937038 2.573825 2.602957 5.817468 4.982533 41 H 8.298029 5.180707 2.588764 4.749503 5.410791 42 H 5.647609 2.985719 5.846994 4.863296 2.123937 43 H 2.442976 6.797377 11.061091 6.059881 6.584582 44 H 7.926622 5.987974 6.569427 4.656258 3.121360 45 H 4.423413 8.665476 12.603999 6.932146 7.926172 46 H 4.890310 7.443416 10.076175 3.965957 6.212915 47 H 6.762500 10.822973 14.448037 8.406524 9.669266 48 H 7.097243 9.893097 12.322235 6.207959 8.342675 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588682 10.913550 13.000247 0.000000 10 C 3.204396 2.955725 4.401677 10.338427 0.000000 11 C 2.479284 4.452842 5.824580 10.008104 1.553577 12 C 3.573764 2.420059 3.593955 10.422381 1.543450 13 C 4.634999 3.282229 4.147052 11.755461 1.526407 14 C 2.980259 5.376712 6.881279 10.009908 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503995 4.073995 4.243760 12.872218 2.558087 17 C 5.433458 3.601766 4.519717 12.109166 2.540344 18 C 1.375662 6.061301 7.812477 6.845121 4.388412 19 C 6.825725 4.960780 4.704369 14.155459 3.846244 20 C 6.768289 4.568900 4.955908 13.453464 3.829488 21 C 6.079073 2.197296 1.320752 12.471210 3.520476 22 C 2.309125 6.451319 7.900419 7.753213 4.739070 23 C 7.344574 5.142718 5.022163 14.393495 4.310439 24 C 2.447950 6.832021 8.743920 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062865 4.057659 26 C 3.733925 7.965308 9.784211 4.820108 6.772923 27 C 2.819334 6.733049 8.827985 4.820966 5.587044 28 C 4.864439 8.861772 10.769283 3.501763 7.875885 29 C 4.200723 7.768264 9.905282 3.502154 6.878345 30 C 5.055084 8.777167 10.828761 2.586319 7.925812 31 C 6.447671 9.929280 12.006353 1.159471 9.245194 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012039 2.714610 4.196466 9.453182 2.150165 34 H 3.972540 3.295220 3.911232 11.024301 2.194048 35 H 2.725797 5.315890 7.083626 9.203222 2.808862 36 H 4.012509 5.451393 6.766108 10.956126 2.750176 37 H 3.220062 6.383766 7.831216 10.051731 3.485350 38 H 3.786851 2.023475 4.124483 9.705909 1.926969 39 H 5.190629 3.551324 4.893914 11.390033 2.707253 40 H 7.567623 5.763462 5.185399 15.006607 4.704598 41 H 7.498336 5.177001 5.595972 13.842425 4.699245 42 H 6.382247 3.221592 2.148243 13.029358 3.915001 43 H 3.348409 7.280501 8.624426 7.723952 5.746924 44 H 7.236582 2.096538 2.144005 12.309877 4.891406 45 H 4.094352 8.308994 9.962442 5.620155 7.047048 46 H 2.437113 6.042875 8.196130 5.637911 4.827627 47 H 5.827900 9.779897 11.618973 3.482953 8.843861 48 H 4.827374 7.962367 10.164515 3.483763 7.219878 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396506 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375212 22 C 3.902108 4.471728 6.136365 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538011 6.991656 5.288686 3.573655 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147539 6.640080 8.275352 6.579045 4.716044 27 C 5.191282 5.842315 7.011901 5.292864 4.107537 28 C 7.333626 7.783394 9.376163 7.637267 5.959759 29 C 6.549448 7.112617 8.277409 6.556588 5.489251 30 C 7.510470 7.994327 9.381560 7.631574 6.287113 31 C 8.882116 9.323292 10.678999 8.929412 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158871 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715921 3.897555 2.124791 3.557359 4.884526 40 H 5.154609 5.039805 3.415750 5.645340 6.465169 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943877 2.859310 3.756706 6.230371 5.514557 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334650 6.776639 8.535256 6.906677 4.843736 46 H 4.536222 5.281552 6.177551 4.507767 3.699362 47 H 8.271500 8.665060 10.352897 8.619761 6.853692 48 H 7.009062 7.573914 8.532521 6.864875 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183408 6.832164 4.136892 4.805322 22 C 6.630137 7.218196 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713644 1.466523 9.229001 9.082046 25 C 4.524881 4.138697 7.343674 5.119425 4.769651 26 C 9.089188 9.062416 2.503048 10.450087 10.429771 27 C 8.086082 7.495268 2.473957 9.374109 8.860137 28 C 10.280436 10.050631 3.768628 11.631389 11.428049 29 C 9.401568 8.657387 3.750135 10.671013 10.009269 30 C 10.425299 9.874083 4.258832 11.736594 11.242193 31 C 11.767848 11.088262 5.685660 13.063107 12.444240 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625840 5.440117 5.704316 34 H 2.948121 4.201326 4.645741 4.234731 5.203378 35 H 4.561430 3.783864 4.042500 5.577366 4.943083 36 H 3.386640 2.934392 5.317675 4.161634 3.785817 37 H 4.563285 4.567142 4.301574 5.516599 5.516055 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350062 4.695238 7.061121 4.014596 5.210197 43 H 7.542372 8.249846 2.210084 8.887729 9.511553 44 H 5.392706 4.652206 8.082068 5.858646 5.164944 45 H 9.207316 9.450306 2.733278 10.574902 10.795524 46 H 7.330111 6.545227 2.659114 8.569867 7.894902 47 H 11.206158 11.074280 4.641329 12.567715 12.451904 48 H 9.742637 8.743311 4.614765 10.953823 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761731 8.799864 0.000000 24 C 7.889497 2.532270 9.736537 0.000000 25 C 2.086654 7.655511 5.204228 8.115824 0.000000 26 C 8.910459 3.019375 11.032942 1.398951 9.210012 27 C 8.126256 3.764532 9.687878 1.398626 8.015447 28 C 9.991239 4.399000 12.128453 2.417414 10.087853 29 C 9.296235 4.943702 10.913586 2.418030 9.005870 30 C 10.170395 5.203059 12.078934 2.792511 9.998605 31 C 11.424567 6.606479 13.343497 4.219359 11.110359 32 H 4.767750 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779423 6.088763 4.654226 3.879717 34 H 2.642705 4.402557 5.188257 5.930547 4.126456 35 H 6.314927 4.844164 5.705699 4.822754 6.493041 36 H 5.973253 5.788576 4.299589 6.342468 6.424441 37 H 6.864153 4.693255 5.910818 5.330217 7.510001 38 H 3.744632 5.589158 5.043351 5.593850 3.222446 39 H 4.669772 7.182500 3.363347 7.317101 4.217489 40 H 4.587824 8.500846 2.156269 9.957265 5.816606 41 H 5.637123 9.353547 2.136792 9.739871 5.278690 42 H 1.077124 6.819319 4.894615 8.231674 3.143079 43 H 7.507767 1.076271 9.767088 2.938355 8.439194 44 H 3.127449 8.503152 5.729776 8.726122 1.077030 45 H 9.005037 2.721332 11.277825 2.156388 9.523252 46 H 7.544237 4.025673 8.785903 2.139168 7.330751 47 H 10.825760 5.057556 13.115262 3.397043 10.980279 48 H 9.665350 5.881906 11.063410 3.397907 9.161313 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366734 33 H 5.700704 4.999826 6.808015 6.231094 7.041177 34 H 6.923223 6.443517 8.159206 7.755371 8.531012 35 H 6.172954 4.573613 7.098126 5.754575 6.922986 36 H 7.650973 6.267281 8.691241 7.496019 8.627386 37 H 6.514714 5.462722 7.588448 6.702724 7.674113 38 H 6.891061 5.291578 7.754823 6.369157 7.531019 39 H 8.694445 6.920952 9.574784 7.990963 9.265919 40 H 11.121560 10.208008 12.351328 11.532238 12.544062 41 H 11.112946 9.385129 12.036475 10.454498 11.740940 42 H 9.187477 8.623218 10.347436 9.848497 10.652739 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823166 8.485862 10.599472 9.368167 10.394067 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358920 3.320350 0.000000 34 H 9.900593 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514449 1.770872 37 H 8.971596 2.478920 4.893473 4.822192 1.768347 38 H 8.703042 4.021760 2.542107 3.481320 3.451791 39 H 10.411919 4.275012 4.487698 4.651916 3.447652 40 H 13.897046 4.515765 6.118435 4.701824 6.461004 41 H 12.878481 5.762688 6.552193 6.205034 5.489081 42 H 11.953069 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595145 5.162655 5.902277 44 H 11.418258 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835336 5.862816 6.895540 6.658310 46 H 4.585395 5.543561 4.556014 5.982296 3.686167 47 H 2.667185 8.938089 7.672396 8.974663 8.124941 48 H 2.667297 8.013401 6.746981 8.315275 5.951592 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055455 4.604978 2.384971 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207922 6.989134 4.556786 5.337887 4.230134 43 H 6.830525 5.666492 6.564190 8.234042 9.338804 44 H 7.101547 8.264566 3.739657 4.574161 6.584466 45 H 7.985984 6.764676 7.383933 9.193946 11.159250 46 H 5.410258 4.810020 4.430530 5.916672 9.453736 47 H 9.686104 8.518097 8.764772 10.624366 13.251030 48 H 7.716482 7.080981 6.490616 7.973144 11.870858 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392408 7.465843 0.000000 44 H 5.474073 4.155702 9.290459 0.000000 45 H 11.551912 9.162488 2.247670 10.213691 0.000000 46 H 8.373037 8.100849 4.775001 7.773736 4.281633 47 H 13.082138 11.137056 4.691924 11.499576 2.448973 48 H 10.396471 10.303148 6.323591 9.414930 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656510106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258315241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003305 -0.000002031 2 9 0.000000409 -0.000003477 -0.000000864 3 9 0.000000167 -0.000000139 -0.000000607 4 8 -0.000000240 0.000001382 0.000000629 5 7 -0.000000602 -0.000001805 0.000002997 6 7 0.000000329 0.000000180 -0.000001392 7 7 -0.000000861 -0.000000181 0.000004003 8 7 -0.000001018 -0.000002279 0.000005164 9 7 -0.000000456 0.000005075 0.000000510 10 6 0.000000044 -0.000000317 -0.000000016 11 6 0.000000470 -0.000000645 -0.000001888 12 6 -0.000000198 -0.000001882 0.000001341 13 6 0.000000067 -0.000000278 -0.000000154 14 6 0.000000672 0.000001015 -0.000003163 15 6 0.000000480 -0.000001046 -0.000001764 16 6 0.000000231 -0.000001848 -0.000000587 17 6 -0.000000116 0.000001362 0.000000090 18 6 0.000000355 -0.000000627 -0.000001352 19 6 0.000000286 -0.000001848 -0.000000763 20 6 -0.000000081 0.000001428 -0.000000031 21 6 -0.000000728 -0.000002981 0.000003659 22 6 0.000000533 -0.000002464 -0.000001674 23 6 0.000000113 -0.000000186 -0.000000470 24 6 0.000000193 0.000000581 -0.000000945 25 6 -0.000001239 -0.000000650 0.000005222 26 6 0.000000195 -0.000000095 -0.000001001 27 6 -0.000000042 0.000002447 -0.000000505 28 6 0.000000065 0.000001029 -0.000000519 29 6 -0.000000274 0.000003615 -0.000000207 30 6 -0.000000179 0.000002910 -0.000000184 31 6 -0.000000078 0.000004180 0.000000087 32 1 0.000000672 -0.000001875 -0.000002435 33 1 -0.000000282 -0.000001657 0.000001672 34 1 0.000000001 -0.000003250 0.000000794 35 1 0.000000484 0.000002238 -0.000002636 36 1 0.000000678 0.000001324 -0.000003263 37 1 0.000001005 0.000000731 -0.000004506 38 1 -0.000000531 0.000001444 0.000001919 39 1 -0.000000249 0.000002601 0.000000436 40 1 0.000000436 -0.000003102 -0.000001090 41 1 -0.000000197 0.000002705 0.000000180 42 1 -0.000000463 -0.000004338 0.000003088 43 1 0.000000584 -0.000003404 -0.000001686 44 1 -0.000001481 0.000000383 0.000006293 45 1 0.000000406 -0.000001523 -0.000001347 46 1 -0.000000050 0.000002979 -0.000000494 47 1 0.000000149 0.000000527 -0.000000665 48 1 -0.000000324 0.000005067 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000018 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 19 20 66 DE= 6.55D-11 DEPred=-4.34D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00251 0.00350 0.00372 0.00636 Eigenvalues --- 0.00792 0.00989 0.01380 0.01481 0.01590 Eigenvalues --- 0.01727 0.01865 0.01948 0.02106 0.02123 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02234 Eigenvalues --- 0.02235 0.02246 0.02258 0.02281 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02478 Eigenvalues --- 0.02516 0.02540 0.02776 0.03205 0.04035 Eigenvalues --- 0.04922 0.04961 0.05181 0.05542 0.05671 Eigenvalues --- 0.05753 0.05892 0.05963 0.06332 0.06540 Eigenvalues --- 0.07695 0.08169 0.08538 0.09301 0.12366 Eigenvalues --- 0.15055 0.15308 0.15555 0.15901 0.15993 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16009 Eigenvalues --- 0.16031 0.16061 0.16088 0.16760 0.17250 Eigenvalues --- 0.17838 0.19628 0.20210 0.21979 0.22061 Eigenvalues --- 0.22586 0.23015 0.23166 0.23938 0.24041 Eigenvalues --- 0.24229 0.24544 0.24738 0.25001 0.25049 Eigenvalues --- 0.25182 0.25888 0.26380 0.27018 0.27882 Eigenvalues --- 0.28807 0.29420 0.29950 0.30657 0.31624 Eigenvalues --- 0.33282 0.34036 0.34187 0.34879 0.34975 Eigenvalues --- 0.35050 0.35076 0.35369 0.35545 0.35784 Eigenvalues --- 0.35937 0.35943 0.35981 0.36030 0.36079 Eigenvalues --- 0.36169 0.36377 0.36525 0.36577 0.36849 Eigenvalues --- 0.37339 0.41431 0.42346 0.43008 0.43322 Eigenvalues --- 0.43695 0.44604 0.45963 0.46289 0.47059 Eigenvalues --- 0.47283 0.47476 0.48121 0.48340 0.48358 Eigenvalues --- 0.48674 0.50009 0.50435 0.51155 0.52881 Eigenvalues --- 0.53451 0.53898 0.55987 0.57271 0.60837 Eigenvalues --- 0.64288 0.66020 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.80494873D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13057211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.360666D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568456 2.601303 2 9 0 -3.556837 -0.948620 1.732525 3 9 0 -6.924168 -0.956236 -1.508436 4 8 0 -0.782459 0.317858 -1.213063 5 7 0 -2.185511 1.986131 0.811762 6 7 0 1.563809 -1.043260 0.235934 7 7 0 -1.977160 2.728112 -0.296809 8 7 0 -3.799978 3.456475 0.806310 9 7 0 8.661243 0.770489 -1.745185 10 6 0 -1.503145 -0.183679 -0.114878 11 6 0 -0.863790 -1.545507 0.272743 12 6 0 -1.377437 0.813517 1.056462 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773886 -2.473146 -0.935624 15 6 0 0.492089 -1.363912 0.888210 16 6 0 -3.929419 -0.769886 0.444909 17 6 0 -3.407400 -0.218027 -1.795944 18 6 0 2.656645 -0.934458 1.064377 19 6 0 -5.260752 -0.964999 0.137147 20 6 0 -4.734531 -0.403556 -2.158105 21 6 0 -3.281055 2.423679 1.445399 22 6 0 2.397083 -1.182597 2.384957 23 6 0 -5.637961 -0.774185 -1.179999 24 6 0 3.953439 -0.572926 0.482735 25 6 0 -2.970369 3.596937 -0.251971 26 6 0 5.120808 -0.537427 1.252835 27 6 0 4.031224 -0.254612 -0.876963 28 6 0 6.331907 -0.191568 0.686068 29 6 0 5.237721 0.091907 -1.455173 30 6 0 6.396807 0.125708 -0.674842 31 6 0 7.646037 0.481606 -1.265313 32 1 0 -1.518438 -1.986324 1.025289 33 1 0 -0.334411 1.113625 1.139823 34 1 0 -1.701168 0.378225 1.996732 35 1 0 -0.098827 -2.050061 -1.675075 36 1 0 -1.754766 -2.608269 -1.388268 37 1 0 -0.394646 -3.447287 -0.632336 38 1 0 -1.022491 1.255010 -1.303303 39 1 0 -2.679147 0.066364 -2.540516 40 1 0 -5.972093 -1.251201 0.896130 41 1 0 -5.068063 -0.265319 -3.175532 42 1 0 -3.649182 1.970928 2.350769 43 1 0 3.071655 -1.160834 3.223310 44 1 0 -3.091754 4.355831 -1.006516 45 1 0 5.088283 -0.786984 2.303812 46 1 0 3.129375 -0.282449 -1.469848 47 1 0 7.228776 -0.167862 1.287718 48 1 0 5.289317 0.337158 -2.506069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941986 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335706 8.665804 3.075258 4.854502 7 N 5.853858 4.486862 6.286123 2.841858 1.350139 8 N 7.008946 4.507977 5.881380 4.799396 2.183677 9 N 9.329282 12.819176 15.682559 9.469506 11.210166 10 C 3.787836 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384610 3.809194 12 C 3.544498 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145843 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289310 16 C 5.209070 1.352301 3.580335 3.719599 3.281986 17 C 6.196671 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249318 9.920273 4.310739 5.660400 19 C 6.519260 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786133 3.395717 5.781110 4.212467 1.339089 22 C 1.710648 5.994128 10.104230 5.030566 5.789295 23 C 7.460997 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622819 11.064991 5.108617 6.659110 25 C 6.973063 4.994422 6.159757 4.057463 2.083800 26 C 4.693867 8.700615 12.364524 6.454512 7.742427 27 C 4.962486 8.054176 10.995983 4.859242 6.820595 28 C 6.064792 9.972736 13.458235 7.381086 8.792302 29 C 6.276921 9.412139 12.207087 6.029282 7.989459 30 C 6.749111 10.296826 13.390812 7.201977 8.906590 31 C 8.172086 11.684903 14.642997 8.430249 10.160569 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239412 3.871457 7.397465 2.523898 2.072549 34 H 3.183860 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978227 6.914441 2.507558 5.179716 36 H 4.821289 3.967524 5.428293 3.088413 5.112161 37 H 3.909522 4.672832 7.043262 3.829355 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937041 2.573825 2.602957 5.817468 4.982534 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647612 2.985718 5.846990 4.863295 2.123937 43 H 2.442976 6.797381 11.061092 6.059879 6.584584 44 H 7.926621 5.987976 6.569428 4.656257 3.121360 45 H 4.423413 8.665483 12.604001 6.932149 7.926188 46 H 4.890309 7.443414 10.076170 3.965950 6.212907 47 H 6.762500 10.822979 14.448039 8.406528 9.669282 48 H 7.097243 9.893096 12.322230 6.207955 8.342671 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588681 10.913556 13.000256 0.000000 10 C 3.204397 2.955726 4.401676 10.338429 0.000000 11 C 2.479283 4.452842 5.824579 10.008103 1.553577 12 C 3.573768 2.420059 3.593955 10.422388 1.543450 13 C 4.634999 3.282231 4.147050 11.755461 1.526406 14 C 2.980258 5.376712 6.881277 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503995 4.073997 4.243759 12.872220 2.558087 17 C 5.433458 3.601767 4.519714 12.109165 2.540344 18 C 1.375662 6.061304 7.812482 6.845121 4.388413 19 C 6.825725 4.960782 4.704368 14.155460 3.846244 20 C 6.768289 4.568901 4.955904 13.453462 3.829487 21 C 6.079077 2.197296 1.320752 12.471220 3.520475 22 C 2.309125 6.451319 7.900423 7.753214 4.739070 23 C 7.344573 5.142720 5.022160 14.393494 4.310439 24 C 2.447949 6.832024 8.743927 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062872 4.057659 26 C 3.733925 7.965318 9.784225 4.820108 6.772926 27 C 2.819334 6.733046 8.827984 4.820966 5.587043 28 C 4.864438 8.861782 10.769298 3.501764 7.875889 29 C 4.200723 7.768262 9.905283 3.502154 6.878344 30 C 5.055083 8.777172 10.828769 2.586319 7.925814 31 C 6.447671 9.929286 12.006362 1.159471 9.245196 32 H 3.318539 4.917751 5.905713 10.904194 2.133013 33 H 3.012044 2.714610 4.196467 9.453190 2.150165 34 H 3.972544 3.295220 3.911232 11.024309 2.194048 35 H 2.725796 5.315890 7.083624 9.203219 2.808862 36 H 4.012508 5.451394 6.766106 10.956123 2.750176 37 H 3.220060 6.383767 7.831214 10.051726 3.485350 38 H 3.786852 2.023476 4.124482 9.705911 1.926969 39 H 5.190628 3.551324 4.893910 11.390030 2.707253 40 H 7.567623 5.763464 5.185399 15.006608 4.704597 41 H 7.498335 5.177003 5.595968 13.842421 4.699245 42 H 6.382251 3.221592 2.148243 13.029369 3.914999 43 H 3.348409 7.280500 8.624429 7.723953 5.746924 44 H 7.236584 2.096538 2.144005 12.309884 4.891406 45 H 4.094351 8.309008 9.962462 5.620155 7.047053 46 H 2.437114 6.042864 8.196120 5.637912 4.827623 47 H 5.827900 9.779910 11.618992 3.482953 8.843866 48 H 4.827374 7.962360 10.164511 3.483763 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572269 4.870703 18 C 3.659717 4.396509 5.859852 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711231 4.804663 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375214 22 C 3.902108 4.471730 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158043 6.496366 24 C 4.918914 5.538017 6.991656 5.288684 3.573655 25 C 5.581911 3.463647 3.998928 6.491365 6.156188 26 C 6.147538 6.640090 8.275355 6.579041 4.716044 27 C 5.191281 5.842315 7.011899 5.292865 4.107537 28 C 7.333625 7.783404 9.376166 7.637262 5.959759 29 C 6.549447 7.112618 8.277407 6.556588 5.489250 30 C 7.510469 7.994333 9.381560 7.631571 6.287113 31 C 8.882115 9.323298 10.679000 8.929410 7.695620 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715921 3.897555 2.124791 3.557360 4.884525 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943876 2.859310 3.756703 6.230369 5.514559 43 H 4.933716 5.328012 7.129714 5.814386 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776652 8.535260 6.906671 4.843735 46 H 4.536222 5.281547 6.177546 4.507770 3.699361 47 H 8.271500 8.665072 10.352900 8.619755 6.853692 48 H 7.009062 7.573912 8.532517 6.864877 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183405 6.832170 4.136890 4.805319 22 C 6.630139 7.218196 1.368531 7.983886 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713643 1.466523 9.229002 9.082045 25 C 4.524882 4.138695 7.343677 5.119426 4.769650 26 C 9.089191 9.062417 2.503048 10.450089 10.429771 27 C 8.086080 7.495265 2.473957 9.374108 8.860133 28 C 10.280439 10.050631 3.768628 11.631391 11.428049 29 C 9.401567 8.657384 3.750135 10.671011 10.009266 30 C 10.425300 9.874082 4.258832 11.736595 11.242191 31 C 11.767850 11.088261 5.685660 13.063107 12.444238 32 H 2.762135 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625845 5.440117 5.704316 34 H 2.948121 4.201326 4.645746 4.234731 5.203378 35 H 4.561427 3.783862 4.042499 5.577363 4.943080 36 H 3.386637 2.934392 5.317674 4.161631 3.785816 37 H 4.563283 4.567142 4.301572 5.516597 5.516055 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350059 4.695233 7.061127 4.014592 5.210192 43 H 7.542374 8.249846 2.210084 8.887732 9.511553 44 H 5.392708 4.652205 8.082070 5.858648 5.164944 45 H 9.207321 9.450309 2.733278 10.574907 10.795526 46 H 7.330107 6.545221 2.659114 8.569863 7.894896 47 H 11.206162 11.074282 4.641329 12.567718 12.451905 48 H 9.742634 8.743305 4.614765 10.953820 10.057199 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889504 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204228 8.115829 0.000000 26 C 8.910473 3.019375 11.032943 1.398951 9.210024 27 C 8.126256 3.764531 9.687875 1.398626 8.015444 28 C 9.991253 4.399001 12.128454 2.417414 10.087866 29 C 9.296237 4.943701 10.913583 2.418030 9.005869 30 C 10.170403 5.203059 12.078933 2.792511 9.998612 31 C 11.424577 6.606479 13.343496 4.219359 11.110366 32 H 4.767749 4.222082 4.827322 5.677456 5.908663 33 H 3.239187 3.779424 6.088763 4.654232 3.879717 34 H 2.642705 4.402561 5.188256 5.930553 4.126456 35 H 6.314925 4.844164 5.705695 4.822752 6.493040 36 H 5.973250 5.788576 4.299586 6.342466 6.424441 37 H 6.864151 4.693254 5.910816 5.330214 7.510000 38 H 3.744631 5.589157 5.043352 5.593851 3.222445 39 H 4.669768 7.182499 3.363347 7.317099 4.217486 40 H 4.587823 8.500848 2.156269 9.957266 5.816607 41 H 5.637119 9.353547 2.136792 9.739869 5.278688 42 H 1.077124 6.819325 4.894610 8.231682 3.143079 43 H 7.507771 1.076271 9.767090 2.938355 8.439195 44 H 3.127448 8.503152 5.729776 8.726126 1.077030 45 H 9.005057 2.721333 11.277828 2.156388 9.523269 46 H 7.544230 4.025672 8.785898 2.139168 7.330739 47 H 10.825779 5.057557 13.115264 3.397043 10.980296 48 H 9.665347 5.881905 11.063406 3.397907 9.161306 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491156 8.366734 33 H 5.700715 4.999826 6.808026 6.231096 7.041185 34 H 6.923234 6.443519 8.159216 7.755373 8.531019 35 H 6.172950 4.573614 7.098122 5.754574 6.922983 36 H 7.650969 6.267281 8.691237 7.496018 8.627383 37 H 6.514706 5.462723 7.588440 6.702724 7.674108 38 H 6.891066 5.291574 7.754828 6.369154 7.531020 39 H 8.694445 6.920948 9.574783 7.990959 9.265916 40 H 11.121563 10.208007 12.351331 11.532237 12.544063 41 H 11.112946 9.385124 12.036475 10.454493 11.740937 42 H 9.187493 8.623220 10.347452 9.848500 10.652748 43 H 2.910402 4.307465 4.243385 5.305601 5.282747 44 H 9.823177 8.485858 10.599485 9.368164 10.394072 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358928 3.320349 0.000000 34 H 9.900600 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503582 4.718171 4.514448 1.770872 37 H 8.971591 2.478920 4.893474 4.822192 1.768347 38 H 8.703044 4.021760 2.542107 3.481320 3.451791 39 H 10.411916 4.275013 4.487698 4.651915 3.447651 40 H 13.897048 4.515765 6.118435 4.701824 6.461001 41 H 12.878478 5.762689 6.552193 6.205034 5.489078 42 H 11.953079 4.685809 3.631675 2.541023 6.706772 43 H 6.615914 5.155744 4.595146 5.162658 5.902276 44 H 11.418264 6.842988 4.766719 5.174416 7.102115 45 H 4.570566 6.835335 5.862831 6.895553 6.658304 46 H 4.585395 5.543561 4.556009 5.982292 3.686172 47 H 2.667186 8.938089 7.672410 8.974676 8.124936 48 H 2.667297 8.013401 6.746980 8.315275 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055457 4.604979 2.384970 0.000000 40 H 4.984572 6.186026 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207918 6.989132 4.556785 5.337883 4.230131 43 H 6.830525 5.666492 6.564188 8.234041 9.338807 44 H 7.101547 8.264566 3.739656 4.574159 6.584468 45 H 7.985978 6.764665 7.383940 9.193948 11.159255 46 H 5.410261 4.810026 4.430520 5.916666 9.453732 47 H 9.686098 8.518086 8.764779 10.624367 13.251034 48 H 7.716483 7.080984 6.490610 7.973138 11.870855 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392408 7.465849 0.000000 44 H 5.474072 4.155702 9.290459 0.000000 45 H 11.551913 9.162509 2.247672 10.213707 0.000000 46 H 8.373031 8.100843 4.775000 7.773723 4.281633 47 H 13.082138 11.137076 4.691925 11.499593 2.448973 48 H 10.396465 10.303147 6.323590 9.414921 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655528822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257333944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003290 -0.000002038 2 9 0.000000397 -0.000003471 -0.000000871 3 9 0.000000159 -0.000000138 -0.000000608 4 8 -0.000000224 0.000001382 0.000000634 5 7 -0.000000605 -0.000001798 0.000003045 6 7 0.000000348 0.000000179 -0.000001394 7 7 -0.000000948 -0.000000307 0.000003899 8 7 -0.000001071 -0.000002369 0.000005095 9 7 -0.000000479 0.000005074 0.000000525 10 6 0.000000037 -0.000000345 -0.000000004 11 6 0.000000439 -0.000000601 -0.000001888 12 6 -0.000000198 -0.000001870 0.000001356 13 6 0.000000044 -0.000000280 -0.000000143 14 6 0.000000681 0.000001004 -0.000003161 15 6 0.000000490 -0.000001075 -0.000001770 16 6 0.000000215 -0.000001855 -0.000000598 17 6 -0.000000105 0.000001356 0.000000103 18 6 0.000000330 -0.000000588 -0.000001346 19 6 0.000000305 -0.000001840 -0.000000762 20 6 -0.000000089 0.000001426 -0.000000038 21 6 -0.000000650 -0.000002965 0.000003706 22 6 0.000000544 -0.000002512 -0.000001674 23 6 0.000000108 -0.000000179 -0.000000456 24 6 0.000000208 0.000000595 -0.000000955 25 6 -0.000001156 -0.000000489 0.000005320 26 6 0.000000172 -0.000000089 -0.000001024 27 6 -0.000000038 0.000002426 -0.000000481 28 6 0.000000055 0.000001036 -0.000000439 29 6 -0.000000336 0.000003584 -0.000000246 30 6 -0.000000224 0.000002901 -0.000000157 31 6 0.000000023 0.000004204 0.000000035 32 1 0.000000680 -0.000001870 -0.000002434 33 1 -0.000000290 -0.000001646 0.000001675 34 1 0.000000012 -0.000003255 0.000000766 35 1 0.000000486 0.000002238 -0.000002639 36 1 0.000000682 0.000001326 -0.000003260 37 1 0.000001005 0.000000730 -0.000004509 38 1 -0.000000529 0.000001451 0.000001922 39 1 -0.000000249 0.000002594 0.000000434 40 1 0.000000437 -0.000003098 -0.000001091 41 1 -0.000000201 0.000002706 0.000000172 42 1 -0.000000457 -0.000004332 0.000003085 43 1 0.000000585 -0.000003402 -0.000001689 44 1 -0.000001482 0.000000384 0.000006277 45 1 0.000000408 -0.000001493 -0.000001344 46 1 -0.000000036 0.000002952 -0.000000504 47 1 0.000000155 0.000000563 -0.000000668 48 1 -0.000000305 0.000005047 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000042 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 19 20 67 Trust test= 0.00D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00244 0.00343 0.00358 0.00633 Eigenvalues --- 0.00792 0.00988 0.01381 0.01486 0.01592 Eigenvalues --- 0.01723 0.01866 0.01949 0.02104 0.02123 Eigenvalues --- 0.02180 0.02187 0.02197 0.02224 0.02234 Eigenvalues --- 0.02236 0.02245 0.02259 0.02282 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02482 Eigenvalues --- 0.02514 0.02539 0.02778 0.03209 0.04046 Eigenvalues --- 0.04932 0.04971 0.05184 0.05537 0.05671 Eigenvalues --- 0.05750 0.05855 0.05963 0.06298 0.06554 Eigenvalues --- 0.07730 0.08185 0.08506 0.09293 0.12282 Eigenvalues --- 0.15102 0.15311 0.15547 0.15881 0.15993 Eigenvalues --- 0.15995 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16030 0.16060 0.16089 0.16691 0.17257 Eigenvalues --- 0.17858 0.19647 0.20232 0.21913 0.22058 Eigenvalues --- 0.22598 0.23040 0.23152 0.23964 0.24041 Eigenvalues --- 0.24211 0.24543 0.24738 0.25000 0.25047 Eigenvalues --- 0.25193 0.25882 0.26402 0.27035 0.27959 Eigenvalues --- 0.28775 0.29400 0.29997 0.30595 0.31857 Eigenvalues --- 0.33265 0.34015 0.34220 0.34854 0.34974 Eigenvalues --- 0.35049 0.35072 0.35368 0.35556 0.35780 Eigenvalues --- 0.35933 0.35939 0.35980 0.36031 0.36080 Eigenvalues --- 0.36168 0.36380 0.36528 0.36599 0.36844 Eigenvalues --- 0.37245 0.41375 0.42347 0.43010 0.43329 Eigenvalues --- 0.43692 0.44642 0.46012 0.46362 0.46990 Eigenvalues --- 0.47253 0.47496 0.48127 0.48321 0.48365 Eigenvalues --- 0.48674 0.49958 0.50441 0.50933 0.52885 Eigenvalues --- 0.53455 0.53917 0.55966 0.57310 0.61051 Eigenvalues --- 0.64531 0.66015 1.28133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.54405957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36463550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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-0.00000 -3.13922 D102 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.800041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568450 2.601287 2 9 0 -3.556833 -0.948649 1.732516 3 9 0 -6.924171 -0.956225 -1.508437 4 8 0 -0.782465 0.317880 -1.213059 5 7 0 -2.185519 1.986124 0.811787 6 7 0 1.563813 -1.043260 0.235920 7 7 0 -1.977172 2.728118 -0.296776 8 7 0 -3.799993 3.456461 0.806351 9 7 0 8.661266 0.770447 -1.745180 10 6 0 -1.503148 -0.183673 -0.114880 11 6 0 -0.863788 -1.545504 0.272723 12 6 0 -1.377441 0.813509 1.056472 13 6 0 -2.968399 -0.395089 -0.486710 14 6 0 -0.773881 -2.473127 -0.935655 15 6 0 0.492091 -1.363912 0.888192 16 6 0 -3.929419 -0.769897 0.444903 17 6 0 -3.407407 -0.218001 -1.795943 18 6 0 2.656645 -0.934453 1.064367 19 6 0 -5.260752 -0.965009 0.137142 20 6 0 -4.734538 -0.403528 -2.158102 21 6 0 -3.281066 2.423659 1.445428 22 6 0 2.397078 -1.182589 2.384946 23 6 0 -5.637964 -0.774176 -1.180000 24 6 0 3.953443 -0.572927 0.482729 25 6 0 -2.970384 3.596938 -0.251927 26 6 0 5.120790 -0.537321 1.252857 27 6 0 4.031255 -0.254725 -0.876994 28 6 0 6.331894 -0.191473 0.686093 29 6 0 5.237756 0.091782 -1.455202 30 6 0 6.396821 0.125687 -0.674843 31 6 0 7.646056 0.481574 -1.265311 32 1 0 -1.518434 -1.986333 1.025264 33 1 0 -0.334417 1.113620 1.139833 34 1 0 -1.701169 0.378205 1.996738 35 1 0 -0.098825 -2.050030 -1.675102 36 1 0 -1.754761 -2.608248 -1.388300 37 1 0 -0.394636 -3.447270 -0.632381 38 1 0 -1.022496 1.255033 -1.303285 39 1 0 -2.679157 0.066404 -2.540511 40 1 0 -5.972090 -1.251225 0.896122 41 1 0 -5.068073 -0.265276 -3.175526 42 1 0 -3.649190 1.970897 2.350794 43 1 0 3.071648 -1.160830 3.223302 44 1 0 -3.091772 4.355841 -1.006464 45 1 0 5.088245 -0.786780 2.303856 46 1 0 3.129424 -0.282641 -1.469901 47 1 0 7.228744 -0.167683 1.287766 48 1 0 5.289373 0.336943 -2.506118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431861 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941964 3.367660 6.041166 2.975164 0.000000 6 N 2.557707 5.335706 8.665808 3.075266 4.854512 7 N 5.853837 4.486866 6.286120 2.841856 1.350139 8 N 7.008924 4.507982 5.881372 4.799394 2.183677 9 N 9.329283 12.819189 15.682579 9.469531 11.210205 10 C 3.787826 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544478 2.883051 6.362148 2.398002 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145840 6.360436 2.804772 4.993115 15 C 1.743646 4.156815 7.804549 2.977948 4.289309 16 C 5.209059 1.352301 3.580335 3.719599 3.281987 17 C 6.196664 3.606410 3.604895 2.741759 3.626490 18 C 2.533757 6.249315 9.920275 4.310741 5.660400 19 C 6.519250 2.334272 2.339866 4.850144 4.315250 20 C 7.350509 4.101348 2.349901 4.127035 4.585649 21 C 5.786111 3.395722 5.781103 4.212466 1.339089 22 C 1.710648 5.994118 10.104225 5.030561 5.789281 23 C 7.460989 3.583894 1.339904 4.976902 4.848283 24 C 3.971891 7.622820 11.064997 5.108626 6.659120 25 C 6.973042 4.994427 6.159752 4.057460 2.083800 26 C 4.693866 8.700598 12.364519 6.454497 7.742382 27 C 4.962489 8.054201 10.996008 4.859292 6.820679 28 C 6.064791 9.972724 13.458234 7.381078 8.792272 29 C 6.276923 9.412164 12.207114 6.029330 7.989543 30 C 6.749113 10.296834 13.390827 7.201997 8.906619 31 C 8.172088 11.684914 14.643015 8.430272 10.160604 32 H 2.789243 2.394173 6.058281 3.295624 4.033731 33 H 3.239392 3.871459 7.397463 2.523896 2.072549 34 H 3.183838 2.296485 6.430141 3.339229 2.055263 35 H 4.385296 4.978225 6.914444 2.507557 5.179715 36 H 4.821294 3.967522 5.428298 3.088413 5.112161 37 H 3.909536 4.672829 7.043267 3.829354 5.900394 38 H 5.132293 4.527159 6.305674 0.971603 2.522032 39 H 6.390076 4.478773 4.486769 2.328693 3.894471 40 H 6.937030 2.573825 2.602958 5.817469 4.982535 41 H 8.298025 5.180707 2.588763 4.749504 5.410784 42 H 5.647590 2.985724 5.846983 4.863294 2.123937 43 H 2.442975 6.797369 11.061086 6.059873 6.584568 44 H 7.926600 5.987980 6.569422 4.656255 3.121360 45 H 4.423411 8.665449 12.603985 6.932114 7.926091 46 H 4.890315 7.443458 10.076208 3.966039 6.213052 47 H 6.762498 10.822957 14.448030 8.406507 9.669219 48 H 7.097246 9.893135 12.322269 6.208025 8.342799 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588684 10.913602 13.000306 0.000000 10 C 3.204403 2.955725 4.401674 10.338449 0.000000 11 C 2.479284 4.452841 5.824578 10.008107 1.553577 12 C 3.573776 2.420058 3.593955 10.422416 1.543450 13 C 4.635005 3.282229 4.147046 11.755481 1.526406 14 C 2.980255 5.376711 6.881275 10.009900 2.539114 15 C 1.294938 4.924035 6.454818 8.844521 2.525885 16 C 5.503998 4.073998 4.243759 12.872236 2.558086 17 C 5.433465 3.601761 4.519704 12.109189 2.540345 18 C 1.375662 6.061304 7.812482 6.845123 4.388414 19 C 6.825728 4.960783 4.704365 14.155477 3.846243 20 C 6.768295 4.568895 4.955893 13.453486 3.829487 21 C 6.079086 2.197296 1.320751 12.471262 3.520474 22 C 2.309125 6.451304 7.900407 7.753215 4.739064 23 C 7.344578 5.142717 5.022152 14.393515 4.310438 24 C 2.447950 6.832036 8.743939 5.378831 5.503003 25 C 6.506026 1.320352 1.352013 12.062924 4.057657 26 C 3.733929 7.965269 9.784172 4.820109 6.772911 27 C 2.819333 6.733142 8.828080 4.820967 5.587082 28 C 4.864442 8.861750 10.769262 3.501764 7.875881 29 C 4.200723 7.768360 9.905382 3.502155 6.878381 30 C 5.055086 8.777206 10.828804 2.586320 7.925829 31 C 6.447674 9.929327 12.006405 1.159471 9.245214 32 H 3.318538 4.917751 5.905712 10.904196 2.133013 33 H 3.012053 2.714608 4.196467 9.453220 2.150164 34 H 3.972550 3.295220 3.911233 11.024331 2.194049 35 H 2.725794 5.315888 7.083622 9.203216 2.808862 36 H 4.012506 5.451394 6.766104 10.956119 2.750177 37 H 3.220051 6.383765 7.831213 10.051707 3.485351 38 H 3.786859 2.023473 4.124480 9.705943 1.926969 39 H 5.190637 3.551316 4.893899 11.390058 2.707254 40 H 7.567625 5.763466 5.185400 15.006623 4.704597 41 H 7.498342 5.176995 5.595954 13.842448 4.699245 42 H 6.382260 3.221592 2.148243 13.029406 3.914999 43 H 3.348408 7.280484 8.624412 7.723954 5.746917 44 H 7.236593 2.096538 2.144005 12.309941 4.891404 45 H 4.094358 8.308906 9.962348 5.620154 7.047020 46 H 2.437110 6.043030 8.196281 5.637912 4.827691 47 H 5.827904 9.779843 11.618917 3.482953 8.843846 48 H 4.827373 7.962511 10.164665 3.483765 7.219931 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483203 17 C 3.537179 3.649800 1.392184 3.572275 4.870705 18 C 3.659718 4.396509 5.859854 4.258652 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711234 4.804660 2.431639 4.632971 6.125348 21 C 4.792987 2.523422 3.431656 5.994501 5.375213 22 C 3.902107 4.471717 6.136360 4.769367 2.429429 23 C 5.049565 5.067011 2.784050 5.158047 6.496367 24 C 4.918915 5.538024 6.991662 5.288683 3.573656 25 C 5.581910 3.463647 3.998926 6.491363 6.156187 26 C 6.147542 6.640054 8.275344 6.579063 4.716046 27 C 5.191282 5.842380 7.011932 5.292833 4.107537 28 C 7.333629 7.783381 9.376160 7.637280 5.959761 29 C 6.549448 7.112681 8.277440 6.556559 5.489251 30 C 7.510473 7.994354 9.381575 7.631567 6.287115 31 C 8.882119 9.323323 10.679018 8.929404 7.695623 32 H 1.090509 2.803564 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443793 4.167197 2.623852 34 H 2.715528 1.085537 2.893333 4.193911 3.012347 35 H 2.152612 4.158871 3.519313 1.086965 2.718532 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727418 38 H 3.217452 2.426805 2.678851 3.754483 3.735695 39 H 3.715925 3.897552 2.124791 3.557366 4.884529 40 H 5.154607 5.039805 3.415750 5.645337 6.465168 41 H 5.586181 5.717897 3.413973 5.322754 6.973968 42 H 4.943877 2.859311 3.756700 6.230369 5.514559 43 H 4.933715 5.327998 7.129707 5.814391 3.485412 44 H 6.436312 4.443281 4.780868 7.211965 7.010661 45 H 6.334656 6.776577 8.535233 6.906715 4.843740 46 H 4.536221 5.281661 6.177601 4.507708 3.699361 47 H 8.271504 8.665026 10.352885 8.619784 6.853694 48 H 7.009062 7.574006 8.532566 6.864830 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742952 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408843 4.183397 6.832170 4.136888 4.805310 22 C 6.630131 7.218192 1.368531 7.983879 8.491535 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885413 7.713652 1.466523 9.229006 9.082053 25 C 4.524883 4.138687 7.343678 5.119426 4.769640 26 C 9.089178 9.062410 2.503048 10.450079 10.429766 27 C 8.086108 7.495298 2.473957 9.374133 8.860164 28 C 10.280432 10.050631 3.768629 11.631386 11.428050 29 C 9.401595 8.657419 3.750136 10.671038 10.009298 30 C 10.425312 9.874100 4.258833 11.736607 11.242209 31 C 11.767864 11.088282 5.685662 13.063122 12.444259 32 H 2.762134 3.828110 4.305725 3.979549 4.793998 33 H 4.117597 4.453679 3.625845 5.440117 5.704313 34 H 2.948122 4.201325 4.645744 4.234732 5.203377 35 H 4.561427 3.783867 4.042502 5.577364 4.943085 36 H 3.386637 2.934398 5.317675 4.161632 3.785823 37 H 4.563283 4.567148 4.301572 5.516599 5.516061 38 H 3.950532 2.846110 4.892413 4.996622 4.154611 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859063 8.636187 1.078875 3.402707 41 H 3.828666 2.159468 8.837181 3.391242 1.079588 42 H 3.350059 4.695227 7.061127 4.014590 5.210185 43 H 7.542365 8.249842 2.210084 8.887723 9.511548 44 H 5.392708 4.652196 8.082070 5.858648 5.164934 45 H 9.207293 9.450289 2.733280 10.574883 10.795509 46 H 7.330154 6.545275 2.659115 8.569904 7.894943 47 H 11.206145 11.074272 4.641329 12.567704 12.451897 48 H 9.742676 8.743356 4.614766 10.953859 10.057246 21 22 23 24 25 21 C 0.000000 22 C 6.791836 0.000000 23 C 4.761721 8.799861 0.000000 24 C 7.889514 2.532270 9.736543 0.000000 25 C 2.086654 7.655497 5.204223 8.115841 0.000000 26 C 8.910425 3.019372 11.032936 1.398951 9.209971 27 C 8.126341 3.764535 9.687902 1.398626 8.015545 28 C 9.991221 4.398999 12.128452 2.417414 10.087830 29 C 9.296324 4.943704 10.913611 2.418031 9.005974 30 C 10.170433 5.203060 12.078948 2.792512 9.998648 31 C 11.424613 6.606480 13.343514 4.219360 11.110411 32 H 4.767750 4.222081 4.827323 5.677455 5.908662 33 H 3.239187 3.779411 6.088761 4.654242 3.879715 34 H 2.642706 4.402546 5.188256 5.930558 4.126457 35 H 6.314924 4.844169 5.705698 4.822753 6.493036 36 H 5.973250 5.788580 4.299591 6.342466 6.424439 37 H 6.864151 4.693262 5.910821 5.330208 7.509999 38 H 3.744629 5.589145 5.043356 5.593858 3.222443 39 H 4.669760 7.182498 3.363348 7.317110 4.217475 40 H 4.587823 8.500840 2.156269 9.957268 5.816609 41 H 5.637108 9.353545 2.136792 9.739879 5.278677 42 H 1.077124 6.819311 4.894605 8.231691 3.143079 43 H 7.507754 1.076271 9.767083 2.938356 8.439178 44 H 3.127448 8.503137 5.729771 8.726139 1.077030 45 H 9.004953 2.721327 11.277809 2.156389 9.523157 46 H 7.544374 4.025678 8.785940 2.139168 7.330911 47 H 10.825711 5.057553 13.115254 3.397044 10.980221 48 H 9.665481 5.881909 11.063447 3.397907 9.161470 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709409 2.447037 2.447019 1.426849 32 H 6.799318 6.116870 8.060038 7.491153 8.366734 33 H 5.700672 4.999905 6.807998 6.231169 7.041208 34 H 6.923198 6.443572 8.159193 7.755425 8.531034 35 H 6.172974 4.573582 7.098142 5.754547 6.922981 36 H 7.650990 6.267255 8.691254 7.495994 8.627381 37 H 6.514741 5.462663 7.588465 6.702669 7.674093 38 H 6.891034 5.291643 7.754808 6.369222 7.531044 39 H 8.694440 6.920985 9.574785 7.990998 9.265937 40 H 11.121552 10.208029 12.351324 11.532261 12.544073 41 H 11.112944 9.385155 12.036478 10.454527 11.740957 42 H 9.187447 8.623297 10.347421 9.848579 10.652775 43 H 2.910396 4.307470 4.243381 5.305606 5.282748 44 H 9.823123 8.485965 10.599448 9.368277 10.394112 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358956 3.320351 0.000000 34 H 9.900619 2.562849 1.772888 0.000000 35 H 8.158439 3.051447 4.241231 4.684682 0.000000 36 H 9.896337 2.503582 4.718171 4.514450 1.770872 37 H 8.971574 2.478920 4.893474 4.822194 1.768347 38 H 8.703072 4.021760 2.542101 3.481318 3.451791 39 H 10.411941 4.275016 4.487694 4.651915 3.447657 40 H 13.897060 4.515763 6.118435 4.701826 6.461000 41 H 12.878501 5.762692 6.552190 6.205033 5.489084 42 H 11.953112 4.685811 3.631677 2.541025 6.706772 43 H 6.615916 5.155742 4.595132 5.162642 5.902282 44 H 11.418314 6.842988 4.766718 5.174416 7.102112 45 H 4.570566 6.835344 5.862741 6.895481 6.658348 46 H 4.585395 5.543555 4.556144 5.982385 3.686103 47 H 2.667186 8.938094 7.672355 8.974630 8.124967 48 H 2.667298 8.013395 6.747088 8.315353 5.951546 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791239 0.000000 39 H 3.055465 4.604986 2.384972 0.000000 40 H 4.984572 6.186026 5.968015 4.938624 0.000000 41 H 4.434156 6.199491 4.709918 2.494029 4.285751 42 H 6.207919 6.989133 4.556784 5.337877 4.230131 43 H 6.830528 5.666500 6.564175 8.234039 9.338797 44 H 7.101545 8.264564 3.739654 4.574147 6.584470 45 H 7.986018 6.764738 7.383876 9.193930 11.159231 46 H 5.410209 4.809918 4.430648 5.916726 9.453770 47 H 9.686127 8.518133 8.764738 10.624359 13.251018 48 H 7.716442 7.080898 6.490715 7.973195 11.870891 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392405 7.465832 0.000000 44 H 5.474059 4.155701 9.290443 0.000000 45 H 11.551900 9.162410 2.247656 10.213591 0.000000 46 H 8.373077 8.100973 4.775009 7.773903 4.281633 47 H 13.082134 11.137011 4.691918 11.499514 2.448971 48 H 10.396512 10.303267 6.323597 9.415099 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899125 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652141019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253946089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 566. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3320 1623. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003354 -0.000002156 2 9 0.000000368 -0.000003457 -0.000000935 3 9 0.000000109 -0.000000151 -0.000000597 4 8 -0.000000127 0.000001304 0.000000526 5 7 -0.000000484 -0.000001855 0.000002866 6 7 0.000000374 0.000000114 -0.000001474 7 7 -0.000001077 -0.000000239 0.000004234 8 7 -0.000001039 -0.000002036 0.000004856 9 7 -0.000000390 0.000005179 0.000000441 10 6 0.000000134 -0.000000320 0.000000005 11 6 0.000000494 -0.000000593 -0.000001843 12 6 -0.000000231 -0.000001661 0.000001448 13 6 0.000000014 -0.000000318 -0.000000311 14 6 0.000000657 0.000000971 -0.000003179 15 6 0.000000387 -0.000000960 -0.000001618 16 6 0.000000236 -0.000001895 -0.000000438 17 6 -0.000000061 0.000001326 0.000000169 18 6 0.000000220 -0.000000652 -0.000001321 19 6 0.000000334 -0.000001829 -0.000000708 20 6 -0.000000112 0.000001407 -0.000000025 21 6 -0.000000463 -0.000003150 0.000003775 22 6 0.000000609 -0.000002412 -0.000001621 23 6 0.000000169 -0.000000146 -0.000000613 24 6 0.000000224 0.000000580 -0.000000943 25 6 -0.000001320 -0.000000521 0.000005260 26 6 0.000000332 -0.000000094 -0.000000995 27 6 0.000000017 0.000002506 -0.000000643 28 6 0.000000139 0.000001090 -0.000000794 29 6 -0.000000061 0.000003661 -0.000000072 30 6 -0.000000116 0.000002980 -0.000000176 31 6 -0.000000504 0.000003899 0.000000360 32 1 0.000000662 -0.000001910 -0.000002441 33 1 -0.000000304 -0.000001680 0.000001756 34 1 -0.000000004 -0.000003270 0.000000718 35 1 0.000000483 0.000002245 -0.000002649 36 1 0.000000673 0.000001340 -0.000003266 37 1 0.000000991 0.000000735 -0.000004509 38 1 -0.000000616 0.000001398 0.000001903 39 1 -0.000000264 0.000002609 0.000000464 40 1 0.000000413 -0.000003107 -0.000001076 41 1 -0.000000196 0.000002702 0.000000180 42 1 -0.000000513 -0.000004404 0.000003141 43 1 0.000000616 -0.000003407 -0.000001698 44 1 -0.000001466 0.000000368 0.000006286 45 1 0.000000376 -0.000001560 -0.000001309 46 1 -0.000000058 0.000002992 -0.000000489 47 1 0.000000085 0.000000502 -0.000000681 48 1 -0.000000355 0.000005074 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001870 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 0.000000061 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 19 20 68 DE= -6.00D-11 DEPred=-2.80D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00253 0.00343 0.00364 0.00637 Eigenvalues --- 0.00790 0.00992 0.01382 0.01494 0.01590 Eigenvalues --- 0.01735 0.01867 0.01951 0.02106 0.02123 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02234 Eigenvalues --- 0.02236 0.02246 0.02258 0.02284 0.02285 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02482 Eigenvalues --- 0.02516 0.02539 0.02778 0.03203 0.04037 Eigenvalues --- 0.04924 0.04961 0.05170 0.05539 0.05670 Eigenvalues --- 0.05751 0.05867 0.05964 0.06322 0.06574 Eigenvalues --- 0.07713 0.08211 0.08515 0.09277 0.12307 Eigenvalues --- 0.15063 0.15308 0.15535 0.15891 0.15992 Eigenvalues --- 0.15996 0.16001 0.16004 0.16004 0.16009 Eigenvalues --- 0.16032 0.16061 0.16089 0.16727 0.17257 Eigenvalues --- 0.17825 0.19572 0.20267 0.21949 0.22062 Eigenvalues --- 0.22599 0.22989 0.23162 0.23909 0.24048 Eigenvalues --- 0.24245 0.24549 0.24738 0.25000 0.25052 Eigenvalues --- 0.25183 0.25880 0.26484 0.27026 0.27914 Eigenvalues --- 0.28773 0.29430 0.29976 0.30609 0.31781 Eigenvalues --- 0.33260 0.34039 0.34226 0.34921 0.34975 Eigenvalues --- 0.35049 0.35098 0.35374 0.35591 0.35784 Eigenvalues --- 0.35937 0.35951 0.35982 0.36034 0.36079 Eigenvalues --- 0.36172 0.36381 0.36530 0.36597 0.36864 Eigenvalues --- 0.37353 0.41400 0.42390 0.43009 0.43331 Eigenvalues --- 0.43737 0.44631 0.45979 0.46313 0.47054 Eigenvalues --- 0.47241 0.47497 0.48124 0.48354 0.48367 Eigenvalues --- 0.48676 0.49963 0.50418 0.51048 0.52910 Eigenvalues --- 0.53449 0.53896 0.56067 0.57267 0.60945 Eigenvalues --- 0.64466 0.66050 1.28106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.17353424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51619 0.48381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 A30 1.91629 0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 0.00000 2.11743 A38 2.17898 -0.00000 -0.00000 0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 -0.00000 0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 -0.00000 0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 -0.00000 0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 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 0.000032 0.000004 NO Predicted change in Energy=-2.352088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568462 2.601292 2 9 0 -3.556834 -0.948630 1.732522 3 9 0 -6.924173 -0.956227 -1.508430 4 8 0 -0.782463 0.317863 -1.213066 5 7 0 -2.185510 1.986127 0.811771 6 7 0 1.563810 -1.043262 0.235926 7 7 0 -1.977165 2.728111 -0.296799 8 7 0 -3.799975 3.456474 0.806333 9 7 0 8.661251 0.770482 -1.745176 10 6 0 -1.503146 -0.183679 -0.114882 11 6 0 -0.863791 -1.545509 0.272731 12 6 0 -1.377435 0.813512 1.056462 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773886 -2.473140 -0.935641 15 6 0 0.492089 -1.363916 0.888199 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407405 -0.218018 -1.795944 18 6 0 2.656644 -0.934459 1.064371 19 6 0 -5.260753 -0.964999 0.137148 20 6 0 -4.734537 -0.403545 -2.158102 21 6 0 -3.281050 2.423674 1.445415 22 6 0 2.397079 -1.182600 2.384950 23 6 0 -5.637965 -0.774179 -1.179995 24 6 0 3.953440 -0.572927 0.482732 25 6 0 -2.970372 3.596938 -0.251951 26 6 0 5.120797 -0.537374 1.252847 27 6 0 4.031238 -0.254666 -0.876978 28 6 0 6.331898 -0.191517 0.686083 29 6 0 5.237737 0.091850 -1.455185 30 6 0 6.396812 0.125703 -0.674838 31 6 0 7.646044 0.481600 -1.265306 32 1 0 -1.518438 -1.986330 1.025275 33 1 0 -0.334410 1.113619 1.139822 34 1 0 -1.701165 0.378215 1.996732 35 1 0 -0.098827 -2.050051 -1.675090 36 1 0 -1.754766 -2.608260 -1.388286 37 1 0 -0.394646 -3.447283 -0.632359 38 1 0 -1.022495 1.255016 -1.303302 39 1 0 -2.679155 0.066377 -2.540515 40 1 0 -5.972092 -1.251205 0.896131 41 1 0 -5.068072 -0.265303 -3.175527 42 1 0 -3.649172 1.970921 2.350787 43 1 0 3.071651 -1.160841 3.223304 44 1 0 -3.091759 4.355836 -1.006493 45 1 0 5.088261 -0.786884 2.303835 46 1 0 3.129399 -0.282543 -1.469874 47 1 0 7.228757 -0.167768 1.287746 48 1 0 5.289344 0.337058 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521010 4.240003 6.279423 0.000000 5 N 4.941978 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665806 3.075262 4.854503 7 N 5.853852 4.486861 6.286118 2.841857 1.350139 8 N 7.008937 4.507980 5.881384 4.799399 2.183677 9 N 9.329282 12.819178 15.682571 9.469517 11.210174 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544491 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145845 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289309 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249314 9.920273 4.310741 5.660396 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585653 21 C 5.786123 3.395721 5.781114 4.212469 1.339089 22 C 1.710648 5.994121 10.104227 5.030566 5.789288 23 C 7.460992 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622816 11.064994 5.108621 6.659109 25 C 6.973056 4.994423 6.159756 4.057464 2.083801 26 C 4.693866 8.700603 12.364521 6.454505 7.742398 27 C 4.962488 8.054186 10.995997 4.859266 6.820629 28 C 6.064791 9.972726 13.458235 7.381082 8.792279 29 C 6.276922 9.412149 12.207103 6.029305 7.989492 30 C 6.749111 10.296826 13.390821 7.201986 8.906595 31 C 8.172087 11.684905 14.643008 8.430259 10.160576 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239407 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978229 6.914447 2.507558 5.179716 36 H 4.821290 3.967527 5.428298 3.088410 5.112161 37 H 3.909526 4.672832 7.043264 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937034 2.573825 2.602957 5.817469 4.982533 41 H 8.298027 5.180707 2.588764 4.749504 5.410790 42 H 5.647600 2.985724 5.846998 4.863298 2.123937 43 H 2.442975 6.797372 11.061088 6.059880 6.584576 44 H 7.926615 5.987976 6.569425 4.656259 3.121360 45 H 4.423411 8.665461 12.603992 6.932132 7.926134 46 H 4.890312 7.443435 10.076192 3.965993 6.212972 47 H 6.762499 10.822963 14.448034 8.406518 9.669242 48 H 7.097245 9.893113 12.322252 6.207988 8.342726 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588683 10.913570 13.000266 0.000000 10 C 3.204398 2.955725 4.401678 10.338436 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573767 2.420059 3.593955 10.422392 1.543450 13 C 4.635001 3.282228 4.147054 11.755470 1.526407 14 C 2.980258 5.376711 6.881280 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503996 4.073994 4.243763 12.872226 2.558087 17 C 5.433461 3.601763 4.519718 12.109178 2.540345 18 C 1.375662 6.061303 7.812477 6.845122 4.388412 19 C 6.825726 4.960779 4.704371 14.155467 3.846244 20 C 6.768292 4.568897 4.955909 13.453475 3.829488 21 C 6.079077 2.197296 1.320752 12.471226 3.520477 22 C 2.309125 6.451315 7.900413 7.753214 4.739068 23 C 7.344576 5.142716 5.022164 14.393505 4.310439 24 C 2.447950 6.832027 8.743925 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062886 4.057660 26 C 3.733927 7.965291 9.784189 4.820109 6.772917 27 C 2.819334 6.733088 8.828023 4.820966 5.587060 28 C 4.864440 8.861762 10.769268 3.501764 7.875883 29 C 4.200724 7.768304 9.905322 3.502154 6.878360 30 C 5.055085 8.777182 10.828774 2.586320 7.925819 31 C 6.447673 9.929299 12.006370 1.159471 9.245202 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012043 2.714611 4.196466 9.453194 2.150165 34 H 3.972542 3.295220 3.911232 11.024310 2.194048 35 H 2.725796 5.315889 7.083628 9.203222 2.808863 36 H 4.012509 5.451392 6.766110 10.956125 2.750176 37 H 3.220060 6.383765 7.831217 10.051726 3.485350 38 H 3.786856 2.023475 4.124484 9.705925 1.926968 39 H 5.190633 3.551321 4.893914 11.390045 2.707253 40 H 7.567624 5.763461 5.185403 15.006614 4.704598 41 H 7.498339 5.176998 5.595972 13.842438 4.699245 42 H 6.382250 3.221592 2.148243 13.029370 3.915003 43 H 3.348409 7.280496 8.624418 7.723952 5.746921 44 H 7.236587 2.096538 2.144005 12.309902 4.891406 45 H 4.094354 8.308955 9.962396 5.620155 7.047035 46 H 2.437113 6.042942 8.196194 5.637911 4.827655 47 H 5.827902 9.779872 11.618942 3.482954 8.843854 48 H 4.827374 7.962428 10.164577 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396506 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815359 20 C 4.711232 4.804662 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431663 5.994505 5.375212 22 C 3.902108 4.471723 6.136363 4.769364 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496366 24 C 4.918915 5.538015 6.991658 5.288686 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147540 6.640066 8.275348 6.579054 4.716045 27 C 5.191282 5.842341 7.011915 5.292852 4.107537 28 C 7.333627 7.783385 9.376162 7.637274 5.959760 29 C 6.549449 7.112642 8.277423 6.556578 5.489251 30 C 7.510472 7.994336 9.381567 7.631573 6.287114 31 C 8.882118 9.323302 10.679008 8.929412 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715922 3.897554 2.124791 3.557361 4.884527 40 H 5.154608 5.039805 3.415750 5.645340 6.465168 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756709 6.230374 5.514557 43 H 4.933716 5.328006 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776610 8.535245 6.906695 4.843737 46 H 4.536223 5.281597 6.177574 4.507744 3.699362 47 H 8.271502 8.665042 10.352891 8.619773 6.853693 48 H 7.009064 7.573951 8.532541 6.864859 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183409 6.832164 4.136894 4.805323 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885410 7.713648 1.466523 9.229003 9.082050 25 C 4.524882 4.138696 7.343675 5.119426 4.769649 26 C 9.089182 9.062414 2.503048 10.450082 10.429769 27 C 8.086093 7.495283 2.473957 9.374120 8.860150 28 C 10.280433 10.050631 3.768628 11.631387 11.428050 29 C 9.401580 8.657403 3.750135 10.671024 10.009284 30 C 10.425304 9.874092 4.258832 11.736600 11.242202 31 C 11.767855 11.088273 5.685661 13.063114 12.444250 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625840 5.440117 5.704315 34 H 2.948121 4.201326 4.645740 4.234731 5.203378 35 H 4.561431 3.783866 4.042500 5.577368 4.943086 36 H 3.386640 2.934393 5.317675 4.161635 3.785819 37 H 4.563285 4.567143 4.301575 5.516599 5.516057 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350066 4.695240 7.061120 4.014600 5.210200 43 H 7.542368 8.249845 2.210084 8.887726 9.511551 44 H 5.392707 4.652204 8.082069 5.858646 5.164942 45 H 9.207304 9.450299 2.733279 10.574892 10.795517 46 H 7.330130 6.545250 2.659115 8.569884 7.894922 47 H 11.206151 11.074277 4.641329 12.567709 12.451902 48 H 9.742655 8.743333 4.614766 10.953840 10.057225 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761732 8.799862 0.000000 24 C 7.889500 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204227 8.115830 0.000000 26 C 8.910438 3.019373 11.032939 1.398951 9.209992 27 C 8.126289 3.764533 9.687889 1.398626 8.015488 28 C 9.991225 4.398999 12.128453 2.417414 10.087840 29 C 9.296269 4.943703 10.913598 2.418031 9.005913 30 C 10.170406 5.203059 12.078941 2.792512 9.998621 31 C 11.424581 6.606479 13.343506 4.219360 11.110378 32 H 4.767752 4.222082 4.827321 5.677456 5.908664 33 H 3.239185 3.779418 6.088763 4.654230 3.879717 34 H 2.642705 4.402552 5.188256 5.930549 4.126456 35 H 6.314928 4.844166 5.705701 4.822754 6.493041 36 H 5.973255 5.788578 4.299590 6.342468 6.424441 37 H 6.864154 4.693258 5.910819 5.330216 7.510001 38 H 3.744633 5.589156 5.043351 5.593855 3.222446 39 H 4.669772 7.182500 3.363347 7.317106 4.217487 40 H 4.587827 8.500842 2.156269 9.957266 5.816607 41 H 5.637123 9.353546 2.136792 9.739875 5.278688 42 H 1.077124 6.819312 4.894618 8.231676 3.143079 43 H 7.507759 1.076271 9.767085 2.938355 8.439188 44 H 3.127449 8.503147 5.729775 8.726129 1.077030 45 H 9.004995 2.721329 11.277817 2.156389 9.523209 46 H 7.544294 4.025676 8.785921 2.139168 7.330819 47 H 10.825732 5.057554 13.115259 3.397044 10.980251 48 H 9.665403 5.881907 11.063429 3.397907 9.161379 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700687 4.999857 6.808004 6.231123 7.041187 34 H 6.923209 6.443538 8.159197 7.755391 8.531018 35 H 6.172963 4.573601 7.098134 5.754565 6.922986 36 H 7.650981 6.267271 8.691248 7.496010 8.627385 37 H 6.514729 5.462700 7.588459 6.702705 7.674108 38 H 6.891051 5.291608 7.754818 6.369186 7.531031 39 H 8.694444 6.920968 9.574786 7.990980 9.265929 40 H 11.121555 10.208018 12.351325 11.532249 12.544067 41 H 11.112946 9.385142 12.036478 10.454513 11.740950 42 H 9.187457 8.623248 10.347421 9.848527 10.652747 43 H 2.910397 4.307467 4.243382 5.305603 5.282746 44 H 9.823146 8.485906 10.599460 9.368213 10.394085 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358931 3.320351 0.000000 34 H 9.900601 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514449 1.770872 37 H 8.971591 2.478919 4.893473 4.822193 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275012 4.487697 4.651915 3.447655 40 H 13.897052 4.515764 6.118435 4.701824 6.461005 41 H 12.878492 5.762688 6.552192 6.205033 5.489084 42 H 11.953080 4.685813 3.631673 2.541023 6.706776 43 H 6.615914 5.155742 4.595140 5.162649 5.902278 44 H 11.418280 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835339 5.862780 6.895511 6.658327 46 H 4.585395 5.543559 4.556068 5.982333 3.686141 47 H 2.667186 8.938091 7.672374 8.974645 8.124953 48 H 2.667297 8.013399 6.747024 8.315306 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055456 4.604980 2.384970 0.000000 40 H 4.984577 6.186028 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207926 6.989136 4.556787 5.337889 4.230139 43 H 6.830526 5.666496 6.564187 8.234042 9.338800 44 H 7.101546 8.264567 3.739657 4.574159 6.584467 45 H 7.985999 6.764705 7.383910 9.193940 11.159240 46 H 5.410238 4.809980 4.430582 5.916698 9.453752 47 H 9.686115 8.518116 8.764759 10.624364 13.251023 48 H 7.716467 7.080950 6.490660 7.973169 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392407 7.465834 0.000000 44 H 5.474070 4.155702 9.290454 0.000000 45 H 11.551907 9.162447 2.247662 10.213646 0.000000 46 H 8.373057 8.100899 4.775005 7.773808 4.281633 47 H 13.082138 11.137028 4.691920 11.499547 2.448972 48 H 10.396493 10.303195 6.323593 9.415002 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653392564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255197736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2715 1891. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003303 -0.000001985 2 9 0.000000404 -0.000003471 -0.000000902 3 9 0.000000179 -0.000000136 -0.000000619 4 8 -0.000000199 0.000001350 0.000000613 5 7 -0.000000802 -0.000001819 0.000003265 6 7 0.000000310 0.000000164 -0.000001368 7 7 -0.000000696 -0.000000095 0.000003730 8 7 -0.000000918 -0.000002554 0.000005284 9 7 -0.000000315 0.000005100 0.000000448 10 6 0.000000021 -0.000000348 -0.000000004 11 6 0.000000461 -0.000000694 -0.000001914 12 6 -0.000000128 -0.000001986 0.000001328 13 6 0.000000074 -0.000000279 -0.000000046 14 6 0.000000681 0.000001037 -0.000003155 15 6 0.000000577 -0.000001008 -0.000001808 16 6 0.000000136 -0.000001863 -0.000000599 17 6 -0.000000093 0.000001376 0.000000069 18 6 0.000000254 -0.000000622 -0.000001483 19 6 0.000000357 -0.000001835 -0.000000788 20 6 -0.000000144 0.000001426 -0.000000060 21 6 -0.000000870 -0.000002822 0.000003638 22 6 0.000000521 -0.000002473 -0.000001583 23 6 0.000000109 -0.000000208 -0.000000366 24 6 0.000000252 0.000000608 -0.000000978 25 6 -0.000001313 -0.000000559 0.000005265 26 6 0.000000221 -0.000000069 -0.000000974 27 6 0.000000020 0.000002443 -0.000000552 28 6 0.000000096 0.000001113 -0.000000750 29 6 -0.000000038 0.000003595 -0.000000069 30 6 -0.000000003 0.000002972 -0.000000348 31 6 -0.000000664 0.000004024 0.000000370 32 1 0.000000674 -0.000001874 -0.000002432 33 1 -0.000000262 -0.000001638 0.000001668 34 1 -0.000000003 -0.000003240 0.000000781 35 1 0.000000472 0.000002230 -0.000002624 36 1 0.000000679 0.000001325 -0.000003260 37 1 0.000001000 0.000000738 -0.000004507 38 1 -0.000000550 0.000001487 0.000001920 39 1 -0.000000222 0.000002617 0.000000411 40 1 0.000000455 -0.000003100 -0.000001112 41 1 -0.000000198 0.000002713 0.000000165 42 1 -0.000000410 -0.000004310 0.000002983 43 1 0.000000600 -0.000003408 -0.000001667 44 1 -0.000001460 0.000000385 0.000006270 45 1 0.000000393 -0.000001495 -0.000001330 46 1 -0.000000058 0.000002943 -0.000000487 47 1 0.000000111 0.000000550 -0.000000646 48 1 -0.000000346 0.000005012 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000060 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 19 20 69 DE= 7.23D-11 DEPred=-2.35D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00115 0.00222 0.00329 0.00407 0.00633 Eigenvalues --- 0.00793 0.00988 0.01386 0.01491 0.01592 Eigenvalues --- 0.01734 0.01867 0.01950 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02234 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02288 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02482 Eigenvalues --- 0.02513 0.02540 0.02777 0.03211 0.04057 Eigenvalues --- 0.04923 0.04965 0.05212 0.05549 0.05672 Eigenvalues --- 0.05753 0.05848 0.05961 0.06348 0.06594 Eigenvalues --- 0.07730 0.08222 0.08554 0.09321 0.12318 Eigenvalues --- 0.15130 0.15307 0.15549 0.15887 0.15993 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16031 0.16063 0.16091 0.16688 0.17283 Eigenvalues --- 0.17906 0.19681 0.20207 0.21968 0.22068 Eigenvalues --- 0.22606 0.23134 0.23161 0.24044 0.24068 Eigenvalues --- 0.24228 0.24574 0.24740 0.24995 0.25046 Eigenvalues --- 0.25192 0.25887 0.26485 0.27061 0.27976 Eigenvalues --- 0.28816 0.29418 0.30005 0.30598 0.31900 Eigenvalues --- 0.33279 0.34003 0.34292 0.34883 0.34976 Eigenvalues --- 0.35056 0.35095 0.35373 0.35588 0.35782 Eigenvalues --- 0.35936 0.35939 0.35972 0.36031 0.36078 Eigenvalues --- 0.36163 0.36387 0.36531 0.36626 0.36853 Eigenvalues --- 0.37367 0.41479 0.42402 0.43014 0.43450 Eigenvalues --- 0.43790 0.44660 0.46115 0.46305 0.47078 Eigenvalues --- 0.47261 0.47500 0.48128 0.48357 0.48378 Eigenvalues --- 0.48666 0.50015 0.50461 0.50838 0.53035 Eigenvalues --- 0.53472 0.53985 0.55982 0.57279 0.61127 Eigenvalues --- 0.64415 0.66025 1.28113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.53987030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44976 0.55024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 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0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.210422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568443 2.601292 2 9 0 -3.556836 -0.948646 1.732516 3 9 0 -6.924168 -0.956234 -1.508443 4 8 0 -0.782464 0.317879 -1.213057 5 7 0 -2.185524 1.986126 0.811784 6 7 0 1.563813 -1.043258 0.235923 7 7 0 -1.977176 2.728119 -0.296780 8 7 0 -3.799997 3.456465 0.806346 9 7 0 8.661265 0.770444 -1.745185 10 6 0 -1.503148 -0.183672 -0.114878 11 6 0 -0.863788 -1.545501 0.272729 12 6 0 -1.377445 0.813513 1.056472 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773880 -2.473127 -0.935647 15 6 0 0.492092 -1.363907 0.888197 16 6 0 -3.929419 -0.769897 0.444903 17 6 0 -3.407403 -0.218006 -1.795944 18 6 0 2.656647 -0.934451 1.064369 19 6 0 -5.260752 -0.965011 0.137139 20 6 0 -4.734534 -0.403536 -2.158106 21 6 0 -3.281070 2.423663 1.445425 22 6 0 2.397081 -1.182584 2.384949 23 6 0 -5.637962 -0.774182 -1.180004 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970388 3.596939 -0.251933 26 6 0 5.120797 -0.537346 1.252850 27 6 0 4.031251 -0.254701 -0.876989 28 6 0 6.331900 -0.191499 0.686085 29 6 0 5.237752 0.091805 -1.455198 30 6 0 6.396821 0.125685 -0.674845 31 6 0 7.646056 0.481571 -1.265314 32 1 0 -1.518433 -1.986328 1.025272 33 1 0 -0.334421 1.113625 1.139837 34 1 0 -1.701175 0.378210 1.996738 35 1 0 -0.098824 -2.050033 -1.675095 36 1 0 -1.754760 -2.608250 -1.388291 37 1 0 -0.394636 -3.447270 -0.632369 38 1 0 -1.022499 1.255031 -1.303287 39 1 0 -2.679152 0.066398 -2.540511 40 1 0 -5.972091 -1.251227 0.896118 41 1 0 -5.068067 -0.265287 -3.175531 42 1 0 -3.649195 1.970902 2.350791 43 1 0 3.071652 -1.160823 3.223303 44 1 0 -3.091776 4.355841 -1.006470 45 1 0 5.088255 -0.786827 2.303845 46 1 0 3.129416 -0.282598 -1.469891 47 1 0 7.228755 -0.167729 1.287753 48 1 0 5.289364 0.336986 -2.506109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941968 3.367660 6.041166 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075265 4.854515 7 N 5.853840 4.486866 6.286120 2.841858 1.350139 8 N 7.008928 4.507984 5.881378 4.799397 2.183677 9 N 9.329282 12.819191 15.682575 9.469529 11.210209 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362148 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145839 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249319 9.920275 4.310740 5.660406 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585650 21 C 5.786115 3.395724 5.781108 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030560 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622824 11.064996 5.108625 6.659126 25 C 6.973045 4.994428 6.159755 4.057463 2.083801 26 C 4.693865 8.700606 12.364521 6.454502 7.742401 27 C 4.962489 8.054200 10.996003 4.859284 6.820671 28 C 6.064790 9.972732 13.458236 7.381082 8.792290 29 C 6.276923 9.412164 12.207109 6.029323 7.989536 30 C 6.749112 10.296837 13.390825 7.201996 8.906624 31 C 8.172087 11.684917 14.643012 8.430271 10.160609 32 H 2.789243 2.394173 6.058282 3.295624 4.033731 33 H 3.239393 3.871458 7.397464 2.523898 2.072549 34 H 3.183844 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978224 6.914440 2.507558 5.179716 36 H 4.821294 3.967518 5.428293 3.088414 5.112160 37 H 3.909535 4.672827 7.043262 3.829354 5.900394 38 H 5.132296 4.527159 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410785 42 H 5.647595 2.985725 5.846988 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059873 6.584574 44 H 7.926603 5.987981 6.569425 4.656258 3.121360 45 H 4.423410 8.665460 12.603990 6.932122 7.926120 46 H 4.890314 7.443453 10.076200 3.966023 6.213029 47 H 6.762498 10.822967 14.448033 8.406514 9.669244 48 H 7.097246 9.893132 12.322261 6.208015 8.342783 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588684 10.913606 13.000309 0.000000 10 C 3.204404 2.955726 4.401677 10.338449 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573780 2.420059 3.593955 10.422419 1.543450 13 C 4.635004 3.282230 4.147050 11.755480 1.526406 14 C 2.980254 5.376712 6.881277 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073998 4.243763 12.872236 2.558087 17 C 5.433463 3.601762 4.519710 12.109185 2.540345 18 C 1.375662 6.061309 7.812488 6.845122 4.388415 19 C 6.825728 4.960783 4.704370 14.155475 3.846244 20 C 6.768293 4.568897 4.955900 13.453481 3.829488 21 C 6.079090 2.197296 1.320752 12.471266 3.520475 22 C 2.309125 6.451309 7.900413 7.753214 4.739066 23 C 7.344577 5.142718 5.022158 14.393511 4.310439 24 C 2.447951 6.832042 8.743945 5.378830 5.503004 25 C 6.506030 1.320352 1.352012 12.062928 4.057659 26 C 3.733928 7.965289 9.784193 4.820108 6.772917 27 C 2.819334 6.733131 8.828069 4.820966 5.587077 28 C 4.864441 8.861768 10.769282 3.501764 7.875886 29 C 4.200724 7.768351 9.905373 3.502154 6.878377 30 C 5.055085 8.777211 10.828809 2.586319 7.925830 31 C 6.447673 9.929332 12.006410 1.159471 9.245214 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012059 2.714610 4.196466 9.453226 2.150165 34 H 3.972555 3.295220 3.911232 11.024337 2.194048 35 H 2.725793 5.315890 7.083625 9.203215 2.808862 36 H 4.012506 5.451394 6.766105 10.956118 2.750176 37 H 3.220051 6.383767 7.831215 10.051707 3.485350 38 H 3.786861 2.023476 4.124483 9.705945 1.926969 39 H 5.190634 3.551318 4.893904 11.390052 2.707253 40 H 7.567626 5.763466 5.185403 15.006623 4.704597 41 H 7.498340 5.176996 5.595961 13.842441 4.699245 42 H 6.382263 3.221592 2.148243 13.029410 3.915000 43 H 3.348409 7.280489 8.624417 7.723952 5.746919 44 H 7.236596 2.096538 2.144005 12.309944 4.891406 45 H 4.094356 8.308936 9.962381 5.620154 7.047029 46 H 2.437112 6.043003 8.196255 5.637911 4.827680 47 H 5.827903 9.779869 11.618945 3.482953 8.843854 48 H 4.827374 7.962491 10.164644 3.483763 7.219923 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537179 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396514 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431659 5.994502 5.375215 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067011 2.784050 5.158043 6.496367 24 C 4.918915 5.538030 6.991663 5.288682 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147541 6.640070 8.275348 6.579056 4.716045 27 C 5.191283 5.842375 7.011927 5.292839 4.107538 28 C 7.333628 7.783395 9.376164 7.637274 5.959761 29 C 6.549449 7.112677 8.277436 6.556564 5.489252 30 C 7.510472 7.994359 9.381575 7.631566 6.287115 31 C 8.882119 9.323328 10.679017 8.929404 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735696 39 H 3.715924 3.897552 2.124791 3.557365 4.884527 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586181 5.717897 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756703 6.230370 5.514561 43 H 4.933716 5.328004 7.129709 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334653 6.776600 8.535240 6.906703 4.843738 46 H 4.536223 5.281644 6.177592 4.507722 3.699363 47 H 8.271503 8.665045 10.352891 8.619776 6.853693 48 H 7.009064 7.573996 8.532559 6.864840 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183401 6.832175 4.136891 4.805315 22 C 6.630135 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713650 1.466523 9.229007 9.082052 25 C 4.524884 4.138691 7.343683 5.119427 4.769644 26 C 9.089184 9.062412 2.503048 10.450084 10.429768 27 C 8.086105 7.495292 2.473957 9.374130 8.860157 28 C 10.280437 10.050632 3.768628 11.631390 11.428050 29 C 9.401593 8.657413 3.750136 10.671034 10.009292 30 C 10.425313 9.874098 4.258832 11.736607 11.242206 31 C 11.767865 11.088279 5.685661 13.063122 12.444255 32 H 2.762135 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625851 5.440117 5.704314 34 H 2.948120 4.201324 4.645752 4.234730 5.203376 35 H 4.561425 3.783863 4.042500 5.577361 4.943081 36 H 3.386633 2.934395 5.317674 4.161627 3.785819 37 H 4.563281 4.567145 4.301570 5.516595 5.516058 38 H 3.950531 2.846106 4.892417 4.996620 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350062 4.695231 7.061133 4.014594 5.210189 43 H 7.542369 8.249843 2.210084 8.887728 9.511550 44 H 5.392710 4.652200 8.082075 5.858649 5.164939 45 H 9.207302 9.450293 2.733279 10.574890 10.795513 46 H 7.330146 6.545264 2.659115 8.569897 7.894933 47 H 11.206152 11.074275 4.641329 12.567710 12.451900 48 H 9.742671 8.743347 4.614766 10.953853 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761726 8.799863 0.000000 24 C 7.889520 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204226 8.115847 0.000000 26 C 8.910444 3.019372 11.032939 1.398951 9.209992 27 C 8.126332 3.764534 9.687897 1.398626 8.015534 28 C 9.991239 4.398998 12.128454 2.417414 10.087850 29 C 9.296316 4.943703 10.913607 2.418031 9.005963 30 C 10.170439 5.203059 12.078946 2.792512 9.998654 31 C 11.424618 6.606479 13.343512 4.219359 11.110416 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779415 6.088762 4.654249 3.879717 34 H 2.642705 4.402555 5.188255 5.930566 4.126456 35 H 6.314926 4.844168 5.705695 4.822751 6.493040 36 H 5.973250 5.788579 4.299586 6.342465 6.424440 37 H 6.864152 4.693261 5.910817 5.330206 7.510001 38 H 3.744631 5.589148 5.043352 5.593862 3.222445 39 H 4.669764 7.182497 3.363348 7.317107 4.217479 40 H 4.587826 8.500845 2.156269 9.957270 5.816610 41 H 5.637113 9.353545 2.136792 9.739876 5.278681 42 H 1.077124 6.819317 4.894609 8.231698 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439183 44 H 3.127448 8.503142 5.729775 8.726144 1.077030 45 H 9.004984 2.721327 11.277814 2.156389 9.523190 46 H 7.544352 4.025677 8.785931 2.139168 7.330883 47 H 10.825737 5.057553 13.115258 3.397043 10.980249 48 H 9.665464 5.881908 11.063440 3.397907 9.161448 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700690 4.999899 6.808015 6.231166 7.041215 34 H 6.923215 6.443570 8.159208 7.755424 8.531041 35 H 6.172967 4.573588 7.098136 5.754552 6.922980 36 H 7.650984 6.267260 8.691248 7.495999 8.627380 37 H 6.514730 5.462674 7.588455 6.702678 7.674093 38 H 6.891047 5.291635 7.754820 6.369216 7.531047 39 H 8.694441 6.920977 9.574785 7.990990 9.265933 40 H 11.121557 10.208027 12.351329 11.532259 12.544074 41 H 11.112944 9.385148 12.036477 10.454519 11.740952 42 H 9.187466 8.623289 10.347438 9.848572 10.652780 43 H 2.910396 4.307469 4.243381 5.305604 5.282746 44 H 9.823144 8.485952 10.599468 9.368265 10.394117 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358962 3.320349 0.000000 34 H 9.900626 2.562847 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514447 1.770872 37 H 8.971574 2.478920 4.893475 4.822193 1.768347 38 H 8.703075 4.021760 2.542106 3.481320 3.451791 39 H 10.411936 4.275017 4.487696 4.651914 3.447654 40 H 13.897060 4.515764 6.118435 4.701824 6.460997 41 H 12.878496 5.762693 6.552191 6.205031 5.489080 42 H 11.953117 4.685810 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595136 5.162651 5.902281 44 H 11.418318 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835341 5.862768 6.895505 6.658336 46 H 4.585395 5.543558 4.556126 5.982374 3.686118 47 H 2.667186 8.938092 7.672377 8.974651 8.124958 48 H 2.667297 8.013398 6.747077 8.315346 5.951556 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055463 4.604985 2.384968 0.000000 40 H 4.984568 6.186023 5.968013 4.938623 0.000000 41 H 4.434152 6.199487 4.709914 2.494029 4.285751 42 H 6.207918 6.989133 4.556786 5.337880 4.230134 43 H 6.830527 5.666499 6.564179 8.234038 9.338803 44 H 7.101546 8.264566 3.739656 4.574151 6.584472 45 H 7.986007 6.764718 7.383895 9.193933 11.159239 46 H 5.410221 4.809941 4.430627 5.916713 9.453764 47 H 9.686118 8.518119 8.764754 10.624361 13.251025 48 H 7.716451 7.080915 6.490701 7.973184 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474064 4.155702 9.290447 0.000000 45 H 11.551902 9.162440 2.247658 10.213625 0.000000 46 H 8.373066 8.100953 4.775007 7.773873 4.281633 47 H 13.082135 11.137036 4.691918 11.499543 2.448972 48 H 10.396502 10.303252 6.323594 9.415075 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648726656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250531811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003281 -0.000002120 2 9 0.000000400 -0.000003464 -0.000000839 3 9 0.000000141 -0.000000145 -0.000000604 4 8 -0.000000223 0.000001407 0.000000647 5 7 -0.000000461 -0.000001760 0.000002856 6 7 0.000000314 0.000000190 -0.000001438 7 7 -0.000001035 -0.000000334 0.000004067 8 7 -0.000001143 -0.000002196 0.000004993 9 7 -0.000000417 0.000005099 0.000000495 10 6 0.000000031 -0.000000322 0.000000005 11 6 0.000000499 -0.000000595 -0.000001898 12 6 -0.000000240 -0.000001797 0.000001361 13 6 0.000000041 -0.000000278 -0.000000250 14 6 0.000000678 0.000001011 -0.000003169 15 6 0.000000410 -0.000001104 -0.000001696 16 6 0.000000296 -0.000001854 -0.000000576 17 6 -0.000000122 0.000001344 0.000000130 18 6 0.000000366 -0.000000621 -0.000001278 19 6 0.000000238 -0.000001853 -0.000000746 20 6 -0.000000047 0.000001423 -0.000000013 21 6 -0.000000588 -0.000003052 0.000003728 22 6 0.000000545 -0.000002492 -0.000001652 23 6 0.000000127 -0.000000154 -0.000000558 24 6 0.000000163 0.000000587 -0.000000943 25 6 -0.000001101 -0.000000588 0.000005318 26 6 0.000000302 -0.000000095 -0.000000991 27 6 -0.000000036 0.000002462 -0.000000559 28 6 0.000000073 0.000001063 -0.000000671 29 6 -0.000000138 0.000003629 -0.000000143 30 6 -0.000000084 0.000002936 -0.000000167 31 6 -0.000000309 0.000004097 0.000000193 32 1 0.000000671 -0.000001877 -0.000002426 33 1 -0.000000313 -0.000001661 0.000001673 34 1 0.000000015 -0.000003258 0.000000784 35 1 0.000000480 0.000002235 -0.000002636 36 1 0.000000682 0.000001327 -0.000003260 37 1 0.000001007 0.000000723 -0.000004507 38 1 -0.000000517 0.000001419 0.000001915 39 1 -0.000000271 0.000002580 0.000000456 40 1 0.000000422 -0.000003102 -0.000001073 41 1 -0.000000198 0.000002698 0.000000190 42 1 -0.000000498 -0.000004364 0.000003152 43 1 0.000000586 -0.000003401 -0.000001698 44 1 -0.000001493 0.000000387 0.000006282 45 1 0.000000393 -0.000001541 -0.000001335 46 1 -0.000000080 0.000002985 -0.000000501 47 1 0.000000107 0.000000511 -0.000000670 48 1 -0.000000349 0.000005076 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000028 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 19 20 70 DE= -3.59D-11 DEPred=-2.21D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00255 0.00336 0.00354 0.00641 Eigenvalues --- 0.00777 0.00993 0.01381 0.01495 0.01590 Eigenvalues --- 0.01728 0.01867 0.01951 0.02105 0.02123 Eigenvalues --- 0.02179 0.02185 0.02191 0.02224 0.02235 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02286 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02486 Eigenvalues --- 0.02514 0.02540 0.02786 0.03201 0.04018 Eigenvalues --- 0.04931 0.04967 0.05173 0.05540 0.05670 Eigenvalues --- 0.05751 0.05870 0.05967 0.06341 0.06516 Eigenvalues --- 0.07714 0.08148 0.08535 0.09281 0.12338 Eigenvalues --- 0.14957 0.15310 0.15540 0.15901 0.15992 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16033 0.16067 0.16091 0.16715 0.17259 Eigenvalues --- 0.17811 0.19596 0.20231 0.21974 0.22063 Eigenvalues --- 0.22546 0.22890 0.23166 0.23847 0.24050 Eigenvalues --- 0.24245 0.24566 0.24737 0.25001 0.25055 Eigenvalues --- 0.25182 0.25884 0.26483 0.27017 0.27869 Eigenvalues --- 0.28788 0.29442 0.29962 0.30652 0.31710 Eigenvalues --- 0.33287 0.34049 0.34232 0.34926 0.34975 Eigenvalues --- 0.35053 0.35108 0.35371 0.35614 0.35788 Eigenvalues --- 0.35938 0.35953 0.35985 0.36032 0.36076 Eigenvalues --- 0.36169 0.36383 0.36532 0.36607 0.36884 Eigenvalues --- 0.37476 0.41498 0.42418 0.43008 0.43330 Eigenvalues --- 0.43742 0.44577 0.45930 0.46274 0.47073 Eigenvalues --- 0.47262 0.47490 0.48129 0.48352 0.48359 Eigenvalues --- 0.48677 0.49997 0.50454 0.51093 0.52933 Eigenvalues --- 0.53439 0.53862 0.56094 0.57228 0.60829 Eigenvalues --- 0.64311 0.66058 1.28129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.59741621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68430 0.31570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 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-0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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=-3.863127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568451 2.601291 2 9 0 -3.556835 -0.948639 1.732519 3 9 0 -6.924170 -0.956230 -1.508438 4 8 0 -0.782463 0.317873 -1.213061 5 7 0 -2.185518 1.986126 0.811779 6 7 0 1.563812 -1.043260 0.235924 7 7 0 -1.977171 2.728116 -0.296787 8 7 0 -3.799987 3.456468 0.806342 9 7 0 8.661259 0.770460 -1.745181 10 6 0 -1.503147 -0.183675 -0.114880 11 6 0 -0.863789 -1.545505 0.272729 12 6 0 -1.377441 0.813512 1.056468 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773883 -2.473133 -0.935645 15 6 0 0.492091 -1.363911 0.888197 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407404 -0.218011 -1.795944 18 6 0 2.656645 -0.934455 1.064369 19 6 0 -5.260752 -0.965006 0.137142 20 6 0 -4.734535 -0.403539 -2.158104 21 6 0 -3.281061 2.423668 1.445422 22 6 0 2.397080 -1.182591 2.384949 23 6 0 -5.637963 -0.774180 -1.180001 24 6 0 3.953442 -0.572927 0.482730 25 6 0 -2.970381 3.596939 -0.251939 26 6 0 5.120796 -0.537354 1.252849 27 6 0 4.031246 -0.254690 -0.876985 28 6 0 6.331898 -0.191503 0.686085 29 6 0 5.237746 0.091821 -1.455193 30 6 0 6.396817 0.125693 -0.674842 31 6 0 7.646051 0.481583 -1.265310 32 1 0 -1.518435 -1.986330 1.025273 33 1 0 -0.334416 1.113622 1.139831 34 1 0 -1.701171 0.378211 1.996736 35 1 0 -0.098826 -2.050040 -1.675094 36 1 0 -1.754763 -2.608254 -1.388290 37 1 0 -0.394641 -3.447275 -0.632366 38 1 0 -1.022497 1.255025 -1.303293 39 1 0 -2.679153 0.066390 -2.540513 40 1 0 -5.972092 -1.251217 0.896123 41 1 0 -5.068069 -0.265293 -3.175529 42 1 0 -3.649185 1.970909 2.350790 43 1 0 3.071651 -1.160831 3.223304 44 1 0 -3.091768 4.355840 -1.006478 45 1 0 5.088256 -0.786845 2.303842 46 1 0 3.129410 -0.282581 -1.469886 47 1 0 7.228754 -0.167740 1.287751 48 1 0 5.289357 0.337010 -2.506103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075263 4.854510 7 N 5.853844 4.486864 6.286120 2.841858 1.350139 8 N 7.008931 4.507981 5.881381 4.799398 2.183677 9 N 9.329282 12.819186 15.682573 9.469524 11.210194 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145842 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249317 9.920274 4.310740 5.660401 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786117 3.395722 5.781111 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030562 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622821 11.064995 5.108623 6.659118 25 C 6.973049 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700605 12.364521 6.454502 7.742397 27 C 4.962488 8.054195 10.996001 4.859277 6.820655 28 C 6.064790 9.972729 13.458235 7.381081 8.792283 29 C 6.276922 9.412159 12.207107 6.029316 7.989519 30 C 6.749112 10.296833 13.390823 7.201991 8.906611 31 C 8.172087 11.684912 14.643010 8.430266 10.160595 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397464 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914443 2.507558 5.179716 36 H 4.821293 3.967522 5.428295 3.088412 5.112160 37 H 3.909532 4.672830 7.043263 3.829354 5.900394 38 H 5.132300 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410788 42 H 5.647596 2.985724 5.846993 4.863297 2.123937 43 H 2.442975 6.797374 11.061089 6.059875 6.584574 44 H 7.926607 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665460 12.603990 6.932125 7.926122 46 H 4.890314 7.443447 10.076197 3.966012 6.213009 47 H 6.762498 10.822965 14.448033 8.406514 9.669240 48 H 7.097245 9.893125 12.322258 6.208005 8.342762 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913591 13.000291 0.000000 10 C 3.204401 2.955725 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573774 2.420059 3.593955 10.422408 1.543450 13 C 4.635003 3.282229 4.147052 11.755475 1.526407 14 C 2.980256 5.376711 6.881278 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243763 12.872232 2.558087 17 C 5.433462 3.601763 4.519714 12.109182 2.540345 18 C 1.375662 6.061306 7.812483 6.845122 4.388414 19 C 6.825728 4.960781 4.704370 14.155472 3.846244 20 C 6.768293 4.568897 4.955904 13.453478 3.829488 21 C 6.079084 2.197296 1.320752 12.471249 3.520476 22 C 2.309125 6.451311 7.900412 7.753214 4.739066 23 C 7.344577 5.142717 5.022161 14.393509 4.310439 24 C 2.447950 6.832035 8.743936 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062910 4.057659 26 C 3.733928 7.965288 9.784189 4.820108 6.772916 27 C 2.819334 6.733115 8.828052 4.820966 5.587071 28 C 4.864441 8.861764 10.769274 3.501764 7.875884 29 C 4.200724 7.768333 9.905353 3.502154 6.878371 30 C 5.055085 8.777199 10.828794 2.586319 7.925825 31 C 6.447673 9.929318 12.006393 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012052 2.714610 4.196466 9.453212 2.150165 34 H 3.972549 3.295220 3.911232 11.024325 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451393 6.766107 10.956121 2.750176 37 H 3.220055 6.383766 7.831216 10.051715 3.485350 38 H 3.786858 2.023475 4.124483 9.705936 1.926969 39 H 5.190634 3.551319 4.893909 11.390049 2.707253 40 H 7.567625 5.763463 5.185403 15.006619 4.704598 41 H 7.498339 5.176997 5.595967 13.842440 4.699245 42 H 6.382257 3.221592 2.148243 13.029393 3.915001 43 H 3.348409 7.280491 8.624417 7.723952 5.746919 44 H 7.236592 2.096538 2.144005 12.309926 4.891406 45 H 4.094355 8.308940 9.962383 5.620154 7.047030 46 H 2.437112 6.042981 8.196233 5.637911 4.827671 47 H 5.827903 9.779868 11.618940 3.482953 8.843853 48 H 4.827374 7.962468 10.164619 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711233 4.804662 2.431639 4.632968 6.125348 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158045 6.496367 24 C 4.918915 5.538023 6.991661 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147541 6.640067 8.275347 6.579057 4.716045 27 C 5.191283 5.842362 7.011922 5.292844 4.107538 28 C 7.333628 7.783389 9.376163 7.637275 5.959761 29 C 6.549449 7.112664 8.277431 6.556569 5.489252 30 C 7.510472 7.994349 9.381571 7.631569 6.287115 31 C 8.882118 9.323317 10.679013 8.929407 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514560 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776601 8.535241 6.906701 4.843738 46 H 4.536223 5.281627 6.177585 4.507729 3.699363 47 H 8.271503 8.665041 10.352890 8.619776 6.853693 48 H 7.009064 7.573979 8.532552 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832170 4.136893 4.805319 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885413 7.713649 1.466523 9.229005 9.082051 25 C 4.524883 4.138693 7.343679 5.119427 4.769647 26 C 9.089183 9.062412 2.503048 10.450083 10.429768 27 C 8.086101 7.495289 2.473957 9.374126 8.860155 28 C 10.280435 10.050631 3.768628 11.631388 11.428050 29 C 9.401588 8.657409 3.750136 10.671031 10.009289 30 C 10.425309 9.874095 4.258832 11.736604 11.242204 31 C 11.767861 11.088276 5.685661 13.063118 12.444253 32 H 2.762135 3.828109 4.305725 3.979550 4.793997 33 H 4.117597 4.453681 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645746 4.234730 5.203377 35 H 4.561427 3.783864 4.042500 5.577364 4.943083 36 H 3.386636 2.934394 5.317675 4.161631 3.785819 37 H 4.563283 4.567144 4.301573 5.516597 5.516057 38 H 3.950530 2.846107 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695235 7.061127 4.014597 5.210194 43 H 7.542368 8.249843 2.210084 8.887727 9.511550 44 H 5.392709 4.652203 8.082072 5.858648 5.164941 45 H 9.207302 9.450294 2.733279 10.574891 10.795514 46 H 7.330141 6.545259 2.659115 8.569893 7.894929 47 H 11.206151 11.074275 4.641329 12.567709 12.451900 48 H 9.742665 8.743342 4.614766 10.953849 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889511 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204227 8.115839 0.000000 26 C 8.910439 3.019372 11.032939 1.398951 9.209990 27 C 8.126316 3.764534 9.687894 1.398626 8.015517 28 C 9.991231 4.398999 12.128453 2.417414 10.087843 29 C 9.296298 4.943703 10.913604 2.418031 9.005944 30 C 10.170424 5.203059 12.078944 2.792512 9.998640 31 C 11.424602 6.606479 13.343509 4.219359 11.110400 32 H 4.767751 4.222082 4.827323 5.677456 5.908664 33 H 3.239186 3.779415 6.088763 4.654240 3.879717 34 H 2.642705 4.402553 5.188256 5.930558 4.126456 35 H 6.314927 4.844167 5.705697 4.822752 6.493040 36 H 5.973252 5.788579 4.299588 6.342466 6.424441 37 H 6.864153 4.693260 5.910818 5.330211 7.510001 38 H 3.744632 5.589151 5.043352 5.593859 3.222446 39 H 4.669768 7.182498 3.363347 7.317106 4.217483 40 H 4.587827 8.500844 2.156269 9.957269 5.816609 41 H 5.637118 9.353545 2.136792 9.739875 5.278685 42 H 1.077124 6.819314 4.894614 8.231688 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439184 44 H 3.127449 8.503143 5.729775 8.726137 1.077030 45 H 9.004984 2.721328 11.277815 2.156389 9.523193 46 H 7.544331 4.025677 8.785928 2.139168 7.330860 47 H 10.825732 5.057553 13.115258 3.397043 10.980246 48 H 9.665441 5.881908 11.063436 3.397907 9.161422 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366735 33 H 5.700687 4.999883 6.808009 6.231149 7.041203 34 H 6.923211 6.443558 8.159202 7.755411 8.531031 35 H 6.172967 4.573593 7.098136 5.754557 6.922983 36 H 7.650984 6.267264 8.691249 7.496003 8.627382 37 H 6.514731 5.462684 7.588458 6.702688 7.674100 38 H 6.891047 5.291625 7.754818 6.369204 7.531040 39 H 8.694441 6.920974 9.574784 7.990987 9.265931 40 H 11.121556 10.208024 12.351327 11.532255 12.544071 41 H 11.112944 9.385146 12.036477 10.454517 11.740951 42 H 9.187460 8.623273 10.347429 9.848555 10.652766 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823142 8.485934 10.599462 9.368245 10.394103 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358949 3.320350 0.000000 34 H 9.900615 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241233 4.684682 0.000000 36 H 9.896338 2.503582 4.718171 4.514448 1.770872 37 H 8.971581 2.478920 4.893474 4.822193 1.768347 38 H 8.703067 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275015 4.487697 4.651914 3.447654 40 H 13.897057 4.515764 6.118435 4.701824 6.461001 41 H 12.878494 5.762691 6.552192 6.205033 5.489081 42 H 11.953101 4.685811 3.631674 2.541024 6.706774 43 H 6.615913 5.155743 4.595137 5.162649 5.902280 44 H 11.418302 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862770 6.895505 6.658334 46 H 4.585395 5.543558 4.556105 5.982359 3.686126 47 H 2.667185 8.938092 7.672373 8.974646 8.124957 48 H 2.667297 8.013398 6.747057 8.315331 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984572 6.186025 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207922 6.989135 4.556786 5.337884 4.230136 43 H 6.830527 5.666498 6.564182 8.234039 9.338802 44 H 7.101546 8.264566 3.739657 4.574155 6.584469 45 H 7.986005 6.764715 7.383899 9.193935 11.159239 46 H 5.410227 4.809954 4.430611 5.916707 9.453760 47 H 9.686118 8.518119 8.764754 10.624361 13.251024 48 H 7.716457 7.080927 6.490686 7.973178 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465836 0.000000 44 H 5.474068 4.155702 9.290449 0.000000 45 H 11.551904 9.162439 2.247659 10.213629 0.000000 46 H 8.373063 8.100933 4.775006 7.773850 4.281633 47 H 13.082135 11.137029 4.691919 11.499541 2.448972 48 H 10.396498 10.303231 6.323594 9.415048 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650887695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252692856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003300 -0.000002057 2 9 0.000000407 -0.000003478 -0.000000871 3 9 0.000000144 -0.000000144 -0.000000613 4 8 -0.000000236 0.000001400 0.000000626 5 7 -0.000000562 -0.000001806 0.000002943 6 7 0.000000339 0.000000156 -0.000001404 7 7 -0.000000905 -0.000000198 0.000004086 8 7 -0.000001048 -0.000002209 0.000005104 9 7 -0.000000448 0.000005074 0.000000510 10 6 0.000000017 -0.000000308 0.000000007 11 6 0.000000486 -0.000000655 -0.000001887 12 6 -0.000000215 -0.000001843 0.000001347 13 6 0.000000055 -0.000000279 -0.000000190 14 6 0.000000670 0.000001016 -0.000003155 15 6 0.000000453 -0.000001041 -0.000001734 16 6 0.000000268 -0.000001841 -0.000000589 17 6 -0.000000105 0.000001358 0.000000120 18 6 0.000000357 -0.000000609 -0.000001337 19 6 0.000000276 -0.000001855 -0.000000749 20 6 -0.000000065 0.000001432 -0.000000033 21 6 -0.000000665 -0.000003045 0.000003666 22 6 0.000000535 -0.000002466 -0.000001678 23 6 0.000000126 -0.000000180 -0.000000490 24 6 0.000000172 0.000000580 -0.000000945 25 6 -0.000001227 -0.000000654 0.000005208 26 6 0.000000217 -0.000000087 -0.000000999 27 6 -0.000000044 0.000002444 -0.000000511 28 6 0.000000068 0.000001041 -0.000000541 29 6 -0.000000253 0.000003609 -0.000000202 30 6 -0.000000170 0.000002906 -0.000000166 31 6 -0.000000102 0.000004172 0.000000095 32 1 0.000000674 -0.000001873 -0.000002439 33 1 -0.000000295 -0.000001662 0.000001672 34 1 0.000000005 -0.000003248 0.000000786 35 1 0.000000483 0.000002237 -0.000002639 36 1 0.000000680 0.000001324 -0.000003262 37 1 0.000001005 0.000000728 -0.000004506 38 1 -0.000000531 0.000001427 0.000001918 39 1 -0.000000257 0.000002600 0.000000442 40 1 0.000000432 -0.000003105 -0.000001084 41 1 -0.000000199 0.000002705 0.000000179 42 1 -0.000000478 -0.000004350 0.000003110 43 1 0.000000588 -0.000003406 -0.000001684 44 1 -0.000001482 0.000000387 0.000006290 45 1 0.000000400 -0.000001517 -0.000001337 46 1 -0.000000049 0.000002972 -0.000000497 47 1 0.000000137 0.000000533 -0.000000662 48 1 -0.000000327 0.000005058 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000019 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 19 20 71 DE= 2.50D-11 DEPred=-3.86D-12 R=-6.47D+00 Trust test=-6.47D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00229 0.00332 0.00365 0.00631 Eigenvalues --- 0.00800 0.00990 0.01386 0.01492 0.01588 Eigenvalues --- 0.01737 0.01867 0.01950 0.02106 0.02123 Eigenvalues --- 0.02180 0.02188 0.02194 0.02225 0.02235 Eigenvalues --- 0.02235 0.02246 0.02259 0.02284 0.02285 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02484 Eigenvalues --- 0.02518 0.02541 0.02780 0.03210 0.04056 Eigenvalues --- 0.04930 0.04968 0.05195 0.05545 0.05672 Eigenvalues --- 0.05753 0.05858 0.05964 0.06337 0.06606 Eigenvalues --- 0.07734 0.08232 0.08517 0.09304 0.12333 Eigenvalues --- 0.15108 0.15305 0.15555 0.15887 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16032 0.16065 0.16094 0.16721 0.17286 Eigenvalues --- 0.17844 0.19608 0.20272 0.21958 0.22064 Eigenvalues --- 0.22604 0.23077 0.23168 0.23984 0.24059 Eigenvalues --- 0.24228 0.24550 0.24737 0.25001 0.25049 Eigenvalues --- 0.25188 0.25883 0.26519 0.27058 0.27965 Eigenvalues --- 0.28834 0.29428 0.30014 0.30601 0.31921 Eigenvalues --- 0.33280 0.34037 0.34266 0.34931 0.34975 Eigenvalues --- 0.35054 0.35122 0.35375 0.35628 0.35784 Eigenvalues --- 0.35938 0.35946 0.35981 0.36033 0.36077 Eigenvalues --- 0.36169 0.36384 0.36532 0.36619 0.36862 Eigenvalues --- 0.37338 0.41461 0.42399 0.43017 0.43381 Eigenvalues --- 0.43804 0.44663 0.46048 0.46371 0.47064 Eigenvalues --- 0.47272 0.47498 0.48130 0.48357 0.48368 Eigenvalues --- 0.48667 0.49988 0.50451 0.50943 0.52928 Eigenvalues --- 0.53460 0.53919 0.56065 0.57283 0.61123 Eigenvalues --- 0.64575 0.66069 1.28140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.24818085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21693957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 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0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.648221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568427 2.601293 2 9 0 -3.556838 -0.948661 1.732511 3 9 0 -6.924164 -0.956238 -1.508456 4 8 0 -0.782464 0.317893 -1.213048 5 7 0 -2.185534 1.986125 0.811796 6 7 0 1.563816 -1.043255 0.235922 7 7 0 -1.977183 2.728125 -0.296763 8 7 0 -3.800014 3.456456 0.806355 9 7 0 8.661274 0.770414 -1.745194 10 6 0 -1.503149 -0.183666 -0.114873 11 6 0 -0.863785 -1.545496 0.272729 12 6 0 -1.377453 0.813513 1.056482 13 6 0 -2.968398 -0.395088 -0.486710 14 6 0 -0.773876 -2.473117 -0.935651 15 6 0 0.492094 -1.363900 0.888196 16 6 0 -3.929420 -0.769904 0.444898 17 6 0 -3.407401 -0.217995 -1.795943 18 6 0 2.656649 -0.934445 1.064367 19 6 0 -5.260751 -0.965022 0.137130 20 6 0 -4.734530 -0.403527 -2.158109 21 6 0 -3.281087 2.423654 1.445432 22 6 0 2.397082 -1.182570 2.384949 23 6 0 -5.637959 -0.774184 -1.180012 24 6 0 3.953448 -0.572926 0.482726 25 6 0 -2.970400 3.596940 -0.251918 26 6 0 5.120796 -0.537323 1.252853 27 6 0 4.031260 -0.254730 -0.876998 28 6 0 6.331901 -0.191483 0.686086 29 6 0 5.237762 0.091768 -1.455209 30 6 0 6.396828 0.125670 -0.674851 31 6 0 7.646064 0.481548 -1.265322 32 1 0 -1.518429 -1.986327 1.025270 33 1 0 -0.334430 1.113628 1.139851 34 1 0 -1.701184 0.378205 1.996745 35 1 0 -0.098823 -2.050017 -1.675099 36 1 0 -1.754756 -2.608242 -1.388294 37 1 0 -0.394628 -3.447259 -0.632378 38 1 0 -1.022499 1.255045 -1.303273 39 1 0 -2.679150 0.066418 -2.540507 40 1 0 -5.972090 -1.251246 0.896106 41 1 0 -5.068062 -0.265271 -3.175534 42 1 0 -3.649215 1.970887 2.350794 43 1 0 3.071652 -1.160806 3.223304 44 1 0 -3.091786 4.355845 -1.006452 45 1 0 5.088251 -0.786778 2.303853 46 1 0 3.129428 -0.282644 -1.469904 47 1 0 7.228752 -0.167695 1.287758 48 1 0 5.289379 0.336925 -2.506126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.520994 4.240004 6.279423 0.000000 5 N 4.941958 3.367664 6.041166 2.975164 0.000000 6 N 2.557707 5.335713 8.665808 3.075267 4.854525 7 N 5.853828 4.486872 6.286123 2.841857 1.350139 8 N 7.008920 4.507988 5.881372 4.799393 2.183677 9 N 9.329283 12.819202 15.682578 9.469538 11.210237 10 C 3.787822 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120851 6.344133 2.384609 3.809194 12 C 3.544472 2.883053 6.362148 2.398002 1.444952 13 C 4.969809 2.361705 4.123946 2.411269 2.822972 14 C 3.954019 4.145833 6.360429 2.804774 4.993114 15 C 1.743646 4.156819 7.804550 2.977944 4.289312 16 C 5.209063 1.352301 3.580335 3.719599 3.281989 17 C 6.196664 3.606410 3.604895 2.741758 3.626487 18 C 2.533757 6.249324 9.920276 4.310739 5.660412 19 C 6.519255 2.334272 2.339866 4.850145 4.315252 20 C 7.350510 4.101348 2.349901 4.127035 4.585647 21 C 5.786108 3.395727 5.781101 4.212465 1.339089 22 C 1.710648 5.994127 10.104229 5.030554 5.789284 23 C 7.460993 3.583894 1.339904 4.976902 4.848282 24 C 3.971890 7.622830 11.064997 5.108627 6.659139 25 C 6.973034 4.994433 6.159754 4.057461 2.083800 26 C 4.693865 8.700610 12.364520 6.454497 7.742402 27 C 4.962489 8.054211 10.996006 4.859296 6.820703 28 C 6.064790 9.972737 13.458236 7.381081 8.792297 29 C 6.276923 9.412176 12.207113 6.029336 7.989570 30 C 6.749112 10.296846 13.390826 7.202002 8.906646 31 C 8.172087 11.684927 14.643014 8.430278 10.160634 32 H 2.789245 2.394171 6.058285 3.295624 4.033730 33 H 3.239380 3.871460 7.397464 2.523898 2.072549 34 H 3.183838 2.296485 6.430139 3.339230 2.055263 35 H 4.385299 4.978218 6.914434 2.507559 5.179716 36 H 4.821297 3.967510 5.428289 3.088418 5.112160 37 H 3.909542 4.672822 7.043262 3.829355 5.900394 38 H 5.132284 4.527161 6.305673 0.971603 2.522032 39 H 6.390073 4.478773 4.486769 2.328692 3.894467 40 H 6.937037 2.573825 2.602958 5.817469 4.982538 41 H 8.298026 5.180707 2.588763 4.749504 5.410781 42 H 5.647592 2.985727 5.846978 4.863293 2.123937 43 H 2.442975 6.797379 11.061091 6.059866 6.584570 44 H 7.926591 5.987986 6.569426 4.656255 3.121360 45 H 4.423410 8.665460 12.603988 6.932112 7.926107 46 H 4.890315 7.443467 10.076205 3.966045 6.213074 47 H 6.762498 10.822970 14.448032 8.406510 9.669244 48 H 7.097246 9.893146 12.322266 6.208034 8.342829 6 7 8 9 10 6 N 0.000000 7 N 5.200552 0.000000 8 N 7.024491 2.251677 0.000000 9 N 7.588684 10.913632 13.000343 0.000000 10 C 3.204408 2.955726 4.401674 10.338459 0.000000 11 C 2.479284 4.452842 5.824579 10.008107 1.553577 12 C 3.573790 2.420058 3.593955 10.422441 1.543450 13 C 4.635007 3.282231 4.147046 11.755487 1.526406 14 C 2.980250 5.376713 6.881274 10.009891 2.539114 15 C 1.294938 4.924035 6.454821 8.844521 2.525885 16 C 5.504002 4.074002 4.243762 12.872244 2.558087 17 C 5.433464 3.601761 4.519700 12.109189 2.540344 18 C 1.375662 6.061311 7.812495 6.845122 4.388417 19 C 6.825730 4.960787 4.704368 14.155482 3.846244 20 C 6.768294 4.568896 4.955889 13.453483 3.829487 21 C 6.079100 2.197296 1.320752 12.471298 3.520473 22 C 2.309125 6.451303 7.900412 7.753214 4.739063 23 C 7.344578 5.142720 5.022152 14.393515 4.310438 24 C 2.447951 6.832051 8.743959 5.378831 5.503009 25 C 6.506037 1.320352 1.352012 12.062958 4.057658 26 C 3.733929 7.965285 9.784195 4.820108 6.772917 27 C 2.819333 6.733163 8.828105 4.820967 5.587090 28 C 4.864442 8.861771 10.769291 3.501764 7.875888 29 C 4.200724 7.768385 9.905412 3.502154 6.878390 30 C 5.055086 8.777230 10.828836 2.586319 7.925838 31 C 6.447673 9.929355 12.006441 1.159471 9.245223 32 H 3.318538 4.917752 5.905712 10.904194 2.133013 33 H 3.012071 2.714608 4.196467 9.453252 2.150165 34 H 3.972566 3.295220 3.911232 11.024359 2.194048 35 H 2.725791 5.315889 7.083620 9.203209 2.808861 36 H 4.012503 5.451396 6.766101 10.956112 2.750177 37 H 3.220043 6.383767 7.831212 10.051691 3.485351 38 H 3.786863 2.023474 4.124480 9.705959 1.926969 39 H 5.190635 3.551314 4.893893 11.390055 2.707253 40 H 7.567628 5.763472 5.185405 15.006630 4.704597 41 H 7.498340 5.176995 5.595948 13.842442 4.699245 42 H 6.382275 3.221592 2.148243 13.029444 3.914998 43 H 3.348408 7.280480 8.624416 7.723953 5.746916 44 H 7.236602 2.096538 2.144005 12.309975 4.891405 45 H 4.094357 8.308917 9.962368 5.620154 7.047023 46 H 2.437111 6.043051 8.196304 5.637911 4.827699 47 H 5.827904 9.779863 11.618946 3.482953 8.843853 48 H 4.827374 7.962540 10.164697 3.483764 7.219941 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055435 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842435 4.483205 17 C 3.537180 3.649798 1.392184 3.572273 4.870705 18 C 3.659718 4.396521 5.859856 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853581 5.815361 20 C 4.711235 4.804659 2.431639 4.632967 6.125348 21 C 4.792987 2.523421 3.431654 5.994499 5.375218 22 C 3.902108 4.471721 6.136361 4.769368 2.429429 23 C 5.049565 5.067011 2.784050 5.158041 6.496368 24 C 4.918915 5.538042 6.991666 5.288678 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147542 6.640072 8.275348 6.579058 4.716046 27 C 5.191282 5.842402 7.011936 5.292827 4.107538 28 C 7.333629 7.783402 9.376165 7.637274 5.959761 29 C 6.549449 7.112705 8.277445 6.556552 5.489252 30 C 7.510473 7.994378 9.381580 7.631560 6.287115 31 C 8.882119 9.323348 10.679023 8.929397 7.695622 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623855 34 H 2.715529 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519307 1.086965 2.718533 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995155 1.088465 2.727417 38 H 3.217452 2.426806 2.678850 3.754484 3.735693 39 H 3.715927 3.897550 2.124791 3.557368 4.884527 40 H 5.154606 5.039806 3.415750 5.645328 6.465171 41 H 5.586182 5.717896 3.413973 5.322752 6.973968 42 H 4.943877 2.859311 3.756697 6.230366 5.514566 43 H 4.933716 5.328001 7.129708 5.814392 3.485412 44 H 6.436312 4.443281 4.780870 7.211965 7.010661 45 H 6.334655 6.776591 8.535236 6.906711 4.843739 46 H 4.536222 5.281682 6.177605 4.507702 3.699363 47 H 8.271504 8.665046 10.352890 8.619778 6.853694 48 H 7.009063 7.574031 8.532571 6.864823 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742951 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408844 4.183393 6.832184 4.136889 4.805305 22 C 6.630137 7.218191 1.368531 7.983885 8.491535 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885419 7.713651 1.466523 9.229010 9.082052 25 C 4.524887 4.138685 7.343687 5.119430 4.769639 26 C 9.089185 9.062410 2.503048 10.450085 10.429766 27 C 8.086114 7.495298 2.473958 9.374136 8.860161 28 C 10.280440 10.050631 3.768629 11.631392 11.428049 29 C 9.401602 8.657419 3.750136 10.671041 10.009296 30 C 10.425319 9.874100 4.258833 11.736612 11.242208 31 C 11.767872 11.088283 5.685661 13.063127 12.444257 32 H 2.762135 3.828114 4.305725 3.979551 4.794003 33 H 4.117597 4.453679 3.625859 5.440117 5.704313 34 H 2.948121 4.201323 4.645761 4.234730 5.203374 35 H 4.561419 3.783860 4.042500 5.577354 4.943077 36 H 3.386626 2.934399 5.317673 4.161621 3.785820 37 H 4.563278 4.567148 4.301566 5.516593 5.516060 38 H 3.950533 2.846107 4.892415 4.996622 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350058 4.695221 7.061145 4.014588 5.210178 43 H 7.542371 8.249841 2.210084 8.887730 9.511549 44 H 5.392713 4.652195 8.082077 5.858653 5.164934 45 H 9.207300 9.450288 2.733279 10.574889 10.795509 46 H 7.330158 6.545274 2.659116 8.569906 7.894940 47 H 11.206153 11.074272 4.641329 12.567711 12.451897 48 H 9.742682 8.743356 4.614766 10.953862 10.057243 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761719 8.799864 0.000000 24 C 7.889536 2.532270 9.736544 0.000000 25 C 2.086654 7.655497 5.204225 8.115858 0.000000 26 C 8.910449 3.019371 11.032939 1.398951 9.209990 27 C 8.126366 3.764535 9.687901 1.398626 8.015568 28 C 9.991250 4.398998 12.128454 2.417414 10.087854 29 C 9.296354 4.943704 10.913611 2.418031 9.006001 30 C 10.170465 5.203060 12.078949 2.792512 9.998677 31 C 11.424648 6.606480 13.343515 4.219360 11.110443 32 H 4.767749 4.222082 4.827327 5.677455 5.908663 33 H 3.239187 3.779411 6.088762 4.654264 3.879716 34 H 2.642706 4.402557 5.188254 5.930579 4.126457 35 H 6.314922 4.844171 5.705688 4.822749 6.493036 36 H 5.973245 5.788580 4.299582 6.342462 6.424439 37 H 6.864150 4.693263 5.910816 5.330198 7.509999 38 H 3.744629 5.589140 5.043355 5.593865 3.222443 39 H 4.669754 7.182494 3.363348 7.317107 4.217470 40 H 4.587826 8.500848 2.156270 9.957274 5.816615 41 H 5.637102 9.353544 2.136792 9.739875 5.278673 42 H 1.077124 6.819323 4.894600 8.231716 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439177 44 H 3.127448 8.503135 5.729775 8.726154 1.077030 45 H 9.004975 2.721326 11.277812 2.156389 9.523172 46 H 7.544397 4.025679 8.785938 2.139168 7.330932 47 H 10.825741 5.057552 13.115257 3.397044 10.980245 48 H 9.665512 5.881909 11.063446 3.397907 9.161500 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116870 8.060037 7.491153 8.366734 33 H 5.700693 4.999933 6.808023 6.231200 7.041238 34 H 6.923221 6.443596 8.159217 7.755450 8.531061 35 H 6.172971 4.573577 7.098137 5.754541 6.922975 36 H 7.650986 6.267250 8.691248 7.495989 8.627375 37 H 6.514731 5.462651 7.588452 6.702655 7.674079 38 H 6.891040 5.291655 7.754817 6.369236 7.531057 39 H 8.694437 6.920982 9.574782 7.990996 9.265935 40 H 11.121559 10.208034 12.351332 11.532266 12.544080 41 H 11.112941 9.385150 12.036474 10.454522 11.740952 42 H 9.187474 8.623323 10.347452 9.848609 10.652808 43 H 2.910395 4.307470 4.243381 5.305606 5.282747 44 H 9.823139 8.485985 10.599469 9.368304 10.394139 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358987 3.320347 0.000000 34 H 9.900647 2.562846 1.772888 0.000000 35 H 8.158432 3.051447 4.241238 4.684683 0.000000 36 H 9.896330 2.503581 4.718173 4.514446 1.770872 37 H 8.971559 2.478921 4.893476 4.822194 1.768347 38 H 8.703087 4.021760 2.542104 3.481319 3.451792 39 H 10.411939 4.275021 4.487694 4.651912 3.447653 40 H 13.897067 4.515764 6.118436 4.701824 6.460990 41 H 12.878496 5.762697 6.552189 6.205030 5.489077 42 H 11.953148 4.685809 3.631677 2.541025 6.706770 43 H 6.615915 5.155743 4.595131 5.162652 5.902284 44 H 11.418345 6.842989 4.766718 5.174416 7.102111 45 H 4.570566 6.835343 5.862756 6.895501 6.658345 46 H 4.585395 5.543555 4.556172 5.982407 3.686097 47 H 2.667186 8.938093 7.672378 8.974655 8.124962 48 H 2.667297 8.013395 6.747120 8.315379 5.951539 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791240 0.000000 39 H 3.055471 4.604989 2.384968 0.000000 40 H 4.984559 6.186019 5.968016 4.938623 0.000000 41 H 4.434155 6.199490 4.709915 2.494029 4.285751 42 H 6.207912 6.989131 4.556783 5.337870 4.230130 43 H 6.830529 5.666502 6.564169 8.234035 9.338807 44 H 7.101546 8.264565 3.739654 4.574143 6.584478 45 H 7.986014 6.764729 7.383879 9.193927 11.159239 46 H 5.410205 4.809907 4.430660 5.916723 9.453773 47 H 9.686121 8.518120 8.764746 10.624356 13.251027 48 H 7.716437 7.080883 6.490732 7.973193 11.870895 41 42 43 44 45 41 H 0.000000 42 H 6.128117 0.000000 43 H 10.392404 7.465845 0.000000 44 H 5.474057 4.155701 9.290439 0.000000 45 H 11.551898 9.162436 2.247655 10.213603 0.000000 46 H 8.373071 8.100996 4.775009 7.773923 4.281633 47 H 13.082131 11.137044 4.691917 11.499536 2.448971 48 H 10.396506 10.303298 6.323596 9.415130 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899126 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646038592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7247843705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3344 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1584 754. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003306 -0.000002096 2 9 0.000000381 -0.000003443 -0.000000918 3 9 0.000000147 -0.000000144 -0.000000600 4 8 -0.000000166 0.000001320 0.000000622 5 7 -0.000000631 -0.000001749 0.000003034 6 7 0.000000326 0.000000173 -0.000001463 7 7 -0.000001001 -0.000000349 0.000003932 8 7 -0.000001104 -0.000002357 0.000005045 9 7 -0.000000426 0.000005136 0.000000486 10 6 0.000000102 -0.000000334 -0.000000029 11 6 0.000000443 -0.000000562 -0.000001897 12 6 -0.000000208 -0.000001807 0.000001370 13 6 -0.000000001 -0.000000315 -0.000000144 14 6 0.000000676 0.000000989 -0.000003180 15 6 0.000000460 -0.000001055 -0.000001684 16 6 0.000000194 -0.000001887 -0.000000549 17 6 -0.000000071 0.000001339 0.000000134 18 6 0.000000268 -0.000000615 -0.000001357 19 6 0.000000369 -0.000001819 -0.000000742 20 6 -0.000000130 0.000001410 -0.000000051 21 6 -0.000000581 -0.000003009 0.000003782 22 6 0.000000557 -0.000002496 -0.000001600 23 6 0.000000112 -0.000000168 -0.000000497 24 6 0.000000252 0.000000605 -0.000000966 25 6 -0.000001129 -0.000000420 0.000005315 26 6 0.000000245 -0.000000112 -0.000000990 27 6 0.000000007 0.000002469 -0.000000562 28 6 0.000000082 0.000001059 -0.000000641 29 6 -0.000000185 0.000003628 -0.000000136 30 6 -0.000000142 0.000002962 -0.000000205 31 6 -0.000000301 0.000004025 0.000000222 32 1 0.000000668 -0.000001885 -0.000002430 33 1 -0.000000295 -0.000001651 0.000001710 34 1 0.000000013 -0.000003257 0.000000754 35 1 0.000000483 0.000002237 -0.000002637 36 1 0.000000686 0.000001332 -0.000003257 37 1 0.000001001 0.000000733 -0.000004507 38 1 -0.000000559 0.000001434 0.000001915 39 1 -0.000000252 0.000002595 0.000000435 40 1 0.000000427 -0.000003096 -0.000001095 41 1 -0.000000192 0.000002703 0.000000166 42 1 -0.000000452 -0.000004340 0.000003056 43 1 0.000000600 -0.000003401 -0.000001690 44 1 -0.000001483 0.000000388 0.000006262 45 1 0.000000398 -0.000001534 -0.000001340 46 1 -0.000000052 0.000002985 -0.000000493 47 1 0.000000130 0.000000518 -0.000000663 48 1 -0.000000339 0.000005074 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000033 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 19 20 72 DE= 4.05D-11 DEPred=-3.65D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00251 0.00344 0.00356 0.00639 Eigenvalues --- 0.00787 0.00990 0.01376 0.01492 0.01590 Eigenvalues --- 0.01729 0.01868 0.01950 0.02105 0.02123 Eigenvalues --- 0.02180 0.02187 0.02195 0.02224 0.02235 Eigenvalues --- 0.02236 0.02245 0.02259 0.02284 0.02285 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02488 Eigenvalues --- 0.02517 0.02541 0.02793 0.03209 0.04038 Eigenvalues --- 0.04934 0.04973 0.05181 0.05546 0.05671 Eigenvalues --- 0.05753 0.05861 0.05965 0.06336 0.06569 Eigenvalues --- 0.07728 0.08202 0.08526 0.09283 0.12324 Eigenvalues --- 0.15044 0.15315 0.15548 0.15893 0.15992 Eigenvalues --- 0.15997 0.16001 0.16004 0.16004 0.16009 Eigenvalues --- 0.16032 0.16065 0.16093 0.16717 0.17275 Eigenvalues --- 0.17831 0.19615 0.20188 0.21976 0.22068 Eigenvalues --- 0.22598 0.23012 0.23166 0.23927 0.24048 Eigenvalues --- 0.24235 0.24550 0.24738 0.24998 0.25051 Eigenvalues --- 0.25192 0.25884 0.26547 0.27054 0.27925 Eigenvalues --- 0.28815 0.29446 0.30001 0.30632 0.31803 Eigenvalues --- 0.33281 0.34065 0.34230 0.34937 0.34976 Eigenvalues --- 0.35055 0.35124 0.35376 0.35643 0.35786 Eigenvalues --- 0.35938 0.35950 0.35983 0.36035 0.36078 Eigenvalues --- 0.36170 0.36384 0.36533 0.36628 0.36880 Eigenvalues --- 0.37375 0.41453 0.42397 0.43016 0.43392 Eigenvalues --- 0.43777 0.44607 0.45999 0.46329 0.47064 Eigenvalues --- 0.47252 0.47498 0.48137 0.48357 0.48361 Eigenvalues --- 0.48677 0.49993 0.50463 0.51012 0.52921 Eigenvalues --- 0.53462 0.53924 0.56046 0.57284 0.61010 Eigenvalues --- 0.64448 0.66058 1.28124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.28230295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16473132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000366 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.763921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568466 2.601295 2 9 0 -3.556833 -0.948620 1.732526 3 9 0 -6.924173 -0.956230 -1.508426 4 8 0 -0.782462 0.317856 -1.213069 5 7 0 -2.185505 1.986130 0.811763 6 7 0 1.563808 -1.043264 0.235929 7 7 0 -1.977158 2.728111 -0.296809 8 7 0 -3.799969 3.456477 0.806319 9 7 0 8.661245 0.770498 -1.745174 10 6 0 -1.503145 -0.183681 -0.114883 11 6 0 -0.863792 -1.545510 0.272735 12 6 0 -1.377432 0.813514 1.056458 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773889 -2.473146 -0.935634 15 6 0 0.492088 -1.363918 0.888202 16 6 0 -3.929419 -0.769884 0.444911 17 6 0 -3.407405 -0.218026 -1.795944 18 6 0 2.656643 -0.934462 1.064373 19 6 0 -5.260753 -0.964996 0.137153 20 6 0 -4.734537 -0.403553 -2.158101 21 6 0 -3.281045 2.423679 1.445405 22 6 0 2.397080 -1.182605 2.384952 23 6 0 -5.637965 -0.774181 -1.179992 24 6 0 3.953438 -0.572927 0.482734 25 6 0 -2.970364 3.596939 -0.251964 26 6 0 5.120800 -0.537402 1.252842 27 6 0 4.031230 -0.254635 -0.876969 28 6 0 6.331901 -0.191541 0.686078 29 6 0 5.237728 0.091885 -1.455176 30 6 0 6.396807 0.125711 -0.674836 31 6 0 7.646039 0.481612 -1.265304 32 1 0 -1.518440 -1.986328 1.025281 33 1 0 -0.334406 1.113620 1.139815 34 1 0 -1.701161 0.378221 1.996729 35 1 0 -0.098829 -2.050061 -1.675084 36 1 0 -1.754769 -2.608266 -1.388279 37 1 0 -0.394651 -3.447289 -0.632348 38 1 0 -1.022493 1.255008 -1.303308 39 1 0 -2.679154 0.066365 -2.540517 40 1 0 -5.972092 -1.251197 0.896137 41 1 0 -5.068072 -0.265316 -3.175527 42 1 0 -3.649169 1.970928 2.350777 43 1 0 3.071652 -1.160846 3.223306 44 1 0 -3.091751 4.355835 -1.006508 45 1 0 5.088270 -0.786940 2.303823 46 1 0 3.129386 -0.282491 -1.469860 47 1 0 7.228764 -0.167815 1.287735 48 1 0 5.289329 0.337119 -2.506076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521014 4.240003 6.279423 0.000000 5 N 4.941985 3.367655 6.041170 2.975166 0.000000 6 N 2.557707 5.335703 8.665805 3.075260 4.854499 7 N 5.853859 4.486861 6.286123 2.841859 1.350139 8 N 7.008943 4.507977 5.881385 4.799398 2.183677 9 N 9.329281 12.819172 15.682566 9.469510 11.210159 10 C 3.787836 2.866301 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344131 2.384610 3.809194 12 C 3.544497 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145846 6.360434 2.804771 4.993115 15 C 1.743645 4.156815 7.804547 2.977949 4.289309 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741759 3.626496 18 C 2.533756 6.249313 9.920272 4.310740 5.660394 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585656 21 C 5.786129 3.395717 5.781114 4.212469 1.339089 22 C 1.710648 5.994121 10.104226 5.030569 5.789291 23 C 7.460992 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622814 11.064992 5.108619 6.659103 25 C 6.973063 4.994422 6.159760 4.057465 2.083801 26 C 4.693866 8.700604 12.364522 6.454509 7.742407 27 C 4.962487 8.054177 10.995991 4.859253 6.820604 28 C 6.064790 9.972726 13.458235 7.381084 8.792283 29 C 6.276921 9.412140 12.207097 6.029292 7.989465 30 C 6.749111 10.296822 13.390817 7.201980 8.906583 31 C 8.172086 11.684900 14.643004 8.430253 10.160563 32 H 2.789242 2.394176 6.058277 3.295624 4.033731 33 H 3.239415 3.871456 7.397466 2.523897 2.072549 34 H 3.183855 2.296482 6.430142 3.339230 2.055263 35 H 4.385288 4.978230 6.914446 2.507558 5.179717 36 H 4.821289 3.967529 5.428296 3.088409 5.112161 37 H 3.909522 4.672833 7.043262 3.829354 5.900394 38 H 5.132312 4.527156 6.305670 0.971603 2.522035 39 H 6.390081 4.478773 4.486769 2.328692 3.894479 40 H 6.937034 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410793 42 H 5.647606 2.985719 5.846995 4.863296 2.123937 43 H 2.442976 6.797373 11.061088 6.059882 6.584580 44 H 7.926621 5.987975 6.569430 4.656260 3.121360 45 H 4.423411 8.665467 12.603995 6.932142 7.926157 46 H 4.890311 7.443422 10.076183 3.965969 6.212931 47 H 6.762499 10.822966 14.448036 8.406523 9.669255 48 H 7.097244 9.893101 12.322244 6.207969 8.342688 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588683 10.913553 13.000248 0.000000 10 C 3.204396 2.955726 4.401677 10.338430 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573763 2.420059 3.593955 10.422381 1.543451 13 C 4.635000 3.282230 4.147052 11.755464 1.526407 14 C 2.980260 5.376712 6.881279 10.009911 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503994 4.073996 4.243761 12.872220 2.558087 17 C 5.433460 3.601768 4.519718 12.109173 2.540345 18 C 1.375662 6.061301 7.812476 6.845121 4.388411 19 C 6.825724 4.960781 4.704370 14.155462 3.846244 20 C 6.768290 4.568902 4.955910 13.453471 3.829488 21 C 6.079073 2.197296 1.320752 12.471210 3.520476 22 C 2.309125 6.451318 7.900417 7.753213 4.739069 23 C 7.344574 5.142720 5.022164 14.393500 4.310439 24 C 2.447950 6.832021 8.743919 5.378830 5.502995 25 C 6.506015 1.320352 1.352012 12.062867 4.057660 26 C 3.733926 7.965301 9.784201 4.820108 6.772920 27 C 2.819334 6.733059 8.827995 4.820966 5.587049 28 C 4.864440 8.861766 10.769275 3.501764 7.875884 29 C 4.200724 7.768274 9.905291 3.502154 6.878349 30 C 5.055084 8.777169 10.828761 2.586319 7.925814 31 C 6.447672 9.929283 12.006354 1.159471 9.245196 32 H 3.318539 4.917751 5.905713 10.904196 2.133013 33 H 3.012038 2.714610 4.196466 9.453180 2.150165 34 H 3.972538 3.295220 3.911232 11.024299 2.194049 35 H 2.725797 5.315891 7.083627 9.203225 2.808863 36 H 4.012510 5.451393 6.766108 10.956129 2.750176 37 H 3.220063 6.383767 7.831216 10.051734 3.485350 38 H 3.786853 2.023477 4.124484 9.705914 1.926969 39 H 5.190631 3.551326 4.893915 11.390040 2.707253 40 H 7.567622 5.763463 5.185401 15.006609 4.704597 41 H 7.498337 5.177003 5.595974 13.842433 4.699245 42 H 6.382246 3.221592 2.148243 13.029356 3.915001 43 H 3.348409 7.280500 8.624423 7.723951 5.746923 44 H 7.236583 2.096538 2.144005 12.309881 4.891407 45 H 4.094352 8.308980 9.962424 5.620155 7.047043 46 H 2.437114 6.042894 8.196148 5.637911 4.827637 47 H 5.827901 9.779886 11.618959 3.482953 8.843858 48 H 4.827375 7.962383 10.164532 3.483763 7.219885 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842444 4.483202 17 C 3.537176 3.649803 1.392184 3.572270 4.870704 18 C 3.659717 4.396504 5.859851 4.258653 2.213768 19 C 4.437189 4.369027 2.443129 4.853590 5.815358 20 C 4.711231 4.804664 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431662 5.994504 5.375212 22 C 3.902108 4.471725 6.136364 4.769363 2.429429 23 C 5.049563 5.067013 2.784050 5.158045 6.496365 24 C 4.918915 5.538010 6.991656 5.288687 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147539 6.640073 8.275350 6.579049 4.716044 27 C 5.191283 5.842320 7.011906 5.292863 4.107538 28 C 7.333626 7.783388 9.376162 7.637271 5.959760 29 C 6.549449 7.112622 8.277414 6.556588 5.489252 30 C 7.510471 7.994326 9.381562 7.631576 6.287114 31 C 8.882117 9.323291 10.679003 8.929415 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893333 4.193910 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715921 3.897556 2.124791 3.557359 4.884527 40 H 5.154608 5.039805 3.415750 5.645340 6.465167 41 H 5.586177 5.717901 3.413973 5.322748 6.973966 42 H 4.943877 2.859310 3.756706 6.230371 5.514556 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436314 4.443282 4.780873 7.211968 7.010663 45 H 6.334650 6.776627 8.535251 6.906683 4.843736 46 H 4.536224 5.281564 6.177559 4.507762 3.699363 47 H 8.271501 8.665051 10.352894 8.619766 6.853692 48 H 7.009064 7.573923 8.532529 6.864874 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183409 6.832162 4.136893 4.805324 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885407 7.713646 1.466523 9.229001 9.082048 25 C 4.524883 4.138699 7.343674 5.119427 4.769654 26 C 9.089184 9.062416 2.503048 10.450084 10.429771 27 C 8.086085 7.495275 2.473957 9.374113 8.860144 28 C 10.280434 10.050632 3.768628 11.631387 11.428051 29 C 9.401572 8.657395 3.750135 10.671017 10.009277 30 C 10.425300 9.874088 4.258832 11.736596 11.242198 31 C 11.767850 11.088268 5.685660 13.063109 12.444246 32 H 2.762134 3.828105 4.305725 3.979547 4.793993 33 H 4.117597 4.453682 3.625838 5.440117 5.704316 34 H 2.948122 4.201327 4.645738 4.234732 5.203379 35 H 4.561431 3.783866 4.042500 5.577368 4.943085 36 H 3.386641 2.934391 5.317675 4.161635 3.785816 37 H 4.563284 4.567141 4.301576 5.516598 5.516054 38 H 3.950529 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350062 4.695238 7.061118 4.014596 5.210198 43 H 7.542368 8.249846 2.210084 8.887726 9.511552 44 H 5.392708 4.652208 8.082068 5.858649 5.164948 45 H 9.207310 9.450304 2.733278 10.574896 10.795521 46 H 7.330118 6.545237 2.659115 8.569874 7.894911 47 H 11.206154 11.074280 4.641328 12.567711 12.451904 48 H 9.742643 8.743321 4.614765 10.953830 10.057215 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761732 8.799862 0.000000 24 C 7.889495 2.532270 9.736538 0.000000 25 C 2.086654 7.655509 5.204231 8.115824 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.210003 27 C 8.126263 3.764532 9.687883 1.398626 8.015458 28 C 9.991230 4.398999 12.128453 2.417414 10.087846 29 C 9.296242 4.943702 10.913592 2.418030 9.005881 30 C 10.170394 5.203058 12.078938 2.792511 9.998607 31 C 11.424567 6.606478 13.343502 4.219359 11.110361 32 H 4.767750 4.222082 4.827319 5.677456 5.908664 33 H 3.239186 3.779422 6.088763 4.654224 3.879716 34 H 2.642705 4.402553 5.188258 5.930544 4.126456 35 H 6.314927 4.844164 5.705700 4.822755 6.493042 36 H 5.973254 5.788577 4.299589 6.342469 6.424442 37 H 6.864153 4.693256 5.910817 5.330219 7.510002 38 H 3.744633 5.589159 5.043352 5.593852 3.222447 39 H 4.669773 7.182501 3.363347 7.317104 4.217491 40 H 4.587825 8.500842 2.156269 9.957263 5.816608 41 H 5.637124 9.353547 2.136792 9.739874 5.278693 42 H 1.077124 6.819315 4.894616 8.231671 3.143080 43 H 7.507763 1.076271 9.767086 2.938355 8.439193 44 H 3.127449 8.503151 5.729779 8.726123 1.077030 45 H 9.005020 2.721330 11.277821 2.156389 9.523236 46 H 7.544253 4.025674 8.785911 2.139168 7.330771 47 H 10.825747 5.057554 13.115261 3.397043 10.980267 48 H 9.665364 5.881906 11.063419 3.397907 9.161331 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491158 8.366735 33 H 5.700695 4.999831 6.808007 6.231099 7.041176 34 H 6.923214 6.443520 8.159198 7.755373 8.531009 35 H 6.172958 4.573612 7.098131 5.754574 6.922989 36 H 7.650977 6.267280 8.691245 7.496019 8.627388 37 H 6.514721 5.462719 7.588454 6.702722 7.674115 38 H 6.891059 5.291588 7.754822 6.369166 7.531023 39 H 8.694446 6.920960 9.574787 7.990972 9.265925 40 H 11.121556 10.208011 12.351325 11.532242 12.544063 41 H 11.112947 9.385136 12.036478 10.454507 11.740946 42 H 9.187466 8.623224 10.347427 9.848503 10.652737 43 H 2.910399 4.307466 4.243382 5.305602 5.282745 44 H 9.823157 8.485874 10.599466 9.368179 10.394070 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358919 3.320352 0.000000 34 H 9.900590 2.562849 1.772888 0.000000 35 H 8.158447 3.051447 4.241230 4.684681 0.000000 36 H 9.896345 2.503583 4.718170 4.514450 1.770872 37 H 8.971599 2.478919 4.893473 4.822193 1.768347 38 H 8.703047 4.021760 2.542107 3.481320 3.451791 39 H 10.411926 4.275011 4.487698 4.651917 3.447653 40 H 13.897048 4.515762 6.118435 4.701825 6.461005 41 H 12.878489 5.762686 6.552193 6.205035 5.489082 42 H 11.953067 4.685810 3.631674 2.541023 6.706774 43 H 6.615912 5.155743 4.595145 5.162650 5.902277 44 H 11.418262 6.842989 4.766719 5.174416 7.102118 45 H 4.570566 6.835336 5.862802 6.895525 6.658316 46 H 4.585395 5.543562 4.556027 5.982304 3.686162 47 H 2.667186 8.938090 7.672385 8.974652 8.124947 48 H 2.667297 8.013402 6.746990 8.315281 5.951590 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055453 4.604978 2.384971 0.000000 40 H 4.984577 6.186027 5.968011 4.938623 0.000000 41 H 4.434146 6.199482 4.709915 2.494029 4.285751 42 H 6.207923 6.989134 4.556787 5.337887 4.230134 43 H 6.830525 5.666493 6.564191 8.234043 9.338800 44 H 7.101547 8.264567 3.739658 4.574163 6.584469 45 H 7.985989 6.764686 7.383926 9.193946 11.159244 46 H 5.410254 4.810011 4.430546 5.916684 9.453742 47 H 9.686109 8.518106 8.764768 10.624368 13.251025 48 H 7.716481 7.080976 6.490629 7.973156 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128140 0.000000 43 H 10.392408 7.465838 0.000000 44 H 5.474077 4.155702 9.290459 0.000000 45 H 11.551911 9.162471 2.247666 10.213675 0.000000 46 H 8.373047 8.100862 4.775002 7.773757 4.281633 47 H 13.082140 11.137042 4.691921 11.499564 2.448973 48 H 10.396483 10.303159 6.323591 9.414950 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655491466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257296625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003306 -0.000001981 2 9 0.000000408 -0.000003489 -0.000000781 3 9 0.000000183 -0.000000132 -0.000000611 4 8 -0.000000282 0.000001377 0.000000649 5 7 -0.000000824 -0.000001833 0.000003161 6 7 0.000000196 0.000000175 -0.000001287 7 7 -0.000000613 -0.000000180 0.000003972 8 7 -0.000000973 -0.000002379 0.000005454 9 7 -0.000000403 0.000005047 0.000000483 10 6 -0.000000021 -0.000000362 0.000000076 11 6 0.000000452 -0.000000649 -0.000001869 12 6 -0.000000132 -0.000001924 0.000001336 13 6 0.000000070 -0.000000247 -0.000000208 14 6 0.000000703 0.000001056 -0.000003174 15 6 0.000000679 -0.000001005 -0.000001924 16 6 0.000000233 -0.000001803 -0.000000750 17 6 -0.000000074 0.000001379 0.000000182 18 6 0.000000238 -0.000000646 -0.000001531 19 6 0.000000285 -0.000001867 -0.000000735 20 6 -0.000000044 0.000001444 -0.000000038 21 6 -0.000000698 -0.000002948 0.000003450 22 6 0.000000496 -0.000002489 -0.000001524 23 6 0.000000067 -0.000000207 -0.000000440 24 6 0.000000226 0.000000590 -0.000000954 25 6 -0.000001402 -0.000000693 0.000005137 26 6 0.000000301 -0.000000045 -0.000000961 27 6 -0.000000035 0.000002446 -0.000000644 28 6 0.000000099 0.000001106 -0.000000703 29 6 -0.000000038 0.000003587 -0.000000071 30 6 -0.000000044 0.000002949 -0.000000326 31 6 -0.000000468 0.000004117 0.000000285 32 1 0.000000721 -0.000001869 -0.000002452 33 1 -0.000000294 -0.000001656 0.000001675 34 1 0.000000001 -0.000003235 0.000000716 35 1 0.000000457 0.000002208 -0.000002610 36 1 0.000000698 0.000001321 -0.000003251 37 1 0.000001002 0.000000733 -0.000004511 38 1 -0.000000521 0.000001476 0.000001913 39 1 -0.000000250 0.000002603 0.000000432 40 1 0.000000442 -0.000003106 -0.000001097 41 1 -0.000000218 0.000002709 0.000000166 42 1 -0.000000441 -0.000004276 0.000002997 43 1 0.000000614 -0.000003396 -0.000001642 44 1 -0.000001470 0.000000415 0.000006258 45 1 0.000000394 -0.000001499 -0.000001316 46 1 -0.000000074 0.000002939 -0.000000473 47 1 0.000000103 0.000000547 -0.000000656 48 1 -0.000000345 0.000005019 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 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 19 20 73 DE= -8.78D-11 DEPred=-1.76D-11 R= 4.98D+00 Trust test= 4.98D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00132 0.00209 0.00326 0.00398 0.00635 Eigenvalues --- 0.00798 0.00987 0.01391 0.01495 0.01590 Eigenvalues --- 0.01732 0.01868 0.01951 0.02108 0.02123 Eigenvalues --- 0.02180 0.02188 0.02196 0.02224 0.02235 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02288 Eigenvalues --- 0.02298 0.02316 0.02321 0.02334 0.02486 Eigenvalues --- 0.02523 0.02541 0.02794 0.03211 0.04054 Eigenvalues --- 0.04931 0.04970 0.05213 0.05553 0.05672 Eigenvalues --- 0.05752 0.05850 0.05965 0.06338 0.06623 Eigenvalues --- 0.07739 0.08232 0.08538 0.09318 0.12288 Eigenvalues --- 0.15147 0.15310 0.15536 0.15888 0.15992 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16031 0.16065 0.16096 0.16677 0.17297 Eigenvalues --- 0.17882 0.19666 0.20241 0.21956 0.22067 Eigenvalues --- 0.22587 0.23076 0.23168 0.23962 0.24075 Eigenvalues --- 0.24235 0.24563 0.24741 0.24997 0.25048 Eigenvalues --- 0.25192 0.25887 0.26580 0.27106 0.27963 Eigenvalues --- 0.28848 0.29431 0.30028 0.30602 0.31908 Eigenvalues --- 0.33305 0.34052 0.34279 0.34904 0.34975 Eigenvalues --- 0.35063 0.35097 0.35363 0.35631 0.35784 Eigenvalues --- 0.35938 0.35948 0.35973 0.36033 0.36076 Eigenvalues --- 0.36164 0.36388 0.36533 0.36647 0.36868 Eigenvalues --- 0.37388 0.41491 0.42431 0.43020 0.43392 Eigenvalues --- 0.43807 0.44645 0.46059 0.46328 0.47040 Eigenvalues --- 0.47251 0.47504 0.48149 0.48348 0.48359 Eigenvalues --- 0.48679 0.50003 0.50496 0.50830 0.53016 Eigenvalues --- 0.53454 0.53930 0.56050 0.57283 0.61136 Eigenvalues --- 0.64431 0.66087 1.28125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.03464839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35451 0.64549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 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D96 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 -0.00001 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.666855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568446 2.601291 2 9 0 -3.556836 -0.948643 1.732517 3 9 0 -6.924169 -0.956233 -1.508442 4 8 0 -0.782464 0.317878 -1.213058 5 7 0 -2.185522 1.986126 0.811784 6 7 0 1.563813 -1.043259 0.235923 7 7 0 -1.977176 2.728118 -0.296782 8 7 0 -3.799993 3.456466 0.806349 9 7 0 8.661264 0.770448 -1.745183 10 6 0 -1.503148 -0.183672 -0.114879 11 6 0 -0.863788 -1.545502 0.272728 12 6 0 -1.377444 0.813513 1.056471 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773881 -2.473129 -0.935647 15 6 0 0.492091 -1.363908 0.888196 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407404 -0.218008 -1.795944 18 6 0 2.656646 -0.934452 1.064368 19 6 0 -5.260752 -0.965010 0.137139 20 6 0 -4.734534 -0.403538 -2.158106 21 6 0 -3.281066 2.423665 1.445427 22 6 0 2.397080 -1.182586 2.384948 23 6 0 -5.637962 -0.774182 -1.180004 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970387 3.596940 -0.251932 26 6 0 5.120796 -0.537345 1.252851 27 6 0 4.031250 -0.254701 -0.876989 28 6 0 6.331899 -0.191497 0.686086 29 6 0 5.237751 0.091806 -1.455197 30 6 0 6.396820 0.125687 -0.674844 31 6 0 7.646055 0.481574 -1.265312 32 1 0 -1.518434 -1.986329 1.025271 33 1 0 -0.334419 1.113624 1.139835 34 1 0 -1.701173 0.378210 1.996737 35 1 0 -0.098825 -2.050034 -1.675095 36 1 0 -1.754761 -2.608250 -1.388292 37 1 0 -0.394638 -3.447271 -0.632370 38 1 0 -1.022498 1.255030 -1.303289 39 1 0 -2.679153 0.066395 -2.540512 40 1 0 -5.972091 -1.251223 0.896119 41 1 0 -5.068068 -0.265289 -3.175531 42 1 0 -3.649189 1.970905 2.350794 43 1 0 3.071651 -1.160825 3.223303 44 1 0 -3.091775 4.355842 -1.006470 45 1 0 5.088254 -0.786826 2.303846 46 1 0 3.129415 -0.282598 -1.469891 47 1 0 7.228753 -0.167727 1.287754 48 1 0 5.289364 0.336987 -2.506108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941968 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075264 4.854513 7 N 5.853841 4.486864 6.286119 2.841858 1.350139 8 N 7.008927 4.507982 5.881382 4.799398 2.183677 9 N 9.329282 12.819190 15.682576 9.469528 11.210206 10 C 3.787827 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660404 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585651 21 C 5.786114 3.395722 5.781112 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030561 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064996 5.108625 6.659124 25 C 6.973046 4.994425 6.159756 4.057465 2.083800 26 C 4.693865 8.700606 12.364521 6.454501 7.742398 27 C 4.962489 8.054200 10.996003 4.859283 6.820668 28 C 6.064790 9.972731 13.458235 7.381082 8.792286 29 C 6.276923 9.412164 12.207109 6.029322 7.989533 30 C 6.749112 10.296837 13.390825 7.201995 8.906621 31 C 8.172087 11.684916 14.643012 8.430270 10.160606 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239394 3.871458 7.397465 2.523898 2.072549 34 H 3.183843 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914441 2.507558 5.179716 36 H 4.821293 3.967520 5.428294 3.088413 5.112160 37 H 3.909534 4.672829 7.043262 3.829354 5.900394 38 H 5.132297 4.527158 6.305671 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298025 5.180707 2.588764 4.749504 5.410787 42 H 5.647593 2.985725 5.846993 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059873 6.584573 44 H 7.926603 5.987978 6.569426 4.656259 3.121360 45 H 4.423410 8.665459 12.603989 6.932122 7.926117 46 H 4.890314 7.443453 10.076201 3.966022 6.213027 47 H 6.762498 10.822965 14.448033 8.406514 9.669240 48 H 7.097246 9.893131 12.322262 6.208014 8.342781 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588684 10.913604 13.000305 0.000000 10 C 3.204403 2.955725 4.401678 10.338448 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573778 2.420059 3.593955 10.422416 1.543450 13 C 4.635004 3.282229 4.147052 11.755479 1.526407 14 C 2.980255 5.376712 6.881279 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073996 4.243763 12.872235 2.558087 17 C 5.433463 3.601762 4.519714 12.109185 2.540345 18 C 1.375662 6.061308 7.812485 6.845122 4.388414 19 C 6.825728 4.960781 4.704371 14.155475 3.846244 20 C 6.768293 4.568896 4.955904 13.453481 3.829488 21 C 6.079088 2.197296 1.320752 12.471261 3.520476 22 C 2.309125 6.451310 7.900411 7.753214 4.739066 23 C 7.344577 5.142717 5.022162 14.393511 4.310439 24 C 2.447951 6.832041 8.743942 5.378830 5.503003 25 C 6.506029 1.320352 1.352012 12.062924 4.057660 26 C 3.733928 7.965288 9.784189 4.820108 6.772916 27 C 2.819334 6.733130 8.828066 4.820966 5.587076 28 C 4.864441 8.861767 10.769277 3.501764 7.875885 29 C 4.200724 7.768349 9.905370 3.502154 6.878377 30 C 5.055086 8.777209 10.828805 2.586319 7.925829 31 C 6.447673 9.929330 12.006405 1.159471 9.245213 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012056 2.714610 4.196466 9.453222 2.150165 34 H 3.972553 3.295220 3.911232 11.024333 2.194048 35 H 2.725794 5.315890 7.083626 9.203216 2.808862 36 H 4.012506 5.451393 6.766107 10.956119 2.750176 37 H 3.220052 6.383766 7.831216 10.051709 3.485350 38 H 3.786860 2.023476 4.124484 9.705943 1.926969 39 H 5.190634 3.551319 4.893909 11.390052 2.707253 40 H 7.567626 5.763464 5.185404 15.006622 4.704598 41 H 7.498339 5.176997 5.595967 13.842442 4.699245 42 H 6.382261 3.221592 2.148243 13.029404 3.915002 43 H 3.348409 7.280490 8.624415 7.723952 5.746918 44 H 7.236596 2.096538 2.144005 12.309942 4.891406 45 H 4.094356 8.308935 9.962377 5.620154 7.047028 46 H 2.437112 6.043002 8.196253 5.637911 4.827679 47 H 5.827903 9.779867 11.618940 3.482954 8.843853 48 H 4.827374 7.962489 10.164641 3.483763 7.219923 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125348 21 C 4.792989 2.523421 3.431661 5.994504 5.375215 22 C 3.902108 4.471721 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538028 6.991662 5.288682 3.573656 25 C 5.581912 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640067 8.275347 6.579057 4.716045 27 C 5.191283 5.842372 7.011927 5.292840 4.107538 28 C 7.333628 7.783392 9.376163 7.637275 5.959761 29 C 6.549450 7.112674 8.277435 6.556565 5.489252 30 C 7.510473 7.994356 9.381574 7.631567 6.287115 31 C 8.882119 9.323325 10.679016 8.929405 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154607 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514560 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776597 8.535240 6.906704 4.843738 46 H 4.536223 5.281642 6.177591 4.507723 3.699363 47 H 8.271503 8.665042 10.352890 8.619777 6.853693 48 H 7.009064 7.573993 8.532558 6.864841 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183405 6.832172 4.136893 4.805319 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713650 1.466523 9.229007 9.082052 25 C 4.524884 4.138693 7.343682 5.119427 4.769647 26 C 9.089183 9.062412 2.503048 10.450083 10.429768 27 C 8.086105 7.495292 2.473958 9.374129 8.860157 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401592 8.657413 3.750136 10.671034 10.009292 30 C 10.425312 9.874097 4.258832 11.736606 11.242206 31 C 11.767864 11.088279 5.685661 13.063121 12.444255 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948121 4.201325 4.645749 4.234731 5.203377 35 H 4.561426 3.783863 4.042500 5.577362 4.943081 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892417 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695235 7.061130 4.014597 5.210195 43 H 7.542369 8.249842 2.210084 8.887727 9.511550 44 H 5.392709 4.652202 8.082074 5.858648 5.164941 45 H 9.207301 9.450293 2.733279 10.574890 10.795512 46 H 7.330146 6.545264 2.659115 8.569897 7.894933 47 H 11.206151 11.074275 4.641329 12.567709 12.451900 48 H 9.742670 8.743347 4.614766 10.953853 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889517 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115845 0.000000 26 C 8.910440 3.019372 11.032939 1.398951 9.209990 27 C 8.126329 3.764534 9.687897 1.398626 8.015532 28 C 9.991234 4.398998 12.128453 2.417414 10.087847 29 C 9.296313 4.943703 10.913607 2.418031 9.005961 30 C 10.170434 5.203059 12.078946 2.792512 9.998651 31 C 11.424613 6.606479 13.343512 4.219360 11.110413 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239185 3.779415 6.088763 4.654246 3.879716 34 H 2.642705 4.402553 5.188256 5.930563 4.126456 35 H 6.314927 4.844168 5.705695 4.822752 6.493041 36 H 5.973252 5.788579 4.299586 6.342465 6.424441 37 H 6.864153 4.693261 5.910817 5.330208 7.510001 38 H 3.744633 5.589149 5.043352 5.593861 3.222447 39 H 4.669768 7.182497 3.363347 7.317107 4.217483 40 H 4.587827 8.500844 2.156269 9.957270 5.816609 41 H 5.637118 9.353545 2.136792 9.739876 5.278685 42 H 1.077124 6.819314 4.894614 8.231693 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503142 5.729775 8.726143 1.077030 45 H 9.004979 2.721327 11.277813 2.156389 9.523187 46 H 7.544349 4.025678 8.785932 2.139168 7.330882 47 H 10.825732 5.057553 13.115258 3.397044 10.980246 48 H 9.665460 5.881908 11.063440 3.397907 9.161446 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366735 33 H 5.700687 4.999896 6.808012 6.231162 7.041211 34 H 6.923212 6.443567 8.159204 7.755421 8.531038 35 H 6.172968 4.573589 7.098137 5.754553 6.922981 36 H 7.650984 6.267261 8.691249 7.496000 8.627381 37 H 6.514732 5.462676 7.588457 6.702680 7.674095 38 H 6.891047 5.291634 7.754819 6.369214 7.531046 39 H 8.694441 6.920977 9.574784 7.990990 9.265933 40 H 11.121557 10.208027 12.351328 11.532259 12.544074 41 H 11.112944 9.385148 12.036477 10.454519 11.740952 42 H 9.187461 8.623286 10.347432 9.848568 10.652775 43 H 2.910395 4.307469 4.243381 5.305604 5.282746 44 H 9.823142 8.485950 10.599465 9.368264 10.394115 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358958 3.320350 0.000000 34 H 9.900622 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971576 2.478920 4.893475 4.822193 1.768347 38 H 8.703074 4.021760 2.542107 3.481320 3.451791 39 H 10.411936 4.275015 4.487696 4.651914 3.447653 40 H 13.897060 4.515764 6.118435 4.701825 6.460999 41 H 12.878496 5.762692 6.552192 6.205033 5.489080 42 H 11.953111 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595136 5.162649 5.902281 44 H 11.418316 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835341 5.862765 6.895502 6.658337 46 H 4.585395 5.543558 4.556123 5.982371 3.686119 47 H 2.667186 8.938092 7.672373 8.974647 8.124959 48 H 2.667297 8.013398 6.747074 8.315343 5.951557 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055461 4.604983 2.384969 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556787 5.337884 4.230137 43 H 6.830527 5.666499 6.564180 8.234038 9.338803 44 H 7.101547 8.264567 3.739658 4.574155 6.584470 45 H 7.986008 6.764720 7.383894 9.193933 11.159238 46 H 5.410221 4.809942 4.430626 5.916713 9.453764 47 H 9.686119 8.518120 8.764753 10.624361 13.251024 48 H 7.716452 7.080916 6.490700 7.973184 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392405 7.465836 0.000000 44 H 5.474067 4.155702 9.290447 0.000000 45 H 11.551902 9.162434 2.247657 10.213623 0.000000 46 H 8.373066 8.100950 4.775007 7.773872 4.281633 47 H 13.082134 11.137030 4.691918 11.499541 2.448972 48 H 10.396502 10.303248 6.323594 9.415073 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648962623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250767798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3628 2915. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003291 -0.000002093 2 9 0.000000399 -0.000003471 -0.000000915 3 9 0.000000137 -0.000000141 -0.000000615 4 8 -0.000000230 0.000001429 0.000000601 5 7 -0.000000394 -0.000001834 0.000002808 6 7 0.000000395 0.000000192 -0.000001422 7 7 -0.000001045 -0.000000148 0.000004091 8 7 -0.000001060 -0.000002091 0.000004967 9 7 -0.000000335 0.000005119 0.000000458 10 6 0.000000021 -0.000000289 -0.000000016 11 6 0.000000514 -0.000000660 -0.000001865 12 6 -0.000000234 -0.000001843 0.000001368 13 6 0.000000065 -0.000000274 -0.000000188 14 6 0.000000665 0.000001008 -0.000003151 15 6 0.000000342 -0.000001090 -0.000001679 16 6 0.000000278 -0.000001858 -0.000000465 17 6 -0.000000133 0.000001356 0.000000061 18 6 0.000000447 -0.000000614 -0.000001214 19 6 0.000000258 -0.000001847 -0.000000760 20 6 -0.000000066 0.000001428 -0.000000032 21 6 -0.000000707 -0.000003044 0.000003723 22 6 0.000000542 -0.000002461 -0.000001767 23 6 0.000000143 -0.000000170 -0.000000507 24 6 0.000000126 0.000000565 -0.000000941 25 6 -0.000001149 -0.000000728 0.000005260 26 6 0.000000249 -0.000000095 -0.000001028 27 6 -0.000000003 0.000002467 -0.000000510 28 6 0.000000090 0.000001055 -0.000000678 29 6 -0.000000139 0.000003640 -0.000000135 30 6 -0.000000072 0.000002932 -0.000000194 31 6 -0.000000453 0.000004069 0.000000257 32 1 0.000000665 -0.000001872 -0.000002438 33 1 -0.000000285 -0.000001665 0.000001666 34 1 -0.000000003 -0.000003265 0.000000813 35 1 0.000000496 0.000002247 -0.000002652 36 1 0.000000664 0.000001324 -0.000003268 37 1 0.000001007 0.000000723 -0.000004501 38 1 -0.000000533 0.000001412 0.000001929 39 1 -0.000000248 0.000002592 0.000000439 40 1 0.000000427 -0.000003099 -0.000001078 41 1 -0.000000193 0.000002698 0.000000189 42 1 -0.000000509 -0.000004384 0.000003196 43 1 0.000000571 -0.000003408 -0.000001704 44 1 -0.000001485 0.000000355 0.000006323 45 1 0.000000400 -0.000001544 -0.000001337 46 1 -0.000000067 0.000002991 -0.000000503 47 1 0.000000103 0.000000508 -0.000000675 48 1 -0.000000346 0.000005075 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000038 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 19 20 74 DE= -9.55D-12 DEPred=-3.67D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00254 0.00337 0.00358 0.00644 Eigenvalues --- 0.00781 0.00994 0.01377 0.01502 0.01590 Eigenvalues --- 0.01732 0.01869 0.01951 0.02105 0.02123 Eigenvalues --- 0.02179 0.02185 0.02192 0.02225 0.02235 Eigenvalues --- 0.02237 0.02246 0.02259 0.02284 0.02287 Eigenvalues --- 0.02300 0.02316 0.02322 0.02334 0.02484 Eigenvalues --- 0.02521 0.02541 0.02796 0.03204 0.04025 Eigenvalues --- 0.04943 0.04978 0.05177 0.05541 0.05671 Eigenvalues --- 0.05752 0.05875 0.05966 0.06350 0.06519 Eigenvalues --- 0.07718 0.08171 0.08535 0.09294 0.12348 Eigenvalues --- 0.14957 0.15309 0.15546 0.15899 0.15992 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16033 0.16069 0.16096 0.16749 0.17287 Eigenvalues --- 0.17833 0.19608 0.20320 0.21981 0.22067 Eigenvalues --- 0.22552 0.22907 0.23166 0.23869 0.24042 Eigenvalues --- 0.24248 0.24559 0.24741 0.25001 0.25055 Eigenvalues --- 0.25186 0.25881 0.26534 0.27045 0.27891 Eigenvalues --- 0.28821 0.29448 0.30002 0.30668 0.31764 Eigenvalues --- 0.33305 0.34096 0.34232 0.34907 0.34976 Eigenvalues --- 0.35055 0.35106 0.35372 0.35638 0.35789 Eigenvalues --- 0.35938 0.35955 0.35979 0.36034 0.36077 Eigenvalues --- 0.36169 0.36389 0.36536 0.36622 0.36908 Eigenvalues --- 0.37494 0.41524 0.42424 0.43015 0.43324 Eigenvalues --- 0.43702 0.44610 0.45973 0.46308 0.47099 Eigenvalues --- 0.47262 0.47497 0.48133 0.48353 0.48406 Eigenvalues --- 0.48687 0.49995 0.50495 0.51097 0.52974 Eigenvalues --- 0.53453 0.53886 0.56117 0.57225 0.60924 Eigenvalues --- 0.64358 0.66063 1.28126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.44502043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63232 0.36768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 -0.00000 0.00000 -0.00000 2.26863 A6 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 -0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 -0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 -0.00000 0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 -0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 -0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 -0.00000 0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 -0.00000 0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 0.00000 -0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 -0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 0.00000 2.07485 A66 2.00402 0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 -0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A80 2.09206 0.00000 -0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 -0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 -0.00000 0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 -0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 -0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 -0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 -0.00000 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0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 -0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 0.00000 0.00000 0.00370 D86 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D87 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00002 0.00000 0.00002 -3.06201 D90 0.07933 0.00000 0.00002 0.00000 0.00002 0.07935 D91 0.08228 0.00000 0.00002 0.00000 0.00002 0.08230 D92 -3.05954 0.00000 0.00002 0.00000 0.00002 -3.05952 D93 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -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 0.000012 0.000004 NO Predicted change in Energy=-8.495529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568446 2.601295 2 9 0 -3.556837 -0.948639 1.732519 3 9 0 -6.924167 -0.956235 -1.508443 4 8 0 -0.782462 0.317874 -1.213058 5 7 0 -2.185520 1.986128 0.811779 6 7 0 1.563812 -1.043259 0.235926 7 7 0 -1.977172 2.728117 -0.296787 8 7 0 -3.799991 3.456468 0.806338 9 7 0 8.661258 0.770456 -1.745186 10 6 0 -1.503147 -0.183674 -0.114877 11 6 0 -0.863788 -1.545503 0.272733 12 6 0 -1.377443 0.813514 1.056470 13 6 0 -2.968398 -0.395092 -0.486709 14 6 0 -0.773882 -2.473132 -0.935640 15 6 0 0.492091 -1.363909 0.888201 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407402 -0.218012 -1.795944 18 6 0 2.656646 -0.934453 1.064371 19 6 0 -5.260752 -0.965008 0.137140 20 6 0 -4.734532 -0.403542 -2.158106 21 6 0 -3.281066 2.423668 1.445419 22 6 0 2.397081 -1.182587 2.384951 23 6 0 -5.637961 -0.774183 -1.180004 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970383 3.596939 -0.251942 26 6 0 5.120799 -0.537367 1.252846 27 6 0 4.031244 -0.254678 -0.876983 28 6 0 6.331902 -0.191516 0.686080 29 6 0 5.237744 0.091831 -1.455191 30 6 0 6.396817 0.125691 -0.674844 31 6 0 7.646050 0.481580 -1.265314 32 1 0 -1.518435 -1.986327 1.025277 33 1 0 -0.334418 1.113624 1.139834 34 1 0 -1.701174 0.378213 1.996737 35 1 0 -0.098826 -2.050040 -1.675090 36 1 0 -1.754762 -2.608255 -1.388284 37 1 0 -0.394639 -3.447274 -0.632361 38 1 0 -1.022496 1.255026 -1.303291 39 1 0 -2.679150 0.066389 -2.540512 40 1 0 -5.972092 -1.251220 0.896120 41 1 0 -5.068065 -0.265296 -3.175532 42 1 0 -3.649191 1.970909 2.350786 43 1 0 3.071653 -1.160825 3.223305 44 1 0 -3.091769 4.355839 -1.006481 45 1 0 5.088262 -0.786867 2.303836 46 1 0 3.129405 -0.282560 -1.469880 47 1 0 7.228760 -0.167763 1.287743 48 1 0 5.289351 0.337030 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941972 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075263 4.854512 7 N 5.853844 4.486865 6.286121 2.841858 1.350139 8 N 7.008932 4.507982 5.881380 4.799397 2.183677 9 N 9.329282 12.819187 15.682570 9.469522 11.210198 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145840 6.360432 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209066 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249320 9.920274 4.310739 5.660404 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127034 4.585651 21 C 5.786119 3.395722 5.781110 4.212468 1.339089 22 C 1.710648 5.994126 10.104228 5.030561 5.789288 23 C 7.460994 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064995 5.108622 6.659122 25 C 6.973049 4.994426 6.159756 4.057463 2.083800 26 C 4.693866 8.700609 12.364522 6.454504 7.742407 27 C 4.962488 8.054194 10.995997 4.859272 6.820651 28 C 6.064791 9.972734 13.458235 7.381082 8.792293 29 C 6.276922 9.412158 12.207103 6.029312 7.989516 30 C 6.749112 10.296835 13.390821 7.201990 8.906615 31 C 8.172086 11.684914 14.643008 8.430264 10.160598 32 H 2.789243 2.394175 6.058282 3.295624 4.033731 33 H 3.239397 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978225 6.914439 2.507558 5.179716 36 H 4.821293 3.967520 5.428293 3.088414 5.112160 37 H 3.909531 4.672829 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937037 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749503 5.410787 42 H 5.647599 2.985724 5.846990 4.863296 2.123937 43 H 2.442975 6.797378 11.061091 6.059874 6.584576 44 H 7.926607 5.987979 6.569427 4.656258 3.121360 45 H 4.423411 8.665467 12.603993 6.932128 7.926137 46 H 4.890313 7.443443 10.076192 3.966003 6.212998 47 H 6.762499 10.822970 14.448034 8.406517 9.669253 48 H 7.097245 9.893123 12.322252 6.207999 8.342754 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913592 13.000295 0.000000 10 C 3.204402 2.955726 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573777 2.420059 3.593955 10.422411 1.543450 13 C 4.635003 3.282230 4.147051 11.755474 1.526407 14 C 2.980255 5.376712 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073998 4.243763 12.872231 2.558087 17 C 5.433461 3.601764 4.519712 12.109179 2.540344 18 C 1.375662 6.061307 7.812486 6.845121 4.388414 19 C 6.825728 4.960783 4.704370 14.155471 3.846244 20 C 6.768292 4.568898 4.955902 13.453474 3.829488 21 C 6.079087 2.197296 1.320752 12.471254 3.520475 22 C 2.309125 6.451311 7.900415 7.753214 4.739067 23 C 7.344576 5.142719 5.022160 14.393506 4.310439 24 C 2.447950 6.832037 8.743940 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062912 4.057659 26 C 3.733927 7.965296 9.784201 4.820108 6.772919 27 C 2.819334 6.733108 8.828047 4.820966 5.587068 28 C 4.864440 8.861771 10.769285 3.501764 7.875886 29 C 4.200724 7.768327 9.905349 3.502154 6.878368 30 C 5.055085 8.777200 10.828798 2.586319 7.925825 31 C 6.447672 9.929319 12.006397 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012055 2.714610 4.196466 9.453216 2.150165 34 H 3.972553 3.295220 3.911232 11.024330 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012506 5.451394 6.766106 10.956119 2.750176 37 H 3.220053 6.383766 7.831215 10.051712 3.485350 38 H 3.786858 2.023476 4.124483 9.705935 1.926969 39 H 5.190632 3.551320 4.893907 11.390045 2.707253 40 H 7.567625 5.763465 5.185403 15.006619 4.704597 41 H 7.498338 5.176998 5.595965 13.842435 4.699245 42 H 6.382260 3.221592 2.148243 13.029399 3.915001 43 H 3.348409 7.280491 8.624420 7.723952 5.746920 44 H 7.236593 2.096538 2.144005 12.309927 4.891406 45 H 4.094354 8.308954 9.962401 5.620154 7.047035 46 H 2.437113 6.042967 8.196220 5.637911 4.827665 47 H 5.827902 9.779879 11.618956 3.482953 8.843857 48 H 4.827374 7.962457 10.164609 3.483763 7.219911 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431659 5.994503 5.375215 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538027 6.991661 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640075 8.275350 6.579053 4.716045 27 C 5.191282 5.842359 7.011919 5.292845 4.107537 28 C 7.333627 7.783397 9.376164 7.637271 5.959760 29 C 6.549449 7.112662 8.277428 6.556570 5.489252 30 C 7.510472 7.994352 9.381570 7.631568 6.287114 31 C 8.882117 9.323320 10.679012 8.929405 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154608 5.039805 3.415750 5.645334 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328006 7.129711 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334652 6.776613 8.535245 6.906695 4.843737 46 H 4.536223 5.281619 6.177579 4.507734 3.699362 47 H 8.271502 8.665052 10.352893 8.619770 6.853693 48 H 7.009063 7.573974 8.532547 6.864849 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183403 6.832174 4.136892 4.805317 22 C 6.630137 7.218193 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713648 1.466523 9.229006 9.082049 25 C 4.524884 4.138692 7.343681 5.119427 4.769647 26 C 9.089186 9.062413 2.503048 10.450085 10.429768 27 C 8.086099 7.495284 2.473957 9.374124 8.860150 28 C 10.280438 10.050631 3.768628 11.631390 11.428049 29 C 9.401586 8.657405 3.750136 10.671028 10.009284 30 C 10.425309 9.874093 4.258832 11.736603 11.242201 31 C 11.767860 11.088273 5.685660 13.063118 12.444249 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948120 4.201324 4.645751 4.234730 5.203376 35 H 4.561425 3.783862 4.042500 5.577361 4.943080 36 H 3.386634 2.934394 5.317674 4.161628 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695232 7.061132 4.014594 5.210191 43 H 7.542371 8.249843 2.210084 8.887729 9.511551 44 H 5.392709 4.652202 8.082073 5.858649 5.164941 45 H 9.207307 9.450297 2.733279 10.574895 10.795516 46 H 7.330136 6.545252 2.659115 8.569888 7.894922 47 H 11.206155 11.074276 4.641329 12.567712 12.451900 48 H 9.742661 8.743335 4.614766 10.953844 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761728 8.799864 0.000000 24 C 7.889516 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204227 8.115841 0.000000 26 C 8.910451 3.019373 11.032940 1.398951 9.210000 27 C 8.126312 3.764533 9.687891 1.398626 8.015510 28 C 9.991242 4.398999 12.128453 2.417414 10.087853 29 C 9.296295 4.943703 10.913600 2.418031 9.005938 30 C 10.170429 5.203059 12.078942 2.792512 9.998642 31 C 11.424607 6.606479 13.343507 4.219359 11.110402 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654245 3.879717 34 H 2.642705 4.402557 5.188255 5.930563 4.126456 35 H 6.314926 4.844167 5.705694 4.822751 6.493039 36 H 5.973251 5.788578 4.299585 6.342465 6.424441 37 H 6.864152 4.693259 5.910817 5.330208 7.510001 38 H 3.744631 5.589150 5.043352 5.593859 3.222445 39 H 4.669766 7.182497 3.363347 7.317104 4.217482 40 H 4.587826 8.500846 2.156269 9.957270 5.816610 41 H 5.637116 9.353545 2.136792 9.739873 5.278684 42 H 1.077124 6.819319 4.894611 8.231694 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439186 44 H 3.127448 8.503144 5.729776 8.726139 1.077030 45 H 9.005002 2.721329 11.277818 2.156389 9.523209 46 H 7.544320 4.025676 8.785922 2.139168 7.330845 47 H 10.825747 5.057554 13.115259 3.397043 10.980260 48 H 9.665433 5.881907 11.063430 3.397907 9.161410 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700697 4.999881 6.808018 6.231148 7.041207 34 H 6.923221 6.443557 8.159211 7.755411 8.531036 35 H 6.172963 4.573595 7.098133 5.754558 6.922981 36 H 7.650980 6.267265 8.691245 7.496004 8.627381 37 H 6.514724 5.462687 7.588451 6.702690 7.674097 38 H 6.891051 5.291619 7.754821 6.369199 7.531039 39 H 8.694441 6.920968 9.574783 7.990981 9.265928 40 H 11.121559 10.208022 12.351330 11.532253 12.544071 41 H 11.112944 9.385140 12.036475 10.454511 11.740947 42 H 9.187473 8.623271 10.347441 9.848554 10.652772 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823152 8.485927 10.599471 9.368238 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358953 3.320349 0.000000 34 H 9.900619 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241235 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411930 4.275016 4.487697 4.651914 3.447652 40 H 13.897057 4.515765 6.118435 4.701824 6.460998 41 H 12.878489 5.762692 6.552192 6.205032 5.489078 42 H 11.953107 4.685811 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162653 5.902280 44 H 11.418303 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835339 5.862784 6.895518 6.658329 46 H 4.585395 5.543558 4.556096 5.982353 3.686132 47 H 2.667185 8.938091 7.672385 8.974658 8.124953 48 H 2.667297 8.013398 6.747052 8.315328 5.951565 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055461 4.604983 2.384969 0.000000 40 H 4.984568 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337881 4.230134 43 H 6.830527 5.666497 6.564181 8.234038 9.338805 44 H 7.101547 8.264566 3.739656 4.574154 6.584471 45 H 7.986000 6.764704 7.383906 9.193936 11.159244 46 H 5.410231 4.809962 4.430599 5.916699 9.453756 47 H 9.686113 8.518110 8.764760 10.624361 13.251028 48 H 7.716460 7.080932 6.490677 7.973171 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128132 0.000000 43 H 10.392406 7.465842 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551905 9.162458 2.247661 10.213645 0.000000 46 H 8.373056 8.100924 4.775005 7.773834 4.281633 47 H 13.082134 11.137046 4.691920 11.499555 2.448972 48 H 10.396491 10.303225 6.323593 9.415034 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650534151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252339305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003282 -0.000002037 2 9 0.000000404 -0.000003474 -0.000000856 3 9 0.000000162 -0.000000142 -0.000000609 4 8 -0.000000223 0.000001383 0.000000646 5 7 -0.000000644 -0.000001746 0.000003075 6 7 0.000000298 0.000000156 -0.000001412 7 7 -0.000000939 -0.000000330 0.000003876 8 7 -0.000001117 -0.000002450 0.000005115 9 7 -0.000000455 0.000005078 0.000000515 10 6 0.000000022 -0.000000334 -0.000000007 11 6 0.000000457 -0.000000628 -0.000001900 12 6 -0.000000196 -0.000001872 0.000001335 13 6 0.000000042 -0.000000281 -0.000000151 14 6 0.000000674 0.000001011 -0.000003159 15 6 0.000000510 -0.000001056 -0.000001766 16 6 0.000000226 -0.000001848 -0.000000639 17 6 -0.000000101 0.000001354 0.000000119 18 6 0.000000313 -0.000000587 -0.000001359 19 6 0.000000303 -0.000001844 -0.000000755 20 6 -0.000000083 0.000001426 -0.000000033 21 6 -0.000000648 -0.000002962 0.000003718 22 6 0.000000530 -0.000002513 -0.000001630 23 6 0.000000108 -0.000000178 -0.000000463 24 6 0.000000212 0.000000600 -0.000000955 25 6 -0.000001090 -0.000000450 0.000005316 26 6 0.000000223 -0.000000098 -0.000000984 27 6 -0.000000034 0.000002452 -0.000000540 28 6 0.000000065 0.000001049 -0.000000562 29 6 -0.000000235 0.000003603 -0.000000179 30 6 -0.000000151 0.000002920 -0.000000201 31 6 -0.000000142 0.000004157 0.000000116 32 1 0.000000676 -0.000001870 -0.000002436 33 1 -0.000000295 -0.000001644 0.000001672 34 1 0.000000013 -0.000003247 0.000000778 35 1 0.000000483 0.000002235 -0.000002634 36 1 0.000000687 0.000001325 -0.000003257 37 1 0.000001004 0.000000730 -0.000004508 38 1 -0.000000526 0.000001450 0.000001916 39 1 -0.000000256 0.000002593 0.000000438 40 1 0.000000434 -0.000003099 -0.000001092 41 1 -0.000000200 0.000002704 0.000000173 42 1 -0.000000449 -0.000004323 0.000003060 43 1 0.000000594 -0.000003406 -0.000001680 44 1 -0.000001486 0.000000395 0.000006264 45 1 0.000000398 -0.000001515 -0.000001339 46 1 -0.000000053 0.000002965 -0.000000493 47 1 0.000000140 0.000000537 -0.000000656 48 1 -0.000000331 0.000005054 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 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 19 20 75 DE= 3.68D-11 DEPred=-8.50D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00238 0.00339 0.00360 0.00633 Eigenvalues --- 0.00792 0.00989 0.01385 0.01496 0.01589 Eigenvalues --- 0.01729 0.01868 0.01951 0.02106 0.02123 Eigenvalues --- 0.02180 0.02187 0.02195 0.02224 0.02235 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02287 Eigenvalues --- 0.02299 0.02316 0.02321 0.02334 0.02489 Eigenvalues --- 0.02522 0.02541 0.02801 0.03212 0.04057 Eigenvalues --- 0.04933 0.04976 0.05200 0.05545 0.05673 Eigenvalues --- 0.05754 0.05851 0.05967 0.06321 0.06591 Eigenvalues --- 0.07731 0.08225 0.08516 0.09307 0.12302 Eigenvalues --- 0.15086 0.15307 0.15553 0.15884 0.15992 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16066 0.16099 0.16713 0.17305 Eigenvalues --- 0.17857 0.19648 0.20324 0.21967 0.22068 Eigenvalues --- 0.22602 0.23106 0.23161 0.23998 0.24049 Eigenvalues --- 0.24218 0.24568 0.24738 0.25000 0.25047 Eigenvalues --- 0.25198 0.25887 0.26574 0.27089 0.27984 Eigenvalues --- 0.28878 0.29431 0.30039 0.30618 0.31919 Eigenvalues --- 0.33288 0.34071 0.34260 0.34916 0.34976 Eigenvalues --- 0.35058 0.35115 0.35373 0.35644 0.35785 Eigenvalues --- 0.35938 0.35947 0.35978 0.36033 0.36076 Eigenvalues --- 0.36165 0.36389 0.36534 0.36640 0.36876 Eigenvalues --- 0.37352 0.41492 0.42411 0.43021 0.43377 Eigenvalues --- 0.43774 0.44660 0.46049 0.46374 0.47067 Eigenvalues --- 0.47268 0.47503 0.48145 0.48359 0.48375 Eigenvalues --- 0.48671 0.49983 0.50488 0.50916 0.52973 Eigenvalues --- 0.53464 0.53937 0.56079 0.57285 0.61166 Eigenvalues --- 0.64577 0.66090 1.28146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.16374989D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24008680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.060036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568443 2.601290 2 9 0 -3.556836 -0.948648 1.732515 3 9 0 -6.924168 -0.956232 -1.508444 4 8 0 -0.782464 0.317882 -1.213056 5 7 0 -2.185524 1.986125 0.811787 6 7 0 1.563814 -1.043259 0.235921 7 7 0 -1.977178 2.728119 -0.296776 8 7 0 -3.799997 3.456462 0.806352 9 7 0 8.661267 0.770440 -1.745184 10 6 0 -1.503148 -0.183671 -0.114878 11 6 0 -0.863787 -1.545501 0.272727 12 6 0 -1.377445 0.813512 1.056473 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773880 -2.473125 -0.935651 15 6 0 0.492092 -1.363908 0.888195 16 6 0 -3.929420 -0.769897 0.444902 17 6 0 -3.407404 -0.218003 -1.795944 18 6 0 2.656647 -0.934451 1.064367 19 6 0 -5.260752 -0.965012 0.137138 20 6 0 -4.734534 -0.403533 -2.158106 21 6 0 -3.281070 2.423661 1.445430 22 6 0 2.397080 -1.182584 2.384948 23 6 0 -5.637962 -0.774180 -1.180005 24 6 0 3.953445 -0.572926 0.482728 25 6 0 -2.970389 3.596940 -0.251927 26 6 0 5.120794 -0.537332 1.252853 27 6 0 4.031254 -0.254715 -0.876993 28 6 0 6.331898 -0.191486 0.686088 29 6 0 5.237756 0.091789 -1.455201 30 6 0 6.396822 0.125683 -0.674845 31 6 0 7.646057 0.481568 -1.265313 32 1 0 -1.518433 -1.986330 1.025269 33 1 0 -0.334421 1.113624 1.139837 34 1 0 -1.701174 0.378207 1.996739 35 1 0 -0.098825 -2.050029 -1.675099 36 1 0 -1.754760 -2.608248 -1.388295 37 1 0 -0.394635 -3.447268 -0.632375 38 1 0 -1.022498 1.255034 -1.303285 39 1 0 -2.679153 0.066402 -2.540511 40 1 0 -5.972091 -1.251228 0.896117 41 1 0 -5.068068 -0.265282 -3.175530 42 1 0 -3.649194 1.970899 2.350795 43 1 0 3.071651 -1.160823 3.223303 44 1 0 -3.091778 4.355843 -1.006463 45 1 0 5.088250 -0.786800 2.303851 46 1 0 3.129421 -0.282623 -1.469898 47 1 0 7.228750 -0.167705 1.287759 48 1 0 5.289371 0.336958 -2.506115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521000 4.240003 6.279423 0.000000 5 N 4.941965 3.367660 6.041166 2.975165 0.000000 6 N 2.557707 5.335709 8.665808 3.075266 4.854515 7 N 5.853837 4.486865 6.286119 2.841857 1.350139 8 N 7.008924 4.507983 5.881377 4.799397 2.183677 9 N 9.329282 12.819192 15.682578 9.469531 11.210213 10 C 3.787825 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120853 6.344133 2.384609 3.809194 12 C 3.544478 2.883052 6.362149 2.398002 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145839 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977946 4.289311 16 C 5.209062 1.352301 3.580335 3.719599 3.281987 17 C 6.196664 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249319 9.920275 4.310740 5.660404 19 C 6.519253 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585650 21 C 5.786111 3.395723 5.781108 4.212468 1.339089 22 C 1.710648 5.994123 10.104227 5.030560 5.789284 23 C 7.460991 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622824 11.064997 5.108626 6.659126 25 C 6.973042 4.994427 6.159755 4.057463 2.083800 26 C 4.693865 8.700604 12.364520 6.454499 7.742394 27 C 4.962489 8.054203 10.996006 4.859289 6.820680 28 C 6.064790 9.972730 13.458235 7.381081 8.792284 29 C 6.276923 9.412167 12.207112 6.029328 7.989545 30 C 6.749112 10.296838 13.390826 7.201997 8.906626 31 C 8.172087 11.684918 14.643014 8.430273 10.160612 32 H 2.789243 2.394174 6.058282 3.295624 4.033730 33 H 3.239391 3.871459 7.397464 2.523897 2.072549 34 H 3.183840 2.296484 6.430140 3.339229 2.055263 35 H 4.385296 4.978224 6.914440 2.507558 5.179716 36 H 4.821294 3.967519 5.428294 3.088414 5.112160 37 H 3.909536 4.672828 7.043264 3.829354 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894472 40 H 6.937034 2.573825 2.602958 5.817469 4.982535 41 H 8.298025 5.180707 2.588764 4.749504 5.410785 42 H 5.647591 2.985725 5.846989 4.863296 2.123937 43 H 2.442975 6.797374 11.061089 6.059872 6.584571 44 H 7.926599 5.987980 6.569425 4.656258 3.121360 45 H 4.423411 8.665456 12.603987 6.932117 7.926106 46 H 4.890315 7.443458 10.076205 3.966033 6.213047 47 H 6.762498 10.822964 14.448032 8.406511 9.669234 48 H 7.097246 9.893136 12.322265 6.208022 8.342798 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588684 10.913611 13.000314 0.000000 10 C 3.204404 2.955725 4.401676 10.338451 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573780 2.420058 3.593955 10.422422 1.543450 13 C 4.635005 3.282229 4.147050 11.755482 1.526406 14 C 2.980254 5.376711 6.881277 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.503999 4.073997 4.243762 12.872238 2.558087 17 C 5.433464 3.601761 4.519709 12.109187 2.540345 18 C 1.375662 6.061308 7.812486 6.845122 4.388415 19 C 6.825729 4.960781 4.704369 14.155477 3.846244 20 C 6.768294 4.568895 4.955899 13.453483 3.829487 21 C 6.079090 2.197296 1.320752 12.471269 3.520475 22 C 2.309125 6.451307 7.900410 7.753214 4.739065 23 C 7.344578 5.142717 5.022158 14.393513 4.310439 24 C 2.447951 6.832043 8.743945 5.378830 5.503004 25 C 6.506030 1.320352 1.352013 12.062933 4.057659 26 C 3.733928 7.965282 9.784185 4.820108 6.772915 27 C 2.819333 6.733142 8.828080 4.820966 5.587081 28 C 4.864442 8.861763 10.769275 3.501764 7.875884 29 C 4.200724 7.768362 9.905384 3.502154 6.878382 30 C 5.055086 8.777214 10.828812 2.586319 7.925831 31 C 6.447673 9.929336 12.006414 1.159471 9.245215 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012059 2.714609 4.196466 9.453228 2.150165 34 H 3.972554 3.295220 3.911232 11.024338 2.194048 35 H 2.725793 5.315889 7.083624 9.203215 2.808862 36 H 4.012506 5.451394 6.766106 10.956118 2.750177 37 H 3.220050 6.383766 7.831215 10.051705 3.485351 38 H 3.786861 2.023475 4.124483 9.705947 1.926969 39 H 5.190635 3.551317 4.893904 11.390055 2.707253 40 H 7.567626 5.763465 5.185402 15.006624 4.704597 41 H 7.498340 5.176995 5.595960 13.842444 4.699245 42 H 6.382263 3.221592 2.148243 13.029413 3.915001 43 H 3.348409 7.280487 8.624414 7.723953 5.746917 44 H 7.236597 2.096538 2.144005 12.309950 4.891406 45 H 4.094357 8.308922 9.962365 5.620154 7.047024 46 H 2.437111 6.043023 8.196274 5.637911 4.827688 47 H 5.827904 9.779860 11.618933 3.482953 8.843851 48 H 4.827374 7.962509 10.164662 3.483763 7.219930 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537179 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431659 5.994502 5.375215 22 C 3.902107 4.471720 6.136361 4.769367 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538030 6.991663 5.288682 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147542 6.640064 8.275346 6.579060 4.716046 27 C 5.191283 5.842382 7.011931 5.292835 4.107538 28 C 7.333629 7.783390 9.376163 7.637277 5.959761 29 C 6.549449 7.112684 8.277439 6.556561 5.489252 30 C 7.510473 7.994360 9.381576 7.631566 6.287115 31 C 8.882119 9.323329 10.679018 8.929403 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893332 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754483 3.735696 39 H 3.715924 3.897552 2.124791 3.557365 4.884527 40 H 5.154607 5.039805 3.415750 5.645334 6.465169 41 H 5.586181 5.717898 3.413973 5.322752 6.973967 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933715 5.328001 7.129708 5.814391 3.485412 44 H 6.436313 4.443281 4.780870 7.211967 7.010663 45 H 6.334654 6.776589 8.535237 6.906709 4.843739 46 H 4.536223 5.281657 6.177598 4.507714 3.699362 47 H 8.271504 8.665037 10.352888 8.619780 6.853694 48 H 7.009063 7.574006 8.532564 6.864833 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183402 6.832174 4.136891 4.805315 22 C 6.630134 7.218192 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713651 1.466523 9.229007 9.082052 25 C 4.524884 4.138690 7.343682 5.119427 4.769644 26 C 9.089182 9.062411 2.503048 10.450082 10.429767 27 C 8.086108 7.495296 2.473958 9.374132 8.860161 28 C 10.280436 10.050631 3.768629 11.631389 11.428050 29 C 9.401596 8.657417 3.750136 10.671037 10.009295 30 C 10.425314 9.874099 4.258833 11.736608 11.242208 31 C 11.767866 11.088281 5.685661 13.063123 12.444257 32 H 2.762135 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453680 3.625850 5.440117 5.704314 34 H 2.948121 4.201325 4.645750 4.234731 5.203377 35 H 4.561425 3.783863 4.042501 5.577361 4.943081 36 H 3.386634 2.934396 5.317674 4.161628 3.785820 37 H 4.563282 4.567146 4.301570 5.516596 5.516059 38 H 3.950531 2.846107 4.892416 4.996620 4.154609 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350063 4.695231 7.061132 4.014594 5.210190 43 H 7.542368 8.249842 2.210084 8.887727 9.511549 44 H 5.392709 4.652200 8.082074 5.858649 5.164938 45 H 9.207298 9.450290 2.733279 10.574887 10.795510 46 H 7.330152 6.545270 2.659115 8.569902 7.894938 47 H 11.206150 11.074273 4.641329 12.567708 12.451898 48 H 9.742675 8.743353 4.614766 10.953858 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791839 0.000000 23 C 4.761726 8.799862 0.000000 24 C 7.889520 2.532270 9.736543 0.000000 25 C 2.086654 7.655500 5.204226 8.115847 0.000000 26 C 8.910436 3.019372 11.032938 1.398951 9.209984 27 C 8.126342 3.764535 9.687900 1.398626 8.015545 28 C 9.991233 4.398998 12.128453 2.417414 10.087843 29 C 9.296326 4.943704 10.913610 2.418031 9.005975 30 C 10.170440 5.203060 12.078947 2.792512 9.998657 31 C 11.424621 6.606479 13.343513 4.219360 11.110420 32 H 4.767750 4.222082 4.827324 5.677455 5.908663 33 H 3.239186 3.779413 6.088762 4.654249 3.879716 34 H 2.642706 4.402551 5.188256 5.930564 4.126456 35 H 6.314925 4.844169 5.705695 4.822752 6.493039 36 H 5.973251 5.788580 4.299587 6.342465 6.424441 37 H 6.864152 4.693262 5.910818 5.330206 7.510001 38 H 3.744632 5.589146 5.043354 5.593862 3.222446 39 H 4.669764 7.182496 3.363348 7.317108 4.217479 40 H 4.587826 8.500844 2.156269 9.957271 5.816610 41 H 5.637113 9.353544 2.136792 9.739877 5.278681 42 H 1.077124 6.819314 4.894610 8.231697 3.143079 43 H 7.507757 1.076271 9.767085 2.938355 8.439180 44 H 3.127449 8.503140 5.729774 8.726145 1.077030 45 H 9.004969 2.721327 11.277812 2.156389 9.523174 46 H 7.544369 4.025678 8.785936 2.139168 7.330904 47 H 10.825726 5.057553 13.115256 3.397044 10.980238 48 H 9.665479 5.881909 11.063444 3.397907 9.161467 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116871 8.060037 7.491154 8.366734 33 H 5.700683 4.999907 6.808010 6.231173 7.041216 34 H 6.923209 6.443575 8.159203 7.755429 8.531042 35 H 6.172971 4.573584 7.098139 5.754549 6.922981 36 H 7.650987 6.267257 8.691251 7.495996 8.627380 37 H 6.514735 5.462667 7.588459 6.702671 7.674091 38 H 6.891042 5.291643 7.754816 6.369223 7.531048 39 H 8.694440 6.920981 9.574784 7.990994 9.265935 40 H 11.121556 10.208030 12.351328 11.532261 12.544075 41 H 11.112943 9.385151 12.036477 10.454523 11.740954 42 H 9.187458 8.623297 10.347432 9.848581 10.652782 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823136 8.485964 10.599461 9.368278 10.394121 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358964 3.320350 0.000000 34 H 9.900626 2.562847 1.772888 0.000000 35 H 8.158438 3.051447 4.241234 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514448 1.770872 37 H 8.971572 2.478920 4.893475 4.822193 1.768347 38 H 8.703077 4.021760 2.542105 3.481319 3.451791 39 H 10.411939 4.275016 4.487695 4.651914 3.447654 40 H 13.897062 4.515764 6.118435 4.701825 6.460997 41 H 12.878498 5.762693 6.552191 6.205032 5.489080 42 H 11.953119 4.685810 3.631675 2.541024 6.706773 43 H 6.615914 5.155742 4.595134 5.162647 5.902282 44 H 11.418323 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835342 5.862755 6.895494 6.658343 46 H 4.585395 5.543556 4.556141 5.982384 3.686109 47 H 2.667186 8.938093 7.672368 8.974643 8.124963 48 H 2.667297 8.013397 6.747089 8.315354 5.951550 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055464 4.604985 2.384969 0.000000 40 H 4.984568 6.186024 5.968014 4.938623 0.000000 41 H 4.434153 6.199488 4.709915 2.494029 4.285751 42 H 6.207919 6.989134 4.556786 5.337880 4.230135 43 H 6.830528 5.666500 6.564177 8.234038 9.338802 44 H 7.101547 8.264566 3.739657 4.574151 6.584471 45 H 7.986013 6.764728 7.383885 9.193930 11.159236 46 H 5.410214 4.809927 4.430641 5.916719 9.453769 47 H 9.686122 8.518125 8.764747 10.624359 13.251023 48 H 7.716446 7.080903 6.490713 7.973190 11.870890 41 42 43 44 45 41 H 0.000000 42 H 6.128131 0.000000 43 H 10.392405 7.465835 0.000000 44 H 5.474063 4.155701 9.290445 0.000000 45 H 11.551900 9.162425 2.247656 10.213609 0.000000 46 H 8.373071 8.100968 4.775008 7.773895 4.281633 47 H 13.082133 11.137026 4.691917 11.499532 2.448972 48 H 10.396507 10.303266 6.323595 9.415096 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649059964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250865103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2462 992. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000003326 -0.000002105 2 9 0.000000402 -0.000003462 -0.000000893 3 9 0.000000147 -0.000000141 -0.000000602 4 8 -0.000000194 0.000001364 0.000000592 5 7 -0.000000450 -0.000001825 0.000002789 6 7 0.000000407 0.000000185 -0.000001480 7 7 -0.000000982 -0.000000094 0.000004241 8 7 -0.000001016 -0.000001979 0.000005080 9 7 -0.000000442 0.000005118 0.000000493 10 6 0.000000076 -0.000000275 -0.000000001 11 6 0.000000490 -0.000000629 -0.000001905 12 6 -0.000000239 -0.000001796 0.000001386 13 6 0.000000065 -0.000000300 -0.000000210 14 6 0.000000667 0.000001005 -0.000003170 15 6 0.000000315 -0.000001048 -0.000001627 16 6 0.000000244 -0.000001870 -0.000000497 17 6 -0.000000117 0.000001347 0.000000083 18 6 0.000000419 -0.000000647 -0.000001219 19 6 0.000000282 -0.000001840 -0.000000746 20 6 -0.000000080 0.000001420 -0.000000028 21 6 -0.000000670 -0.000003125 0.000003709 22 6 0.000000541 -0.000002423 -0.000001732 23 6 0.000000126 -0.000000171 -0.000000541 24 6 0.000000186 0.000000568 -0.000000927 25 6 -0.000001249 -0.000000819 0.000005103 26 6 0.000000180 -0.000000110 -0.000001029 27 6 -0.000000040 0.000002453 -0.000000480 28 6 0.000000072 0.000001009 -0.000000498 29 6 -0.000000300 0.000003646 -0.000000236 30 6 -0.000000201 0.000002925 -0.000000135 31 6 -0.000000069 0.000004114 0.000000106 32 1 0.000000661 -0.000001887 -0.000002430 33 1 -0.000000295 -0.000001675 0.000001698 34 1 0.000000000 -0.000003259 0.000000781 35 1 0.000000488 0.000002241 -0.000002645 36 1 0.000000674 0.000001330 -0.000003264 37 1 0.000001003 0.000000726 -0.000004501 38 1 -0.000000560 0.000001405 0.000001922 39 1 -0.000000256 0.000002596 0.000000448 40 1 0.000000424 -0.000003100 -0.000001079 41 1 -0.000000191 0.000002699 0.000000183 42 1 -0.000000502 -0.000004385 0.000003166 43 1 0.000000570 -0.000003406 -0.000001718 44 1 -0.000001486 0.000000382 0.000006304 45 1 0.000000410 -0.000001548 -0.000001356 46 1 -0.000000045 0.000003006 -0.000000504 47 1 0.000000147 0.000000505 -0.000000678 48 1 -0.000000323 0.000005097 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001869 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 0.000000049 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 19 20 76 DE= -7.73D-12 DEPred=-3.06D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00113 0.00253 0.00340 0.00384 0.00638 Eigenvalues --- 0.00794 0.00993 0.01376 0.01510 0.01589 Eigenvalues --- 0.01736 0.01869 0.01951 0.02106 0.02123 Eigenvalues --- 0.02180 0.02187 0.02193 0.02225 0.02235 Eigenvalues --- 0.02237 0.02245 0.02259 0.02284 0.02289 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02489 Eigenvalues --- 0.02525 0.02541 0.02797 0.03206 0.04041 Eigenvalues --- 0.04940 0.04973 0.05178 0.05543 0.05671 Eigenvalues --- 0.05752 0.05871 0.05965 0.06329 0.06575 Eigenvalues --- 0.07720 0.08225 0.08521 0.09287 0.12309 Eigenvalues --- 0.15044 0.15312 0.15544 0.15889 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16065 0.16098 0.16745 0.17293 Eigenvalues --- 0.17829 0.19612 0.20314 0.21960 0.22067 Eigenvalues --- 0.22592 0.22995 0.23166 0.23911 0.24052 Eigenvalues --- 0.24235 0.24550 0.24741 0.25000 0.25051 Eigenvalues --- 0.25188 0.25886 0.26587 0.27087 0.27932 Eigenvalues --- 0.28849 0.29443 0.30027 0.30632 0.31793 Eigenvalues --- 0.33286 0.34109 0.34222 0.34910 0.34976 Eigenvalues --- 0.35054 0.35102 0.35370 0.35646 0.35787 Eigenvalues --- 0.35939 0.35948 0.35983 0.36038 0.36078 Eigenvalues --- 0.36171 0.36388 0.36536 0.36627 0.36894 Eigenvalues --- 0.37343 0.41440 0.42391 0.43020 0.43353 Eigenvalues --- 0.43730 0.44631 0.45984 0.46370 0.47046 Eigenvalues --- 0.47257 0.47502 0.48137 0.48360 0.48371 Eigenvalues --- 0.48687 0.49983 0.50478 0.51039 0.52986 Eigenvalues --- 0.53455 0.53910 0.56087 0.57277 0.61027 Eigenvalues --- 0.64488 0.66067 1.28128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.01076986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20829 0.79171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 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1.85403 A18 1.92328 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 0.00000 1.89050 A25 1.95410 0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 -0.00000 1.89513 A36 1.98676 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2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A78 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 -0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A82 2.09414 0.00000 -0.00000 0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 -0.00000 0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 -0.00000 0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 -0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 0.00000 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0.00000 -0.00399 D25 3.13226 -0.00000 -0.00000 0.00000 0.00000 3.13226 D26 0.01724 0.00000 0.00000 -0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 -0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92197 D31 1.23182 0.00000 -0.00000 0.00000 0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 0.00000 -0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 -0.00000 -0.00000 0.00000 0.00000 -0.82937 D35 1.22028 0.00000 -0.00000 0.00000 0.00000 1.22028 D36 1.17288 -0.00000 -0.00000 0.00000 0.00000 1.17288 D37 -2.95651 -0.00000 -0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 0.00000 -0.00000 0.00000 0.00000 -0.90686 D39 1.28825 -0.00000 -0.00000 0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 -0.00000 0.00000 -0.00000 -0.79394 D41 -2.89792 0.00000 -0.00000 0.00000 -0.00000 -2.89792 D42 -2.94932 -0.00000 -0.00000 0.00000 0.00000 -2.94932 D43 1.25168 -0.00000 -0.00000 0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 -0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 -0.00000 -0.00000 0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 -0.00000 0.00000 -0.00000 -2.91587 D47 1.26333 -0.00000 -0.00000 0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 -0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 -0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20554 -0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 0.00000 0.00000 0.00000 0.00000 1.12685 D55 -0.97235 0.00000 0.00000 0.00000 0.00000 -0.97235 D56 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D59 1.04850 -0.00000 0.00000 0.00000 0.00000 1.04850 D60 -3.11263 0.00000 0.00000 0.00000 0.00000 -3.11263 D61 1.07135 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0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D86 -3.13870 0.00000 0.00000 -0.00000 0.00000 -3.13870 D87 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D88 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D89 -3.06204 0.00000 0.00002 -0.00000 0.00002 -3.06202 D90 0.07932 0.00000 0.00002 -0.00000 0.00002 0.07934 D91 0.08227 0.00000 0.00002 -0.00000 0.00002 0.08230 D92 -3.05955 0.00000 0.00002 -0.00000 0.00002 -3.05953 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D113 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.649839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568450 2.601292 2 9 0 -3.556836 -0.948638 1.732519 3 9 0 -6.924169 -0.956232 -1.508439 4 8 0 -0.782463 0.317873 -1.213060 5 7 0 -2.185518 1.986127 0.811779 6 7 0 1.563812 -1.043260 0.235925 7 7 0 -1.977172 2.728116 -0.296788 8 7 0 -3.799988 3.456469 0.806341 9 7 0 8.661259 0.770459 -1.745182 10 6 0 -1.503147 -0.183674 -0.114879 11 6 0 -0.863789 -1.545504 0.272731 12 6 0 -1.377441 0.813513 1.056468 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773883 -2.473133 -0.935643 15 6 0 0.492091 -1.363911 0.888198 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407404 -0.218012 -1.795944 18 6 0 2.656646 -0.934454 1.064370 19 6 0 -5.260752 -0.965006 0.137142 20 6 0 -4.734534 -0.403541 -2.158105 21 6 0 -3.281061 2.423668 1.445421 22 6 0 2.397080 -1.182590 2.384950 23 6 0 -5.637962 -0.774182 -1.180001 24 6 0 3.953442 -0.572926 0.482730 25 6 0 -2.970382 3.596939 -0.251940 26 6 0 5.120797 -0.537360 1.252848 27 6 0 4.031245 -0.254684 -0.876984 28 6 0 6.331900 -0.191509 0.686084 29 6 0 5.237745 0.091826 -1.455192 30 6 0 6.396817 0.125693 -0.674842 31 6 0 7.646051 0.481583 -1.265311 32 1 0 -1.518435 -1.986328 1.025274 33 1 0 -0.334416 1.113623 1.139831 34 1 0 -1.701171 0.378213 1.996736 35 1 0 -0.098826 -2.050041 -1.675092 36 1 0 -1.754763 -2.608255 -1.388288 37 1 0 -0.394640 -3.447275 -0.632364 38 1 0 -1.022497 1.255025 -1.303293 39 1 0 -2.679152 0.066388 -2.540513 40 1 0 -5.972092 -1.251217 0.896123 41 1 0 -5.068068 -0.265296 -3.175530 42 1 0 -3.649185 1.970910 2.350790 43 1 0 3.071652 -1.160830 3.223304 44 1 0 -3.091769 4.355839 -1.006480 45 1 0 5.088259 -0.786855 2.303840 46 1 0 3.129407 -0.282571 -1.469883 47 1 0 7.228756 -0.167750 1.287748 48 1 0 5.289355 0.337020 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075263 4.854510 7 N 5.853845 4.486863 6.286120 2.841858 1.350139 8 N 7.008931 4.507981 5.881382 4.799398 2.183677 9 N 9.329282 12.819186 15.682573 9.469523 11.210195 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249318 9.920274 4.310740 5.660402 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786118 3.395721 5.781112 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030563 5.789287 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622821 11.064995 5.108623 6.659119 25 C 6.973050 4.994424 6.159757 4.057464 2.083800 26 C 4.693866 8.700606 12.364521 6.454503 7.742401 27 C 4.962488 8.054194 10.996000 4.859275 6.820652 28 C 6.064790 9.972731 13.458235 7.381082 8.792287 29 C 6.276922 9.412158 12.207106 6.029314 7.989516 30 C 6.749112 10.296833 13.390822 7.201991 8.906612 31 C 8.172087 11.684912 14.643010 8.430265 10.160596 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183846 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978226 6.914442 2.507558 5.179716 36 H 4.821292 3.967522 5.428294 3.088413 5.112161 37 H 3.909531 4.672830 7.043263 3.829354 5.900394 38 H 5.132300 4.527158 6.305671 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894475 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410788 42 H 5.647597 2.985724 5.846994 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059875 6.584575 44 H 7.926608 5.987978 6.569426 4.656259 3.121360 45 H 4.423411 8.665462 12.603991 6.932127 7.926128 46 H 4.890313 7.443445 10.076195 3.966008 6.213003 47 H 6.762498 10.822967 14.448034 8.406516 9.669245 48 H 7.097245 9.893123 12.322256 6.208002 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913591 13.000292 0.000000 10 C 3.204401 2.955725 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573775 2.420059 3.593955 10.422408 1.543450 13 C 4.635003 3.282229 4.147052 11.755475 1.526407 14 C 2.980256 5.376712 6.881279 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243762 12.872232 2.558087 17 C 5.433462 3.601763 4.519714 12.109181 2.540345 18 C 1.375662 6.061307 7.812483 6.845122 4.388414 19 C 6.825727 4.960780 4.704370 14.155472 3.846244 20 C 6.768292 4.568897 4.955905 13.453477 3.829488 21 C 6.079084 2.197296 1.320752 12.471249 3.520476 22 C 2.309125 6.451312 7.900413 7.753214 4.739067 23 C 7.344576 5.142717 5.022162 14.393508 4.310439 24 C 2.447950 6.832036 8.743937 5.378830 5.503001 25 C 6.506026 1.320352 1.352012 12.062911 4.057660 26 C 3.733927 7.965292 9.784193 4.820108 6.772917 27 C 2.819334 6.733112 8.828048 4.820966 5.587069 28 C 4.864441 8.861767 10.769278 3.501764 7.875885 29 C 4.200724 7.768330 9.905350 3.502154 6.878369 30 C 5.055085 8.777199 10.828795 2.586319 7.925825 31 C 6.447673 9.929319 12.006393 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012052 2.714610 4.196466 9.453213 2.150165 34 H 3.972549 3.295220 3.911232 11.024325 2.194048 35 H 2.725794 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451393 6.766107 10.956121 2.750176 37 H 3.220054 6.383766 7.831216 10.051714 3.485350 38 H 3.786858 2.023476 4.124484 9.705936 1.926969 39 H 5.190633 3.551320 4.893910 11.390048 2.707253 40 H 7.567625 5.763463 5.185403 15.006619 4.704598 41 H 7.498339 5.176997 5.595968 13.842439 4.699245 42 H 6.382257 3.221592 2.148243 13.029393 3.915001 43 H 3.348409 7.280492 8.624418 7.723952 5.746920 44 H 7.236593 2.096538 2.144005 12.309927 4.891406 45 H 4.094355 8.308947 9.962391 5.620154 7.047032 46 H 2.437112 6.042974 8.196226 5.637911 4.827668 47 H 5.827903 9.779873 11.618946 3.482954 8.843854 48 H 4.827374 7.962462 10.164613 3.483763 7.219913 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396511 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538024 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640070 8.275348 6.579055 4.716045 27 C 5.191283 5.842359 7.011921 5.292845 4.107538 28 C 7.333628 7.783392 9.376163 7.637274 5.959760 29 C 6.549449 7.112662 8.277430 6.556570 5.489252 30 C 7.510472 7.994349 9.381571 7.631569 6.287114 31 C 8.882118 9.323317 10.679013 8.929407 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776606 8.535243 6.906698 4.843738 46 H 4.536223 5.281622 6.177583 4.507732 3.699363 47 H 8.271503 8.665045 10.352891 8.619773 6.853693 48 H 7.009064 7.573975 8.532550 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183406 6.832170 4.136893 4.805320 22 C 6.630135 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885413 7.713649 1.466523 9.229005 9.082050 25 C 4.524883 4.138694 7.343680 5.119427 4.769648 26 C 9.089184 9.062413 2.503048 10.450084 10.429768 27 C 8.086100 7.495287 2.473957 9.374125 8.860153 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401587 8.657408 3.750136 10.671029 10.009287 30 C 10.425309 9.874095 4.258832 11.736604 11.242203 31 C 11.767860 11.088276 5.685661 13.063118 12.444252 32 H 2.762135 3.828109 4.305725 3.979549 4.793997 33 H 4.117597 4.453681 3.625847 5.440117 5.704315 34 H 2.948121 4.201325 4.645747 4.234731 5.203377 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386636 2.934394 5.317674 4.161630 3.785818 37 H 4.563283 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695236 7.061127 4.014597 5.210195 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392708 4.652203 8.082073 5.858648 5.164942 45 H 9.207304 9.450296 2.733279 10.574892 10.795515 46 H 7.330139 6.545256 2.659115 8.569891 7.894926 47 H 11.206152 11.074276 4.641329 12.567710 12.451901 48 H 9.742663 8.743340 4.614766 10.953847 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889512 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204227 8.115840 0.000000 26 C 8.910443 3.019372 11.032939 1.398951 9.209994 27 C 8.126313 3.764534 9.687893 1.398626 8.015513 28 C 9.991234 4.398999 12.128453 2.417414 10.087847 29 C 9.296295 4.943703 10.913602 2.418031 9.005941 30 C 10.170425 5.203059 12.078944 2.792512 9.998640 31 C 11.424603 6.606479 13.343509 4.219359 11.110401 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239185 3.779417 6.088763 4.654241 3.879716 34 H 2.642705 4.402553 5.188256 5.930559 4.126456 35 H 6.314927 4.844167 5.705696 4.822752 6.493041 36 H 5.973252 5.788578 4.299587 6.342466 6.424441 37 H 6.864153 4.693259 5.910817 5.330210 7.510001 38 H 3.744633 5.589151 5.043352 5.593859 3.222446 39 H 4.669769 7.182498 3.363347 7.317106 4.217484 40 H 4.587827 8.500844 2.156269 9.957269 5.816608 41 H 5.637119 9.353545 2.136792 9.739875 5.278686 42 H 1.077124 6.819315 4.894614 8.231688 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439186 44 H 3.127449 8.503144 5.729775 8.726138 1.077030 45 H 9.004991 2.721328 11.277816 2.156389 9.523201 46 H 7.544325 4.025677 8.785925 2.139168 7.330853 47 H 10.825737 5.057553 13.115258 3.397043 10.980253 48 H 9.665436 5.881908 11.063434 3.397907 9.161416 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700690 4.999880 6.808012 6.231147 7.041203 34 H 6.923214 6.443556 8.159204 7.755409 8.531032 35 H 6.172965 4.573594 7.098135 5.754558 6.922983 36 H 7.650982 6.267265 8.691247 7.496004 8.627382 37 H 6.514728 5.462686 7.588456 6.702690 7.674099 38 H 6.891050 5.291622 7.754820 6.369202 7.531040 39 H 8.694442 6.920972 9.574784 7.990985 9.265931 40 H 11.121557 10.208023 12.351328 11.532254 12.544071 41 H 11.112944 9.385144 12.036477 10.454515 11.740950 42 H 9.187463 8.623270 10.347432 9.848552 10.652767 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823147 8.485931 10.599466 9.368242 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358949 3.320350 0.000000 34 H 9.900615 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241233 4.684682 0.000000 36 H 9.896338 2.503582 4.718171 4.514448 1.770872 37 H 8.971581 2.478920 4.893475 4.822193 1.768347 38 H 8.703067 4.021760 2.542106 3.481320 3.451791 39 H 10.411933 4.275014 4.487697 4.651915 3.447653 40 H 13.897057 4.515764 6.118435 4.701825 6.461000 41 H 12.878493 5.762691 6.552192 6.205033 5.489080 42 H 11.953101 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595138 5.162650 5.902280 44 H 11.418303 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862776 6.895509 6.658331 46 H 4.585395 5.543558 4.556099 5.982354 3.686129 47 H 2.667186 8.938092 7.672378 8.974650 8.124955 48 H 2.667297 8.013398 6.747053 8.315327 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055459 4.604982 2.384969 0.000000 40 H 4.984571 6.186025 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556787 5.337885 4.230136 43 H 6.830527 5.666497 6.564182 8.234039 9.338803 44 H 7.101547 8.264567 3.739657 4.574156 6.584469 45 H 7.986003 6.764710 7.383903 9.193936 11.159240 46 H 5.410229 4.809959 4.430605 5.916704 9.453758 47 H 9.686116 8.518116 8.764757 10.624362 13.251025 48 H 7.716459 7.080931 6.490681 7.973176 11.870880 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474068 4.155702 9.290450 0.000000 45 H 11.551904 9.162445 2.247660 10.213637 0.000000 46 H 8.373060 8.100928 4.775006 7.773843 4.281633 47 H 13.082135 11.137035 4.691919 11.499548 2.448972 48 H 10.396496 10.303226 6.323594 9.415042 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650687950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252493116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003317 -0.000002028 2 9 0.000000406 -0.000003472 -0.000000881 3 9 0.000000144 -0.000000140 -0.000000618 4 8 -0.000000223 0.000001386 0.000000620 5 7 -0.000000664 -0.000001832 0.000003072 6 7 0.000000296 0.000000162 -0.000001359 7 7 -0.000000814 -0.000000144 0.000004008 8 7 -0.000000966 -0.000002278 0.000005212 9 7 -0.000000428 0.000005082 0.000000500 10 6 0.000000007 -0.000000328 0.000000007 11 6 0.000000476 -0.000000659 -0.000001880 12 6 -0.000000190 -0.000001891 0.000001341 13 6 0.000000050 -0.000000283 -0.000000145 14 6 0.000000676 0.000001029 -0.000003154 15 6 0.000000520 -0.000001023 -0.000001796 16 6 0.000000243 -0.000001841 -0.000000606 17 6 -0.000000094 0.000001359 0.000000116 18 6 0.000000318 -0.000000624 -0.000001411 19 6 0.000000301 -0.000001846 -0.000000751 20 6 -0.000000081 0.000001432 -0.000000049 21 6 -0.000000716 -0.000002990 0.000003616 22 6 0.000000533 -0.000002463 -0.000001643 23 6 0.000000121 -0.000000190 -0.000000447 24 6 0.000000198 0.000000585 -0.000000960 25 6 -0.000001312 -0.000000654 0.000005163 26 6 0.000000226 -0.000000083 -0.000000997 27 6 -0.000000014 0.000002450 -0.000000527 28 6 0.000000087 0.000001059 -0.000000603 29 6 -0.000000194 0.000003612 -0.000000159 30 6 -0.000000166 0.000002918 -0.000000207 31 6 -0.000000229 0.000004135 0.000000162 32 1 0.000000677 -0.000001872 -0.000002440 33 1 -0.000000283 -0.000001656 0.000001671 34 1 0.000000004 -0.000003240 0.000000777 35 1 0.000000480 0.000002232 -0.000002633 36 1 0.000000680 0.000001323 -0.000003262 37 1 0.000001004 0.000000730 -0.000004506 38 1 -0.000000535 0.000001442 0.000001915 39 1 -0.000000248 0.000002600 0.000000430 40 1 0.000000436 -0.000003100 -0.000001091 41 1 -0.000000200 0.000002705 0.000000172 42 1 -0.000000453 -0.000004330 0.000003069 43 1 0.000000599 -0.000003404 -0.000001667 44 1 -0.000001474 0.000000385 0.000006287 45 1 0.000000401 -0.000001518 -0.000001332 46 1 -0.000000050 0.000002969 -0.000000491 47 1 0.000000132 0.000000533 -0.000000664 48 1 -0.000000328 0.000005053 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 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 19 20 77 DE= 2.46D-11 DEPred=-1.65D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00240 0.00332 0.00361 0.00634 Eigenvalues --- 0.00793 0.00990 0.01381 0.01498 0.01590 Eigenvalues --- 0.01733 0.01868 0.01951 0.02105 0.02123 Eigenvalues --- 0.02180 0.02187 0.02196 0.02224 0.02236 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02288 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02485 Eigenvalues --- 0.02522 0.02541 0.02799 0.03212 0.04058 Eigenvalues --- 0.04935 0.04973 0.05199 0.05544 0.05673 Eigenvalues --- 0.05754 0.05854 0.05964 0.06325 0.06577 Eigenvalues --- 0.07725 0.08232 0.08531 0.09310 0.12310 Eigenvalues --- 0.15091 0.15304 0.15557 0.15883 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16032 0.16065 0.16100 0.16720 0.17310 Eigenvalues --- 0.17893 0.19682 0.20318 0.21970 0.22070 Eigenvalues --- 0.22602 0.23125 0.23158 0.24014 0.24046 Eigenvalues --- 0.24210 0.24576 0.24740 0.25000 0.25048 Eigenvalues --- 0.25202 0.25887 0.26591 0.27100 0.27986 Eigenvalues --- 0.28880 0.29433 0.30040 0.30621 0.31932 Eigenvalues --- 0.33285 0.34076 0.34266 0.34915 0.34976 Eigenvalues --- 0.35060 0.35115 0.35378 0.35642 0.35785 Eigenvalues --- 0.35939 0.35944 0.35977 0.36036 0.36078 Eigenvalues --- 0.36166 0.36388 0.36535 0.36641 0.36881 Eigenvalues --- 0.37367 0.41458 0.42410 0.43025 0.43394 Eigenvalues --- 0.43799 0.44657 0.46086 0.46385 0.47063 Eigenvalues --- 0.47266 0.47512 0.48144 0.48360 0.48376 Eigenvalues --- 0.48674 0.49995 0.50485 0.50883 0.52995 Eigenvalues --- 0.53477 0.53947 0.56084 0.57279 0.61148 Eigenvalues --- 0.64557 0.66120 1.28113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.29575720D-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: 0.82611 0.17389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 -0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 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0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 -0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 -0.00000 0.00000 2.06736 A61 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 0.00000 2.12309 A68 2.15606 0.00000 -0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 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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=-1.013196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568446 2.601293 2 9 0 -3.556836 -0.948641 1.732518 3 9 0 -6.924168 -0.956234 -1.508442 4 8 0 -0.782463 0.317876 -1.213058 5 7 0 -2.185521 1.986127 0.811781 6 7 0 1.563812 -1.043259 0.235924 7 7 0 -1.977174 2.728118 -0.296784 8 7 0 -3.799992 3.456467 0.806343 9 7 0 8.661262 0.770452 -1.745184 10 6 0 -1.503148 -0.183673 -0.114878 11 6 0 -0.863788 -1.545502 0.272731 12 6 0 -1.377443 0.813513 1.056470 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773882 -2.473130 -0.935644 15 6 0 0.492091 -1.363908 0.888198 16 6 0 -3.929420 -0.769895 0.444904 17 6 0 -3.407403 -0.218009 -1.795944 18 6 0 2.656646 -0.934453 1.064369 19 6 0 -5.260752 -0.965009 0.137140 20 6 0 -4.734533 -0.403539 -2.158106 21 6 0 -3.281066 2.423666 1.445423 22 6 0 2.397081 -1.182586 2.384950 23 6 0 -5.637962 -0.774183 -1.180004 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970385 3.596939 -0.251937 26 6 0 5.120797 -0.537356 1.252848 27 6 0 4.031247 -0.254690 -0.876986 28 6 0 6.331900 -0.191507 0.686084 29 6 0 5.237748 0.091818 -1.455194 30 6 0 6.396819 0.125689 -0.674844 31 6 0 7.646053 0.481577 -1.265313 32 1 0 -1.518434 -1.986328 1.025274 33 1 0 -0.334419 1.113624 1.139834 34 1 0 -1.701174 0.378212 1.996737 35 1 0 -0.098825 -2.050037 -1.675093 36 1 0 -1.754762 -2.608252 -1.388288 37 1 0 -0.394638 -3.447272 -0.632366 38 1 0 -1.022498 1.255028 -1.303290 39 1 0 -2.679152 0.066393 -2.540512 40 1 0 -5.972091 -1.251222 0.896120 41 1 0 -5.068067 -0.265292 -3.175531 42 1 0 -3.649190 1.970907 2.350790 43 1 0 3.071652 -1.160825 3.223304 44 1 0 -3.091773 4.355840 -1.006476 45 1 0 5.088258 -0.786846 2.303841 46 1 0 3.129410 -0.282580 -1.469886 47 1 0 7.228756 -0.167744 1.287749 48 1 0 5.289358 0.337007 -2.506104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941970 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075264 4.854513 7 N 5.853843 4.486865 6.286121 2.841858 1.350139 8 N 7.008930 4.507982 5.881381 4.799398 2.183677 9 N 9.329282 12.819189 15.682573 9.469526 11.210202 10 C 3.787828 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544483 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145840 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289311 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660404 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786117 3.395722 5.781110 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030561 5.789287 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064995 5.108624 6.659123 25 C 6.973048 4.994426 6.159756 4.057464 2.083800 26 C 4.693865 8.700607 12.364521 6.454502 7.742403 27 C 4.962488 8.054197 10.996000 4.859278 6.820660 28 C 6.064790 9.972732 13.458235 7.381082 8.792290 29 C 6.276922 9.412161 12.207106 6.029318 7.989525 30 C 6.749112 10.296836 13.390823 7.201993 8.906618 31 C 8.172087 11.684915 14.643011 8.430268 10.160603 32 H 2.789243 2.394174 6.058281 3.295624 4.033731 33 H 3.239396 3.871458 7.397465 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914440 2.507558 5.179716 36 H 4.821293 3.967520 5.428293 3.088413 5.112160 37 H 3.909533 4.672828 7.043262 3.829354 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647596 2.985725 5.846991 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059874 6.584574 44 H 7.926605 5.987979 6.569426 4.656258 3.121360 45 H 4.423411 8.665463 12.603991 6.932125 7.926127 46 H 4.890314 7.443448 10.076197 3.966013 6.213013 47 H 6.762498 10.822968 14.448034 8.406515 9.669247 48 H 7.097245 9.893127 12.322257 6.208007 8.342768 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588684 10.913598 13.000300 0.000000 10 C 3.204402 2.955726 4.401677 10.338446 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573777 2.420059 3.593955 10.422414 1.543450 13 C 4.635004 3.282230 4.147052 11.755477 1.526407 14 C 2.980255 5.376712 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243763 12.872234 2.558087 17 C 5.433462 3.601763 4.519713 12.109182 2.540345 18 C 1.375662 6.061308 7.812486 6.845122 4.388414 19 C 6.825728 4.960782 4.704371 14.155473 3.846244 20 C 6.768292 4.568898 4.955903 13.453478 3.829488 21 C 6.079087 2.197296 1.320752 12.471258 3.520476 22 C 2.309125 6.451310 7.900413 7.753214 4.739066 23 C 7.344576 5.142718 5.022161 14.393509 4.310439 24 C 2.447950 6.832039 8.743941 5.378830 5.503003 25 C 6.506028 1.320352 1.352012 12.062919 4.057659 26 C 3.733927 7.965292 9.784195 4.820108 6.772918 27 C 2.819334 6.733120 8.828057 4.820966 5.587072 28 C 4.864441 8.861769 10.769281 3.501764 7.875886 29 C 4.200724 7.768339 9.905360 3.502154 6.878373 30 C 5.055085 8.777205 10.828802 2.586319 7.925827 31 C 6.447673 9.929325 12.006402 1.159471 9.245211 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012056 2.714610 4.196466 9.453220 2.150165 34 H 3.972553 3.295220 3.911232 11.024332 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012506 5.451394 6.766107 10.956119 2.750176 37 H 3.220053 6.383767 7.831215 10.051711 3.485350 38 H 3.786859 2.023476 4.124483 9.705940 1.926969 39 H 5.190633 3.551319 4.893907 11.390049 2.707253 40 H 7.567625 5.763465 5.185404 15.006621 4.704597 41 H 7.498339 5.176998 5.595966 13.842439 4.699245 42 H 6.382261 3.221592 2.148243 13.029402 3.915001 43 H 3.348409 7.280490 8.624418 7.723952 5.746919 44 H 7.236594 2.096538 2.144005 12.309935 4.891406 45 H 4.094355 8.308944 9.962389 5.620154 7.047031 46 H 2.437112 6.042985 8.196238 5.637911 4.827672 47 H 5.827903 9.779873 11.618948 3.482954 8.843855 48 H 4.827374 7.962474 10.164626 3.483763 7.219917 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471723 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538027 6.991662 5.288682 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147541 6.640071 8.275348 6.579055 4.716045 27 C 5.191283 5.842366 7.011923 5.292842 4.107538 28 C 7.333628 7.783394 9.376164 7.637273 5.959761 29 C 6.549449 7.112669 8.277432 6.556568 5.489252 30 C 7.510472 7.994355 9.381573 7.631568 6.287115 31 C 8.882118 9.323323 10.679015 8.929405 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154607 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230370 5.514561 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776605 8.535242 6.906700 4.843738 46 H 4.536223 5.281631 6.177586 4.507728 3.699363 47 H 8.271503 8.665047 10.352891 8.619774 6.853693 48 H 7.009064 7.573984 8.532553 6.864845 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832173 4.136893 4.805318 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713649 1.466523 9.229006 9.082051 25 C 4.524884 4.138692 7.343682 5.119427 4.769646 26 C 9.089185 9.062413 2.503048 10.450084 10.429768 27 C 8.086102 7.495288 2.473957 9.374127 8.860154 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401589 8.657409 3.750136 10.671031 10.009288 30 C 10.425311 9.874096 4.258832 11.736605 11.242204 31 C 11.767863 11.088277 5.685661 13.063120 12.444253 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948121 4.201325 4.645750 4.234730 5.203377 35 H 4.561425 3.783863 4.042500 5.577361 4.943081 36 H 3.386634 2.934394 5.317674 4.161628 3.785818 37 H 4.563281 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061131 4.014596 5.210193 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082074 5.858649 5.164940 45 H 9.207304 9.450295 2.733279 10.574892 10.795514 46 H 7.330141 6.545259 2.659115 8.569893 7.894928 47 H 11.206153 11.074276 4.641329 12.567711 12.451900 48 H 9.742666 8.743342 4.614766 10.953849 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889517 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204227 8.115844 0.000000 26 C 8.910446 3.019372 11.032939 1.398951 9.209995 27 C 8.126321 3.764534 9.687894 1.398626 8.015522 28 C 9.991238 4.398999 12.128453 2.417414 10.087850 29 C 9.296305 4.943703 10.913603 2.418031 9.005951 30 C 10.170432 5.203059 12.078944 2.792512 9.998647 31 C 11.424611 6.606479 13.343510 4.219360 11.110408 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779416 6.088763 4.654246 3.879717 34 H 2.642705 4.402555 5.188255 5.930563 4.126456 35 H 6.314926 4.844167 5.705695 4.822751 6.493040 36 H 5.973251 5.788579 4.299586 6.342465 6.424441 37 H 6.864152 4.693260 5.910817 5.330208 7.510001 38 H 3.744632 5.589150 5.043352 5.593860 3.222446 39 H 4.669766 7.182497 3.363347 7.317106 4.217482 40 H 4.587827 8.500845 2.156269 9.957270 5.816609 41 H 5.637117 9.353545 2.136792 9.739875 5.278683 42 H 1.077124 6.819317 4.894612 8.231694 3.143079 43 H 7.507760 1.076271 9.767087 2.938355 8.439185 44 H 3.127449 8.503143 5.729775 8.726141 1.077030 45 H 9.004990 2.721328 11.277815 2.156389 9.523198 46 H 7.544336 4.025677 8.785927 2.139168 7.330864 47 H 10.825740 5.057553 13.115258 3.397044 10.980254 48 H 9.665448 5.881908 11.063435 3.397907 9.161429 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700692 4.999889 6.808015 6.231156 7.041210 34 H 6.923216 6.443562 8.159207 7.755416 8.531037 35 H 6.172965 4.573592 7.098135 5.754555 6.922981 36 H 7.650982 6.267263 8.691247 7.496002 8.627381 37 H 6.514728 5.462681 7.588454 6.702685 7.674096 38 H 6.891049 5.291627 7.754820 6.369207 7.531043 39 H 8.694441 6.920973 9.574784 7.990986 9.265931 40 H 11.121558 10.208024 12.351329 11.532256 12.544072 41 H 11.112944 9.385145 12.036476 10.454516 11.740950 42 H 9.187467 8.623279 10.347437 9.848561 10.652774 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823147 8.485939 10.599468 9.368252 10.394110 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358956 3.320349 0.000000 34 H 9.900621 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971577 2.478920 4.893475 4.822193 1.768347 38 H 8.703071 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275016 4.487696 4.651914 3.447653 40 H 13.897059 4.515764 6.118435 4.701824 6.460998 41 H 12.878493 5.762692 6.552192 6.205032 5.489079 42 H 11.953110 4.685811 3.631674 2.541024 6.706774 43 H 6.615913 5.155743 4.595137 5.162651 5.902280 44 H 11.418310 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835340 5.862774 6.895510 6.658333 46 H 4.585395 5.543558 4.556110 5.982363 3.686125 47 H 2.667186 8.938092 7.672379 8.974652 8.124956 48 H 2.667297 8.013398 6.747064 8.315336 5.951561 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055461 4.604983 2.384969 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337882 4.230136 43 H 6.830527 5.666498 6.564180 8.234038 9.338804 44 H 7.101547 8.264566 3.739657 4.574154 6.584470 45 H 7.986004 6.764712 7.383900 9.193934 11.159241 46 H 5.410226 4.809952 4.430613 5.916707 9.453760 47 H 9.686116 8.518116 8.764757 10.624361 13.251026 48 H 7.716456 7.080924 6.490689 7.973178 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551903 9.162445 2.247659 10.213634 0.000000 46 H 8.373061 8.100938 4.775006 7.773854 4.281633 47 H 13.082135 11.137038 4.691919 11.499548 2.448972 48 H 10.396497 10.303237 6.323594 9.415055 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649544558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251349724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 764. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2311 1744. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003303 -0.000001973 2 9 0.000000391 -0.000003456 -0.000000899 3 9 0.000000132 -0.000000141 -0.000000621 4 8 -0.000000208 0.000001368 0.000000631 5 7 -0.000000746 -0.000001833 0.000003309 6 7 0.000000268 0.000000148 -0.000001256 7 7 -0.000000878 -0.000000385 0.000003712 8 7 -0.000001045 -0.000002590 0.000005087 9 7 -0.000000486 0.000005082 0.000000527 10 6 -0.000000005 -0.000000366 0.000000009 11 6 0.000000450 -0.000000642 -0.000001865 12 6 -0.000000169 -0.000001904 0.000001322 13 6 0.000000010 -0.000000283 -0.000000106 14 6 0.000000680 0.000001032 -0.000003154 15 6 0.000000668 -0.000001017 -0.000001913 16 6 0.000000230 -0.000001840 -0.000000644 17 6 -0.000000057 0.000001347 0.000000151 18 6 0.000000200 -0.000000579 -0.000001585 19 6 0.000000345 -0.000001828 -0.000000741 20 6 -0.000000097 0.000001426 -0.000000073 21 6 -0.000000629 -0.000002834 0.000003635 22 6 0.000000588 -0.000002519 -0.000001597 23 6 0.000000115 -0.000000189 -0.000000402 24 6 0.000000211 0.000000603 -0.000000977 25 6 -0.000001228 -0.000000273 0.000005431 26 6 0.000000201 -0.000000122 -0.000000988 27 6 -0.000000032 0.000002459 -0.000000503 28 6 0.000000096 0.000001027 -0.000000527 29 6 -0.000000292 0.000003621 -0.000000181 30 6 -0.000000232 0.000002909 -0.000000195 31 6 -0.000000030 0.000004181 0.000000072 32 1 0.000000681 -0.000001870 -0.000002443 33 1 -0.000000285 -0.000001639 0.000001669 34 1 0.000000017 -0.000003232 0.000000759 35 1 0.000000475 0.000002226 -0.000002625 36 1 0.000000685 0.000001323 -0.000003260 37 1 0.000001002 0.000000730 -0.000004509 38 1 -0.000000533 0.000001467 0.000001905 39 1 -0.000000245 0.000002591 0.000000418 40 1 0.000000435 -0.000003092 -0.000001099 41 1 -0.000000204 0.000002701 0.000000159 42 1 -0.000000420 -0.000004307 0.000003018 43 1 0.000000619 -0.000003409 -0.000001639 44 1 -0.000001467 0.000000369 0.000006263 45 1 0.000000409 -0.000001539 -0.000001335 46 1 -0.000000039 0.000002984 -0.000000474 47 1 0.000000159 0.000000520 -0.000000663 48 1 -0.000000320 0.000005079 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001869 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 0.000000044 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 19 20 78 DE= -2.82D-11 DEPred=-1.01D-12 R= 2.78D+01 Trust test= 2.78D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00254 0.00339 0.00406 0.00639 Eigenvalues --- 0.00782 0.00989 0.01379 0.01503 0.01591 Eigenvalues --- 0.01722 0.01869 0.01953 0.02105 0.02123 Eigenvalues --- 0.02180 0.02187 0.02194 0.02224 0.02235 Eigenvalues --- 0.02237 0.02245 0.02259 0.02284 0.02288 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02495 Eigenvalues --- 0.02522 0.02540 0.02831 0.03210 0.04039 Eigenvalues --- 0.04930 0.04971 0.05184 0.05548 0.05671 Eigenvalues --- 0.05752 0.05865 0.05968 0.06315 0.06568 Eigenvalues --- 0.07713 0.08191 0.08527 0.09281 0.12281 Eigenvalues --- 0.15032 0.15312 0.15556 0.15898 0.15995 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16065 0.16099 0.16721 0.17295 Eigenvalues --- 0.17859 0.19665 0.20296 0.21962 0.22067 Eigenvalues --- 0.22599 0.22998 0.23158 0.23927 0.24048 Eigenvalues --- 0.24242 0.24574 0.24741 0.24996 0.25053 Eigenvalues --- 0.25218 0.25893 0.26636 0.27098 0.27924 Eigenvalues --- 0.28824 0.29457 0.30035 0.30670 0.31782 Eigenvalues --- 0.33297 0.34104 0.34215 0.34905 0.34976 Eigenvalues --- 0.35063 0.35107 0.35370 0.35627 0.35787 Eigenvalues --- 0.35938 0.35944 0.35975 0.36038 0.36080 Eigenvalues --- 0.36166 0.36386 0.36535 0.36667 0.36899 Eigenvalues --- 0.37417 0.41400 0.42392 0.43025 0.43399 Eigenvalues --- 0.43758 0.44592 0.45996 0.46370 0.47035 Eigenvalues --- 0.47259 0.47506 0.48140 0.48353 0.48367 Eigenvalues --- 0.48693 0.49982 0.50581 0.50901 0.52995 Eigenvalues --- 0.53476 0.53949 0.56099 0.57271 0.61009 Eigenvalues --- 0.64368 0.66166 1.28115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.33343120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13959648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.223498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568484 2.601298 2 9 0 -3.556829 -0.948599 1.732533 3 9 0 -6.924177 -0.956225 -1.508410 4 8 0 -0.782460 0.317838 -1.213078 5 7 0 -2.185490 1.986132 0.811747 6 7 0 1.563804 -1.043269 0.235933 7 7 0 -1.977141 2.728106 -0.296830 8 7 0 -3.799952 3.456482 0.806292 9 7 0 8.661229 0.770539 -1.745166 10 6 0 -1.503143 -0.183688 -0.114886 11 6 0 -0.863795 -1.545518 0.272739 12 6 0 -1.377421 0.813515 1.056447 13 6 0 -2.968397 -0.395098 -0.486707 14 6 0 -0.773895 -2.473161 -0.935624 15 6 0 0.492085 -1.363928 0.888207 16 6 0 -3.929418 -0.769874 0.444918 17 6 0 -3.407406 -0.218039 -1.795943 18 6 0 2.656640 -0.934471 1.064377 19 6 0 -5.260753 -0.964982 0.137165 20 6 0 -4.734540 -0.403564 -2.158095 21 6 0 -3.281030 2.423687 1.445385 22 6 0 2.397079 -1.182621 2.384955 23 6 0 -5.637967 -0.774179 -1.179981 24 6 0 3.953432 -0.572928 0.482738 25 6 0 -2.970345 3.596936 -0.251991 26 6 0 5.120804 -0.537446 1.252835 27 6 0 4.031213 -0.254584 -0.876953 28 6 0 6.331901 -0.191575 0.686072 29 6 0 5.237708 0.091948 -1.455159 30 6 0 6.396796 0.125732 -0.674830 31 6 0 7.646025 0.481644 -1.265297 32 1 0 -1.518446 -1.986329 1.025287 33 1 0 -0.334393 1.113617 1.139797 34 1 0 -1.701147 0.378231 1.996724 35 1 0 -0.098832 -2.050083 -1.675075 36 1 0 -1.754774 -2.608279 -1.388270 37 1 0 -0.394662 -3.447303 -0.632333 38 1 0 -1.022485 1.254992 -1.303321 39 1 0 -2.679156 0.066341 -2.540520 40 1 0 -5.972092 -1.251173 0.896154 41 1 0 -5.068077 -0.265335 -3.175522 42 1 0 -3.649155 1.970941 2.350759 43 1 0 3.071652 -1.160863 3.223308 44 1 0 -3.091730 4.355828 -1.006539 45 1 0 5.088282 -0.787028 2.303806 46 1 0 3.129362 -0.282408 -1.469835 47 1 0 7.228772 -0.167882 1.287720 48 1 0 5.289301 0.337222 -2.506050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521022 4.240001 6.279422 0.000000 5 N 4.941996 3.367650 6.041171 2.975166 0.000000 6 N 2.557707 5.335696 8.665802 3.075256 4.854486 7 N 5.853871 4.486858 6.286127 2.841859 1.350139 8 N 7.008955 4.507967 5.881378 4.799395 2.183677 9 N 9.329282 12.819156 15.682559 9.469494 11.210119 10 C 3.787843 2.866300 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344130 2.384610 3.809194 12 C 3.544508 2.883046 6.362152 2.398002 1.444952 13 C 4.969819 2.361704 4.123946 2.411268 2.822975 14 C 3.954003 4.145850 6.360437 2.804769 4.993115 15 C 1.743645 4.156812 7.804546 2.977952 4.289307 16 C 5.209066 1.352301 3.580335 3.719598 3.281984 17 C 6.196672 3.606410 3.604895 2.741758 3.626499 18 C 2.533757 6.249306 9.920270 4.310740 5.660385 19 C 6.519253 2.334273 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127035 4.585659 21 C 5.786140 3.395708 5.781110 4.212466 1.339089 22 C 1.710648 5.994117 10.104224 5.030575 5.789293 23 C 7.460992 3.583894 1.339904 4.976901 4.848288 24 C 3.971890 7.622804 11.064989 5.108614 6.659084 25 C 6.973075 4.994416 6.159760 4.057464 2.083801 26 C 4.693867 8.700601 12.364522 6.454514 7.742411 27 C 4.962486 8.054158 10.995981 4.859228 6.820550 28 C 6.064791 9.972720 13.458234 7.381084 8.792278 29 C 6.276920 9.412120 12.207086 6.029266 7.989409 30 C 6.749111 10.296807 13.390811 7.201968 8.906550 31 C 8.172086 11.684884 14.642997 8.430238 10.160526 32 H 2.789241 2.394177 6.058273 3.295624 4.033732 33 H 3.239431 3.871455 7.397466 2.523895 2.072549 34 H 3.183862 2.296482 6.430146 3.339230 2.055263 35 H 4.385284 4.978233 6.914452 2.507557 5.179716 36 H 4.821285 3.967537 5.428300 3.088406 5.112162 37 H 3.909513 4.672838 7.043263 3.829353 5.900394 38 H 5.132322 4.527154 6.305673 0.971603 2.522035 39 H 6.390085 4.478773 4.486769 2.328693 3.894483 40 H 6.937032 2.573826 2.602957 5.817468 4.982532 41 H 8.298028 5.180707 2.588764 4.749504 5.410797 42 H 5.647614 2.985707 5.846987 4.863293 2.123936 43 H 2.442976 6.797368 11.061086 6.059889 6.584583 44 H 7.926634 5.987970 6.569431 4.656258 3.121361 45 H 4.423413 8.665471 12.603999 6.932158 7.926185 46 H 4.890309 7.443395 10.076168 3.965927 6.212853 47 H 6.762500 10.822964 14.448037 8.406530 9.669263 48 H 7.097243 9.893075 12.322229 6.207933 8.342612 6 7 8 9 10 6 N 0.000000 7 N 5.200519 0.000000 8 N 7.024453 2.251677 0.000000 9 N 7.588682 10.913508 13.000202 0.000000 10 C 3.204390 2.955727 4.401674 10.338415 0.000000 11 C 2.479283 4.452843 5.824577 10.008104 1.553577 12 C 3.573750 2.420058 3.593954 10.422350 1.543451 13 C 4.634995 3.282232 4.147047 11.755452 1.526406 14 C 2.980264 5.376713 6.881276 10.009920 2.539114 15 C 1.294938 4.924036 6.454815 8.844519 2.525885 16 C 5.503990 4.073996 4.243753 12.872207 2.558086 17 C 5.433457 3.601773 4.519715 12.109163 2.540345 18 C 1.375662 6.061293 7.812467 6.845121 4.388408 19 C 6.825721 4.960782 4.704361 14.155451 3.846243 20 C 6.768288 4.568907 4.955906 13.453462 3.829488 21 C 6.079060 2.197296 1.320751 12.471169 3.520473 22 C 2.309125 6.451322 7.900420 7.753213 4.739072 23 C 7.344571 5.142723 5.022158 14.393492 4.310438 24 C 2.447950 6.832002 8.743901 5.378830 5.502988 25 C 6.506003 1.320353 1.352012 12.062819 4.057659 26 C 3.733924 7.965307 9.784208 4.820109 6.772922 27 C 2.819335 6.733001 8.827937 4.820967 5.587027 28 C 4.864438 8.861761 10.769272 3.501764 7.875882 29 C 4.200724 7.768211 9.905228 3.502155 6.878327 30 C 5.055084 8.777133 10.828725 2.586320 7.925801 31 C 6.447672 9.929242 12.006312 1.159471 9.245182 32 H 3.318540 4.917753 5.905710 10.904197 2.133013 33 H 3.012021 2.714607 4.196468 9.453143 2.150164 34 H 3.972524 3.295220 3.911232 11.024267 2.194050 35 H 2.725800 5.315891 7.083624 9.203232 2.808863 36 H 4.012512 5.451394 6.766105 10.956136 2.750176 37 H 3.220071 6.383767 7.831212 10.051754 3.485350 38 H 3.786845 2.023477 4.124482 9.705887 1.926969 39 H 5.190630 3.551333 4.893914 11.390031 2.707254 40 H 7.567618 5.763463 5.185391 15.006598 4.704597 41 H 7.498336 5.177010 5.595972 13.842427 4.699245 42 H 6.382232 3.221592 2.148243 13.029318 3.914997 43 H 3.348409 7.280505 8.624428 7.723951 5.746926 44 H 7.236572 2.096538 2.144005 12.309830 4.891406 45 H 4.094350 8.309011 9.962460 5.620155 7.047054 46 H 2.437115 6.042807 8.196063 5.637912 4.827602 47 H 5.827900 9.779896 11.618972 3.482953 8.843861 48 H 4.827376 7.962296 10.164443 3.483763 7.219855 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874824 3.847591 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842448 4.483201 17 C 3.537175 3.649804 1.392184 3.572269 4.870703 18 C 3.659717 4.396494 5.859849 4.258654 2.213767 19 C 4.437188 4.369027 2.443129 4.853594 5.815356 20 C 4.711229 4.804665 2.431639 4.632966 6.125346 21 C 4.792985 2.523421 3.431657 5.994501 5.375208 22 C 3.902108 4.471726 6.136364 4.769361 2.429430 23 C 5.049562 5.067014 2.784050 5.158047 6.496364 24 C 4.918914 5.537993 6.991650 5.288691 3.573655 25 C 5.581911 3.463647 3.998929 6.491366 6.156187 26 C 6.147538 6.640074 8.275352 6.579043 4.716043 27 C 5.191282 5.842276 7.011889 5.292880 4.107537 28 C 7.333625 7.783382 9.376161 7.637268 5.959759 29 C 6.549448 7.112577 8.277396 6.556605 5.489251 30 C 7.510470 7.994299 9.381552 7.631583 6.287113 31 C 8.882116 9.323262 10.678991 8.929424 7.695621 32 H 1.090509 2.803566 2.630685 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167194 2.623850 34 H 2.715527 1.085537 2.893336 4.193911 3.012340 35 H 2.152612 4.158869 3.519318 1.086965 2.718530 36 H 2.163852 4.222287 2.680273 1.088701 3.432074 37 H 2.157783 4.687468 3.995157 1.088465 2.727419 38 H 3.217453 2.426806 2.678849 3.754480 3.735700 39 H 3.715919 3.897558 2.124791 3.557356 4.884527 40 H 5.154608 5.039805 3.415750 5.645345 6.465165 41 H 5.586175 5.717903 3.413973 5.322747 6.973965 42 H 4.943873 2.859310 3.756699 6.230367 5.514551 43 H 4.933716 5.328011 7.129713 5.814385 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010663 45 H 6.334647 6.776647 8.535259 6.906668 4.843734 46 H 4.536223 5.281500 6.177533 4.507793 3.699362 47 H 8.271499 8.665055 10.352897 8.619758 6.853691 48 H 7.009064 7.573864 8.532504 6.864898 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742949 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408838 4.183407 6.832153 4.136886 4.805321 22 C 6.630132 7.218197 1.368531 7.983878 8.491538 23 C 2.357850 2.379938 8.594378 1.383318 1.382116 24 C 7.885401 7.713642 1.466522 9.228995 9.082045 25 C 4.524880 4.138701 7.343666 5.119425 4.769656 26 C 9.089183 9.062419 2.503048 10.450083 10.429773 27 C 8.086069 7.495261 2.473956 9.374099 8.860132 28 C 10.280430 10.050632 3.768628 11.631384 11.428051 29 C 9.401554 8.657380 3.750135 10.671002 10.009265 30 C 10.425289 9.874080 4.258831 11.736586 11.242192 31 C 11.767838 11.088259 5.685660 13.063099 12.444238 32 H 2.762132 3.828101 4.305725 3.979545 4.793989 33 H 4.117596 4.453682 3.625827 5.440117 5.704316 34 H 2.948124 4.201331 4.645725 4.234735 5.203383 35 H 4.561435 3.783868 4.042500 5.577373 4.943088 36 H 3.386647 2.934389 5.317676 4.161642 3.785816 37 H 4.563287 4.567140 4.301580 5.516601 5.516053 38 H 3.950529 2.846110 4.892412 4.996619 4.154611 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636180 1.078875 3.402706 41 H 3.828666 2.159468 8.837178 3.391242 1.079588 42 H 3.350052 4.695233 7.061108 4.014585 5.210192 43 H 7.542367 8.249848 2.210084 8.887723 9.511552 44 H 5.392705 4.652211 8.082061 5.858646 5.164951 45 H 9.207315 9.450312 2.733278 10.574901 10.795528 46 H 7.330094 6.545214 2.659113 8.569854 7.894893 47 H 11.206154 11.074284 4.641329 12.567712 12.451908 48 H 9.742620 8.743299 4.614765 10.953810 10.057197 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761727 8.799861 0.000000 24 C 7.889476 2.532270 9.736533 0.000000 25 C 2.086654 7.655514 5.204231 8.115805 0.000000 26 C 8.910454 3.019375 11.032941 1.398951 9.210011 27 C 8.126210 3.764531 9.687871 1.398626 8.015398 28 C 9.991226 4.399000 12.128451 2.417414 10.087842 29 C 9.296185 4.943701 10.913579 2.418030 9.005815 30 C 10.170361 5.203058 12.078930 2.792511 9.998570 31 C 11.424529 6.606479 13.343494 4.219359 11.110317 32 H 4.767748 4.222082 4.827315 5.677456 5.908663 33 H 3.239188 3.779426 6.088764 4.654203 3.879716 34 H 2.642706 4.402548 5.188261 5.930524 4.126457 35 H 6.314925 4.844162 5.705705 4.822757 6.493041 36 H 5.973252 5.788576 4.299592 6.342472 6.424441 37 H 6.864150 4.693253 5.910818 5.330229 7.510001 38 H 3.744631 5.589164 5.043354 5.593841 3.222446 39 H 4.669772 7.182504 3.363348 7.317102 4.217494 40 H 4.587817 8.500838 2.156269 9.957257 5.816604 41 H 5.637122 9.353548 2.136792 9.739872 5.278697 42 H 1.077124 6.819316 4.894607 8.231653 3.143079 43 H 7.507767 1.076271 9.767084 2.938355 8.439199 44 H 3.127449 8.503156 5.729779 8.726104 1.077030 45 H 9.005052 2.721333 11.277826 2.156388 9.523272 46 H 7.544176 4.025671 8.785893 2.139167 7.330682 47 H 10.825757 5.057556 13.115262 3.397043 10.980280 48 H 9.665285 5.881904 11.063402 3.397907 9.161237 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799314 6.116876 8.060035 7.491159 8.366735 33 H 5.700698 4.999777 6.808000 6.231044 7.041143 34 H 6.923210 6.443479 8.159188 7.755331 8.530981 35 H 6.172951 4.573629 7.098126 5.754590 6.922994 36 H 7.650971 6.267294 8.691241 7.496033 8.627394 37 H 6.514713 5.462752 7.588452 6.702755 7.674131 38 H 6.891064 5.291547 7.754820 6.369124 7.531000 39 H 8.694450 6.920946 9.574788 7.990957 9.265918 40 H 11.121554 10.207997 12.351321 11.532227 12.544053 41 H 11.112950 9.385127 12.036480 10.454496 11.740941 42 H 9.187471 8.623174 10.347422 9.848450 10.652705 43 H 2.910402 4.307463 4.243385 5.305600 5.282745 44 H 9.823167 8.485812 10.599463 9.368109 10.394031 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358884 3.320355 0.000000 34 H 9.900560 2.562852 1.772888 0.000000 35 H 8.158454 3.051447 4.241225 4.684680 0.000000 36 H 9.896352 2.503583 4.718168 4.514454 1.770872 37 H 8.971617 2.478919 4.893472 4.822194 1.768347 38 H 8.703021 4.021760 2.542102 3.481320 3.451790 39 H 10.411918 4.275007 4.487698 4.651920 3.447654 40 H 13.897037 4.515760 6.118435 4.701828 6.461011 41 H 12.878483 5.762681 6.552194 6.205039 5.489086 42 H 11.953031 4.685807 3.631678 2.541024 6.706770 43 H 6.615913 5.155743 4.595151 5.162647 5.902274 44 H 11.418215 6.842989 4.766718 5.174416 7.102117 45 H 4.570567 6.835333 5.862829 6.895539 6.658299 46 H 4.585396 5.543564 4.555948 5.982248 3.686195 47 H 2.667186 8.938089 7.672390 8.974651 8.124937 48 H 2.667297 8.013404 6.746919 8.315227 5.951615 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055447 4.604975 2.384976 0.000000 40 H 4.984585 6.186031 5.968011 4.938623 0.000000 41 H 4.434144 6.199479 4.709919 2.494029 4.285751 42 H 6.207920 6.989130 4.556784 5.337885 4.230122 43 H 6.830524 5.666490 6.564197 8.234047 9.338795 44 H 7.101546 8.264567 3.739657 4.574168 6.584465 45 H 7.985975 6.764662 7.383948 9.193956 11.159246 46 H 5.410279 4.810064 4.430481 5.916661 9.453723 47 H 9.686101 8.518095 8.764776 10.624373 13.251024 48 H 7.716502 7.081023 6.490570 7.973134 11.870845 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392409 7.465841 0.000000 44 H 5.474082 4.155702 9.290466 0.000000 45 H 11.551918 9.162499 2.247673 10.213713 0.000000 46 H 8.373032 8.100791 4.774998 7.773665 4.281633 47 H 13.082144 11.137051 4.691925 11.499579 2.448974 48 H 10.396468 10.303088 6.323588 9.414850 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7664196446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7266001490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2439 940. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003288 -0.000002195 2 9 0.000000361 -0.000003490 -0.000000825 3 9 0.000000211 -0.000000132 -0.000000577 4 8 -0.000000263 0.000001396 0.000000574 5 7 -0.000000362 -0.000001789 0.000002441 6 7 0.000000462 0.000000291 -0.000001537 7 7 -0.000001034 0.000000028 0.000004303 8 7 -0.000001072 -0.000001754 0.000005177 9 7 -0.000000324 0.000005104 0.000000430 10 6 0.000000145 -0.000000303 -0.000000014 11 6 0.000000470 -0.000000537 -0.000001804 12 6 -0.000000150 -0.000001759 0.000001501 13 6 0.000000137 -0.000000227 -0.000000400 14 6 0.000000693 0.000000948 -0.000003207 15 6 0.000000201 -0.000001125 -0.000001579 16 6 0.000000209 -0.000001896 -0.000000341 17 6 -0.000000184 0.000001389 0.000000040 18 6 0.000000507 -0.000000706 -0.000000961 19 6 0.000000198 -0.000001869 -0.000000750 20 6 -0.000000047 0.000001423 0.000000051 21 6 -0.000000671 -0.000003274 0.000003759 22 6 0.000000505 -0.000002443 -0.000001742 23 6 0.000000119 -0.000000143 -0.000000695 24 6 0.000000213 0.000000555 -0.000000853 25 6 -0.000001138 -0.000001137 0.000005052 26 6 0.000000268 -0.000000038 -0.000001055 27 6 -0.000000030 0.000002445 -0.000000648 28 6 0.000000022 0.000001060 -0.000000561 29 6 -0.000000085 0.000003600 -0.000000144 30 6 -0.000000027 0.000002965 -0.000000283 31 6 -0.000000521 0.000004043 0.000000323 32 1 0.000000722 -0.000001885 -0.000002445 33 1 -0.000000306 -0.000001675 0.000001739 34 1 -0.000000054 -0.000003348 0.000000734 35 1 0.000000492 0.000002243 -0.000002667 36 1 0.000000676 0.000001335 -0.000003254 37 1 0.000000999 0.000000730 -0.000004505 38 1 -0.000000569 0.000001404 0.000001950 39 1 -0.000000255 0.000002598 0.000000480 40 1 0.000000426 -0.000003117 -0.000001058 41 1 -0.000000206 0.000002702 0.000000215 42 1 -0.000000584 -0.000004392 0.000003240 43 1 0.000000525 -0.000003381 -0.000001777 44 1 -0.000001486 0.000000402 0.000006302 45 1 0.000000407 -0.000001491 -0.000001366 46 1 -0.000000086 0.000002953 -0.000000519 47 1 0.000000098 0.000000546 -0.000000681 48 1 -0.000000341 0.000005037 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001871 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 0.000000076 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= 1.14D-11 DEPred=-2.22D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00141 0.00231 0.00321 0.00364 0.00634 Eigenvalues --- 0.00806 0.00990 0.01388 0.01503 0.01590 Eigenvalues --- 0.01729 0.01869 0.01952 0.02107 0.02123 Eigenvalues --- 0.02180 0.02187 0.02193 0.02224 0.02235 Eigenvalues --- 0.02236 0.02246 0.02259 0.02284 0.02289 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02491 Eigenvalues --- 0.02532 0.02541 0.02839 0.03213 0.04060 Eigenvalues --- 0.04936 0.04971 0.05192 0.05537 0.05673 Eigenvalues --- 0.05753 0.05850 0.05963 0.06299 0.06629 Eigenvalues --- 0.07722 0.08226 0.08520 0.09327 0.12264 Eigenvalues --- 0.15147 0.15308 0.15528 0.15881 0.15995 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16033 0.16065 0.16102 0.16696 0.17318 Eigenvalues --- 0.17902 0.19701 0.20356 0.21926 0.22070 Eigenvalues --- 0.22599 0.23070 0.23155 0.23968 0.24064 Eigenvalues --- 0.24239 0.24564 0.24748 0.25002 0.25053 Eigenvalues --- 0.25190 0.25890 0.26673 0.27213 0.27967 Eigenvalues --- 0.28882 0.29425 0.30085 0.30603 0.31903 Eigenvalues --- 0.33284 0.34093 0.34270 0.34820 0.34976 Eigenvalues --- 0.35059 0.35079 0.35371 0.35611 0.35788 Eigenvalues --- 0.35934 0.35939 0.35978 0.36037 0.36077 Eigenvalues --- 0.36165 0.36386 0.36539 0.36661 0.36880 Eigenvalues --- 0.37306 0.41446 0.42414 0.43027 0.43375 Eigenvalues --- 0.43706 0.44727 0.46062 0.46359 0.47020 Eigenvalues --- 0.47267 0.47518 0.48139 0.48360 0.48368 Eigenvalues --- 0.48690 0.49996 0.50525 0.50877 0.52952 Eigenvalues --- 0.53457 0.53900 0.56034 0.57254 0.61145 Eigenvalues --- 0.64575 0.66082 1.28111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.84445905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40253 0.59747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00273 D79 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D80 -3.13608 -0.00000 -0.00000 0.00000 -0.00000 -3.13608 D81 0.00092 -0.00000 -0.00000 0.00000 0.00000 0.00092 D82 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 -0.00000 0.00000 0.00000 3.13580 D84 -0.00582 0.00000 -0.00000 0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 -0.00000 0.00000 -0.00000 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -3.06195 -0.00000 -0.00004 -0.00000 -0.00005 -3.06199 D90 0.07941 -0.00000 -0.00004 -0.00000 -0.00005 0.07937 D91 0.08237 -0.00000 -0.00005 -0.00000 -0.00005 0.08232 D92 -3.05945 -0.00000 -0.00005 -0.00000 -0.00005 -3.05951 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00846 -0.00000 -0.00001 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 -0.00001 -0.00000 -0.00001 -3.13291 D105 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000037 0.000004 NO Predicted change in Energy=-3.268047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568466 2.601293 2 9 0 -3.556833 -0.948622 1.732524 3 9 0 -6.924173 -0.956227 -1.508427 4 8 0 -0.782462 0.317859 -1.213069 5 7 0 -2.185507 1.986128 0.811766 6 7 0 1.563809 -1.043263 0.235927 7 7 0 -1.977163 2.728110 -0.296806 8 7 0 -3.799970 3.456477 0.806328 9 7 0 8.661248 0.770492 -1.745174 10 6 0 -1.503146 -0.183680 -0.114883 11 6 0 -0.863791 -1.545510 0.272732 12 6 0 -1.377433 0.813512 1.056459 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773887 -2.473144 -0.935638 15 6 0 0.492088 -1.363918 0.888200 16 6 0 -3.929419 -0.769885 0.444910 17 6 0 -3.407405 -0.218023 -1.795944 18 6 0 2.656643 -0.934461 1.064372 19 6 0 -5.260753 -0.964995 0.137151 20 6 0 -4.734537 -0.403550 -2.158101 21 6 0 -3.281045 2.423678 1.445411 22 6 0 2.397079 -1.182604 2.384951 23 6 0 -5.637965 -0.774179 -1.179993 24 6 0 3.953438 -0.572927 0.482734 25 6 0 -2.970368 3.596938 -0.251959 26 6 0 5.120799 -0.537389 1.252845 27 6 0 4.031234 -0.254649 -0.876973 28 6 0 6.331899 -0.191530 0.686081 29 6 0 5.237732 0.091870 -1.455179 30 6 0 6.396809 0.125709 -0.674837 31 6 0 7.646041 0.481608 -1.265304 32 1 0 -1.518439 -1.986330 1.025277 33 1 0 -0.334407 1.113619 1.139817 34 1 0 -1.701161 0.378218 1.996729 35 1 0 -0.098827 -2.050058 -1.675087 36 1 0 -1.754767 -2.608264 -1.388283 37 1 0 -0.394649 -3.447287 -0.632354 38 1 0 -1.022495 1.255011 -1.303307 39 1 0 -2.679154 0.066368 -2.540517 40 1 0 -5.972092 -1.251197 0.896135 41 1 0 -5.068073 -0.265311 -3.175527 42 1 0 -3.649166 1.970926 2.350784 43 1 0 3.071651 -1.160845 3.223305 44 1 0 -3.091757 4.355834 -1.006502 45 1 0 5.088266 -0.786914 2.303829 46 1 0 3.129392 -0.282515 -1.469866 47 1 0 7.228761 -0.167793 1.287740 48 1 0 5.289336 0.337092 -2.506082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941982 3.367654 6.041168 2.975166 0.000000 6 N 2.557707 5.335704 8.665806 3.075261 4.854500 7 N 5.853857 4.486858 6.286118 2.841858 1.350139 8 N 7.008940 4.507976 5.881386 4.799400 2.183677 9 N 9.329282 12.819175 15.682569 9.469513 11.210165 10 C 3.787835 2.866301 5.650339 1.406036 2.456087 11 C 2.830142 3.120856 6.344132 2.384609 3.809194 12 C 3.544494 2.883049 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145847 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804548 2.977949 4.289308 16 C 5.209065 1.352301 3.580335 3.719599 3.281984 17 C 6.196668 3.606410 3.604895 2.741758 3.626496 18 C 2.533757 6.249313 9.920273 4.310741 5.660395 19 C 6.519254 2.334272 2.339866 4.850144 4.315249 20 C 7.350512 4.101348 2.349901 4.127034 4.585655 21 C 5.786125 3.395718 5.781116 4.212470 1.339089 22 C 1.710648 5.994121 10.104226 5.030568 5.789289 23 C 7.460992 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622815 11.064993 5.108620 6.659105 25 C 6.973060 4.994419 6.159756 4.057465 2.083801 26 C 4.693866 8.700603 12.364522 6.454507 7.742402 27 C 4.962487 8.054181 10.995994 4.859259 6.820614 28 C 6.064791 9.972726 13.458235 7.381083 8.792280 29 C 6.276922 9.412144 12.207100 6.029297 7.989476 30 C 6.749111 10.296823 13.390819 7.201983 8.906587 31 C 8.172087 11.684902 14.643006 8.430256 10.160568 32 H 2.789242 2.394177 6.058278 3.295624 4.033731 33 H 3.239412 3.871456 7.397465 2.523898 2.072550 34 H 3.183852 2.296481 6.430142 3.339230 2.055263 35 H 4.385289 4.978231 6.914448 2.507558 5.179717 36 H 4.821289 3.967530 5.428298 3.088409 5.112161 37 H 3.909523 4.672835 7.043264 3.829354 5.900394 38 H 5.132310 4.527156 6.305669 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894479 40 H 6.937034 2.573825 2.602957 5.817468 4.982532 41 H 8.298027 5.180707 2.588764 4.749503 5.410792 42 H 5.647601 2.985721 5.847000 4.863298 2.123936 43 H 2.442976 6.797372 11.061088 6.059882 6.584578 44 H 7.926619 5.987972 6.569425 4.656260 3.121360 45 H 4.423412 8.665464 12.603994 6.932138 7.926145 46 H 4.890312 7.443427 10.076187 3.965980 6.212949 47 H 6.762499 10.822965 14.448035 8.406521 9.669248 48 H 7.097244 9.893106 12.322248 6.207978 8.342704 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913561 13.000254 0.000000 10 C 3.204397 2.955725 4.401679 10.338432 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573764 2.420059 3.593955 10.422385 1.543450 13 C 4.635000 3.282228 4.147054 11.755467 1.526407 14 C 2.980260 5.376711 6.881281 10.009910 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503995 4.073992 4.243762 12.872223 2.558087 17 C 5.433460 3.601764 4.519721 12.109175 2.540344 18 C 1.375662 6.061302 7.812475 6.845122 4.388412 19 C 6.825725 4.960777 4.704370 14.155464 3.846244 20 C 6.768291 4.568898 4.955912 13.453473 3.829488 21 C 6.079074 2.197296 1.320752 12.471215 3.520477 22 C 2.309125 6.451317 7.900414 7.753214 4.739069 23 C 7.344575 5.142715 5.022166 14.393503 4.310439 24 C 2.447950 6.832024 8.743920 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062876 4.057660 26 C 3.733926 7.965297 9.784194 4.820109 6.772918 27 C 2.819334 6.733073 8.828006 4.820966 5.587054 28 C 4.864440 8.861765 10.769270 3.501764 7.875883 29 C 4.200724 7.768288 9.905304 3.502154 6.878354 30 C 5.055084 8.777175 10.828766 2.586320 7.925816 31 C 6.447672 9.929291 12.006360 1.159471 9.245199 32 H 3.318539 4.917751 5.905714 10.904196 2.133013 33 H 3.012039 2.714611 4.196466 9.453185 2.150165 34 H 3.972538 3.295220 3.911231 11.024302 2.194048 35 H 2.725797 5.315890 7.083629 9.203224 2.808863 36 H 4.012510 5.451391 6.766111 10.956127 2.750176 37 H 3.220062 6.383766 7.831217 10.051731 3.485350 38 H 3.786854 2.023476 4.124485 9.705919 1.926968 39 H 5.190632 3.551323 4.893918 11.390043 2.707253 40 H 7.567623 5.763459 5.185400 15.006611 4.704597 41 H 7.498338 5.176999 5.595977 13.842436 4.699245 42 H 6.382246 3.221592 2.148243 13.029359 3.915003 43 H 3.348409 7.280499 8.624419 7.723952 5.746922 44 H 7.236585 2.096538 2.144005 12.309891 4.891406 45 H 4.094353 8.308970 9.962410 5.620155 7.047039 46 H 2.437113 6.042916 8.196168 5.637912 4.827644 47 H 5.827902 9.779881 11.618949 3.482954 8.843856 48 H 4.827375 7.962403 10.164551 3.483763 7.219892 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842445 4.483203 17 C 3.537176 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396503 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711231 4.804663 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431664 5.994506 5.375212 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158047 6.496366 24 C 4.918915 5.538011 6.991657 5.288687 3.573656 25 C 5.581912 3.463648 3.998929 6.491367 6.156188 26 C 6.147540 6.640069 8.275349 6.579052 4.716044 27 C 5.191282 5.842328 7.011910 5.292858 4.107537 28 C 7.333627 7.783386 9.376162 7.637273 5.959760 29 C 6.549449 7.112629 8.277418 6.556583 5.489251 30 C 7.510471 7.994329 9.381564 7.631575 6.287114 31 C 8.882118 9.323295 10.679005 8.929414 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426808 2.678847 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557359 4.884527 40 H 5.154609 5.039804 3.415750 5.645342 6.465168 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943879 2.859311 3.756710 6.230374 5.514556 43 H 4.933716 5.328007 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334651 6.776618 8.535248 6.906689 4.843736 46 H 4.536223 5.281578 6.177566 4.507754 3.699362 47 H 8.271502 8.665046 10.352893 8.619769 6.853692 48 H 7.009064 7.573934 8.532534 6.864867 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183412 6.832161 4.136894 4.805326 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713647 1.466523 9.229002 9.082049 25 C 4.524880 4.138698 7.343675 5.119424 4.769651 26 C 9.089183 9.062415 2.503048 10.450083 10.429770 27 C 8.086089 7.495278 2.473957 9.374116 8.860147 28 C 10.280434 10.050632 3.768628 11.631387 11.428051 29 C 9.401575 8.657399 3.750135 10.671020 10.009280 30 C 10.425302 9.874090 4.258832 11.736598 11.242200 31 C 11.767852 11.088270 5.685661 13.063112 12.444248 32 H 2.762135 3.828106 4.305725 3.979549 4.793994 33 H 4.117596 4.453682 3.625838 5.440117 5.704316 34 H 2.948121 4.201327 4.645737 4.234731 5.203379 35 H 4.561432 3.783866 4.042500 5.577369 4.943086 36 H 3.386642 2.934391 5.317675 4.161637 3.785818 37 H 4.563286 4.567142 4.301576 5.516600 5.516056 38 H 3.950528 2.846106 4.892417 4.996617 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350066 4.695243 7.061116 4.014601 5.210203 43 H 7.542368 8.249845 2.210084 8.887725 9.511551 44 H 5.392705 4.652206 8.082069 5.858644 5.164944 45 H 9.207307 9.450302 2.733279 10.574895 10.795520 46 H 7.330123 6.545243 2.659114 8.569879 7.894916 47 H 11.206152 11.074279 4.641329 12.567710 12.451904 48 H 9.742648 8.743326 4.614765 10.953835 10.057220 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761734 8.799862 0.000000 24 C 7.889495 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204227 8.115827 0.000000 26 C 8.910442 3.019373 11.032940 1.398951 9.209998 27 C 8.126273 3.764533 9.687886 1.398626 8.015472 28 C 9.991225 4.398999 12.128453 2.417414 10.087843 29 C 9.296253 4.943702 10.913595 2.418030 9.005895 30 C 10.170397 5.203059 12.078939 2.792512 9.998614 31 C 11.424571 6.606479 13.343504 4.219359 11.110369 32 H 4.767752 4.222081 4.827320 5.677456 5.908663 33 H 3.239185 3.779420 6.088763 4.654225 3.879717 34 H 2.642705 4.402551 5.188257 5.930544 4.126456 35 H 6.314929 4.844165 5.705702 4.822755 6.493042 36 H 5.973256 5.788577 4.299591 6.342469 6.424442 37 H 6.864154 4.693257 5.910819 5.330218 7.510002 38 H 3.744634 5.589158 5.043351 5.593854 3.222447 39 H 4.669776 7.182500 3.363347 7.317105 4.217490 40 H 4.587826 8.500842 2.156269 9.957264 5.816604 41 H 5.637127 9.353546 2.136792 9.739875 5.278691 42 H 1.077124 6.819311 4.894621 8.231670 3.143079 43 H 7.507759 1.076271 9.767085 2.938355 8.439191 44 H 3.127449 8.503150 5.729774 8.726126 1.077030 45 H 9.005006 2.721330 11.277819 2.156389 9.523224 46 H 7.544271 4.025675 8.785915 2.139168 7.330793 47 H 10.825737 5.057555 13.115260 3.397043 10.980260 48 H 9.665380 5.881907 11.063424 3.397907 9.161352 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491157 8.366735 33 H 5.700690 4.999841 6.808004 6.231108 7.041179 34 H 6.923210 6.443527 8.159196 7.755379 8.531011 35 H 6.172961 4.573607 7.098133 5.754570 6.922988 36 H 7.650979 6.267276 8.691246 7.496015 8.627387 37 H 6.514725 5.462711 7.588457 6.702715 7.674113 38 H 6.891056 5.291597 7.754821 6.369175 7.531027 39 H 8.694445 6.920964 9.574786 7.990976 9.265927 40 H 11.121555 10.208014 12.351325 11.532245 12.544064 41 H 11.112947 9.385139 12.036479 10.454510 11.740948 42 H 9.187459 8.623232 10.347421 9.848511 10.652738 43 H 2.910398 4.307466 4.243383 5.305603 5.282746 44 H 9.823153 8.485889 10.599464 9.368195 10.394077 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358923 3.320352 0.000000 34 H 9.900593 2.562848 1.772888 0.000000 35 H 8.158446 3.051447 4.241230 4.684681 0.000000 36 H 9.896344 2.503583 4.718170 4.514450 1.770872 37 H 8.971596 2.478919 4.893473 4.822192 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411928 4.275011 4.487698 4.651916 3.447653 40 H 13.897050 4.515764 6.118434 4.701824 6.461006 41 H 12.878491 5.762687 6.552193 6.205035 5.489084 42 H 11.953070 4.685813 3.631673 2.541023 6.706777 43 H 6.615913 5.155742 4.595143 5.162648 5.902277 44 H 11.418271 6.842989 4.766720 5.174416 7.102118 45 H 4.570566 6.835337 5.862792 6.895517 6.658321 46 H 4.585395 5.543560 4.556044 5.982315 3.686153 47 H 2.667186 8.938091 7.672379 8.974648 8.124950 48 H 2.667297 8.013401 6.747003 8.315290 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055453 4.604978 2.384970 0.000000 40 H 4.984579 6.186030 5.968010 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207927 6.989136 4.556788 5.337892 4.230138 43 H 6.830525 5.666494 6.564191 8.234043 9.338800 44 H 7.101546 8.264567 3.739658 4.574162 6.584464 45 H 7.985994 6.764695 7.383920 9.193943 11.159242 46 H 5.410247 4.809997 4.430563 5.916690 9.453747 47 H 9.686112 8.518111 8.764765 10.624366 13.251024 48 H 7.716475 7.080965 6.490643 7.973162 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128145 0.000000 43 H 10.392407 7.465833 0.000000 44 H 5.474073 4.155701 9.290457 0.000000 45 H 11.551910 9.162456 2.247664 10.213663 0.000000 46 H 8.373052 8.100877 4.775003 7.773781 4.281633 47 H 13.082139 11.137032 4.691921 11.499557 2.448973 48 H 10.396488 10.303173 6.323592 9.414974 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654809425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256614595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003298 -0.000002034 2 9 0.000000397 -0.000003477 -0.000000913 3 9 0.000000121 -0.000000146 -0.000000627 4 8 -0.000000230 0.000001420 0.000000629 5 7 -0.000000518 -0.000001822 0.000002945 6 7 0.000000317 0.000000161 -0.000001391 7 7 -0.000000935 -0.000000223 0.000004098 8 7 -0.000001058 -0.000002207 0.000005060 9 7 -0.000000378 0.000005100 0.000000479 10 6 -0.000000036 -0.000000309 0.000000002 11 6 0.000000487 -0.000000667 -0.000001864 12 6 -0.000000223 -0.000001822 0.000001334 13 6 0.000000017 -0.000000295 -0.000000149 14 6 0.000000666 0.000001013 -0.000003145 15 6 0.000000454 -0.000001052 -0.000001776 16 6 0.000000284 -0.000001835 -0.000000602 17 6 -0.000000083 0.000001357 0.000000143 18 6 0.000000371 -0.000000608 -0.000001313 19 6 0.000000311 -0.000001847 -0.000000743 20 6 -0.000000069 0.000001438 -0.000000054 21 6 -0.000000647 -0.000003056 0.000003657 22 6 0.000000521 -0.000002476 -0.000001692 23 6 0.000000137 -0.000000184 -0.000000438 24 6 0.000000153 0.000000579 -0.000000969 25 6 -0.000001218 -0.000000622 0.000005228 26 6 0.000000273 -0.000000083 -0.000001012 27 6 0.000000009 0.000002471 -0.000000544 28 6 0.000000112 0.000001070 -0.000000694 29 6 -0.000000136 0.000003627 -0.000000125 30 6 -0.000000113 0.000002918 -0.000000195 31 6 -0.000000399 0.000004092 0.000000231 32 1 0.000000683 -0.000001865 -0.000002450 33 1 -0.000000297 -0.000001661 0.000001667 34 1 0.000000007 -0.000003252 0.000000794 35 1 0.000000493 0.000002241 -0.000002648 36 1 0.000000679 0.000001325 -0.000003263 37 1 0.000001006 0.000000727 -0.000004507 38 1 -0.000000523 0.000001430 0.000001917 39 1 -0.000000254 0.000002595 0.000000432 40 1 0.000000430 -0.000003100 -0.000001090 41 1 -0.000000204 0.000002703 0.000000172 42 1 -0.000000483 -0.000004353 0.000003133 43 1 0.000000590 -0.000003408 -0.000001676 44 1 -0.000001482 0.000000378 0.000006298 45 1 0.000000397 -0.000001538 -0.000001320 46 1 -0.000000063 0.000002980 -0.000000495 47 1 0.000000102 0.000000517 -0.000000675 48 1 -0.000000342 0.000005061 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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 19 20 80 DE= -4.55D-12 DEPred=-3.27D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00252 0.00345 0.00372 0.00641 Eigenvalues --- 0.00788 0.00992 0.01379 0.01506 0.01591 Eigenvalues --- 0.01731 0.01869 0.01952 0.02105 0.02123 Eigenvalues --- 0.02180 0.02187 0.02194 0.02225 0.02235 Eigenvalues --- 0.02237 0.02246 0.02259 0.02284 0.02288 Eigenvalues --- 0.02299 0.02317 0.02322 0.02334 0.02488 Eigenvalues --- 0.02528 0.02543 0.02837 0.03209 0.04039 Eigenvalues --- 0.04940 0.04977 0.05189 0.05548 0.05672 Eigenvalues --- 0.05754 0.05889 0.05969 0.06341 0.06551 Eigenvalues --- 0.07707 0.08189 0.08542 0.09312 0.12381 Eigenvalues --- 0.15048 0.15310 0.15566 0.15897 0.15995 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16034 0.16067 0.16102 0.16769 0.17307 Eigenvalues --- 0.17884 0.19692 0.20347 0.21985 0.22072 Eigenvalues --- 0.22591 0.23018 0.23163 0.23930 0.24043 Eigenvalues --- 0.24258 0.24554 0.24742 0.25003 0.25058 Eigenvalues --- 0.25201 0.25885 0.26592 0.27109 0.27924 Eigenvalues --- 0.28857 0.29462 0.30037 0.30719 0.31783 Eigenvalues --- 0.33311 0.34140 0.34230 0.34899 0.34976 Eigenvalues --- 0.35064 0.35103 0.35393 0.35617 0.35795 Eigenvalues --- 0.35939 0.35946 0.35983 0.36038 0.36079 Eigenvalues --- 0.36173 0.36388 0.36536 0.36642 0.36935 Eigenvalues --- 0.37463 0.41479 0.42437 0.43031 0.43338 Eigenvalues --- 0.43701 0.44650 0.46029 0.46339 0.47075 Eigenvalues --- 0.47275 0.47507 0.48145 0.48358 0.48372 Eigenvalues --- 0.48687 0.50021 0.50546 0.51234 0.52913 Eigenvalues --- 0.53490 0.53968 0.56140 0.57279 0.60952 Eigenvalues --- 0.64346 0.66176 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.48863544D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79659 0.20341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 -0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A11 1.92962 0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 -0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 0.00000 2.11083 A29 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 -0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 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0.00000 1.92622 A55 2.14123 0.00000 -0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 -0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 0.00000 2.10772 A59 2.25120 0.00000 -0.00000 0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 -0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 -0.00000 0.00000 -0.00000 2.10871 A73 2.07321 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0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.070797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568456 2.601298 2 9 0 -3.556836 -0.948626 1.732523 3 9 0 -6.924169 -0.956233 -1.508436 4 8 0 -0.782461 0.317862 -1.213063 5 7 0 -2.185512 1.986129 0.811768 6 7 0 1.563810 -1.043261 0.235930 7 7 0 -1.977164 2.728113 -0.296803 8 7 0 -3.799979 3.456474 0.806321 9 7 0 8.661248 0.770482 -1.745183 10 6 0 -1.503146 -0.183678 -0.114879 11 6 0 -0.863790 -1.545507 0.272738 12 6 0 -1.377438 0.813515 1.056463 13 6 0 -2.968398 -0.395095 -0.486709 14 6 0 -0.773885 -2.473142 -0.935631 15 6 0 0.492090 -1.363913 0.888205 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407402 -0.218022 -1.795944 18 6 0 2.656645 -0.934458 1.064374 19 6 0 -5.260753 -0.965000 0.137146 20 6 0 -4.734533 -0.403550 -2.158104 21 6 0 -3.281055 2.423676 1.445407 22 6 0 2.397082 -1.182596 2.384954 23 6 0 -5.637962 -0.774183 -1.179999 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970372 3.596937 -0.251961 26 6 0 5.120803 -0.537402 1.252840 27 6 0 4.031231 -0.254639 -0.876971 28 6 0 6.331904 -0.191545 0.686074 29 6 0 5.237729 0.091878 -1.455180 30 6 0 6.396810 0.125704 -0.674841 31 6 0 7.646042 0.481600 -1.265311 32 1 0 -1.518437 -1.986326 1.025283 33 1 0 -0.334412 1.113623 1.139825 34 1 0 -1.701169 0.378220 1.996733 35 1 0 -0.098827 -2.050055 -1.675082 36 1 0 -1.754765 -2.608264 -1.388276 37 1 0 -0.394645 -3.447283 -0.632347 38 1 0 -1.022493 1.255014 -1.303301 39 1 0 -2.679150 0.066372 -2.540515 40 1 0 -5.972093 -1.251205 0.896128 41 1 0 -5.068066 -0.265310 -3.175530 42 1 0 -3.649181 1.970923 2.350777 43 1 0 3.071654 -1.160834 3.223308 44 1 0 -3.091758 4.355834 -1.006504 45 1 0 5.088273 -0.786936 2.303822 46 1 0 3.129387 -0.282495 -1.469861 47 1 0 7.228768 -0.167819 1.287730 48 1 0 5.289331 0.337108 -2.506080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521009 4.240003 6.279422 0.000000 5 N 4.941982 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665805 3.075260 4.854504 7 N 5.853854 4.486863 6.286121 2.841857 1.350139 8 N 7.008941 4.507979 5.881381 4.799397 2.183677 9 N 9.329282 12.819179 15.682564 9.469512 11.210174 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384610 3.809194 12 C 3.544494 2.883050 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289310 16 C 5.209068 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249317 9.920273 4.310739 5.660400 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585653 21 C 5.786128 3.395719 5.781111 4.212468 1.339089 22 C 1.710648 5.994126 10.104229 5.030565 5.789292 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622819 11.064993 5.108619 6.659112 25 C 6.973059 4.994423 6.159757 4.057463 2.083801 26 C 4.693866 8.700611 12.364523 6.454509 7.742416 27 C 4.962487 8.054182 10.995990 4.859254 6.820614 28 C 6.064791 9.972733 13.458235 7.381084 8.792294 29 C 6.276921 9.412145 12.207094 6.029294 7.989478 30 C 6.749111 10.296828 13.390816 7.201982 8.906596 31 C 8.172086 11.684906 14.643002 8.430255 10.160577 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239408 3.871457 7.397465 2.523898 2.072549 34 H 3.183856 2.296482 6.430140 3.339230 2.055263 35 H 4.385290 4.978227 6.914442 2.507558 5.179716 36 H 4.821290 3.967523 5.428295 3.088412 5.112161 37 H 3.909525 4.672831 7.043263 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894476 40 H 6.937038 2.573825 2.602957 5.817468 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410790 42 H 5.647607 2.985721 5.846992 4.863296 2.123937 43 H 2.442976 6.797378 11.061091 6.059878 6.584581 44 H 7.926617 5.987977 6.569427 4.656257 3.121360 45 H 4.423412 8.665474 12.603997 6.932141 7.926164 46 H 4.890311 7.443425 10.076180 3.965971 6.212941 47 H 6.762500 10.822973 14.448037 8.406523 9.669266 48 H 7.097244 9.893105 12.322240 6.207972 8.342701 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588682 10.913566 13.000265 0.000000 10 C 3.204398 2.955726 4.401677 10.338434 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573769 2.420059 3.593955 10.422393 1.543450 13 C 4.635001 3.282230 4.147052 11.755466 1.526406 14 C 2.980258 5.376712 6.881278 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503996 4.073996 4.243761 12.872224 2.558087 17 C 5.433459 3.601765 4.519715 12.109171 2.540344 18 C 1.375662 6.061304 7.812481 6.845121 4.388413 19 C 6.825726 4.960781 4.704369 14.155464 3.846243 20 C 6.768290 4.568899 4.955905 13.453468 3.829487 21 C 6.079079 2.197296 1.320752 12.471228 3.520475 22 C 2.309125 6.451316 7.900419 7.753214 4.739069 23 C 7.344575 5.142719 5.022162 14.393499 4.310438 24 C 2.447950 6.832027 8.743929 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062883 4.057659 26 C 3.733926 7.965307 9.784211 4.820108 6.772923 27 C 2.819334 6.733068 8.828006 4.820966 5.587052 28 C 4.864439 8.861775 10.769287 3.501764 7.875887 29 C 4.200723 7.768285 9.905305 3.502154 6.878353 30 C 5.055084 8.777179 10.828776 2.586319 7.925817 31 C 6.447672 9.929295 12.006370 1.159471 9.245200 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012045 2.714610 4.196467 9.453196 2.150165 34 H 3.972546 3.295220 3.911232 11.024313 2.194048 35 H 2.725796 5.315890 7.083625 9.203220 2.808862 36 H 4.012508 5.451394 6.766107 10.956123 2.750176 37 H 3.220058 6.383766 7.831215 10.051724 3.485350 38 H 3.786854 2.023475 4.124482 9.705920 1.926969 39 H 5.190630 3.551323 4.893911 11.390037 2.707253 40 H 7.567624 5.763464 5.185401 15.006612 4.704597 41 H 7.498337 5.177000 5.595969 13.842428 4.699245 42 H 6.382253 3.221592 2.148243 13.029374 3.915001 43 H 3.348409 7.280497 8.624425 7.723953 5.746922 44 H 7.236586 2.096538 2.144005 12.309896 4.891406 45 H 4.094352 8.308984 9.962433 5.620155 7.047045 46 H 2.437113 6.042903 8.196158 5.637911 4.827639 47 H 5.827901 9.779894 11.618972 3.482953 8.843861 48 H 4.827375 7.962396 10.164546 3.483763 7.219889 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649801 1.392184 3.572270 4.870704 18 C 3.659717 4.396509 5.859853 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471727 6.136365 4.769363 2.429430 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918914 5.538018 6.991658 5.288684 3.573655 25 C 5.581911 3.463648 3.998929 6.491365 6.156188 26 C 6.147539 6.640081 8.275352 6.579047 4.716044 27 C 5.191282 5.842330 7.011907 5.292858 4.107537 28 C 7.333626 7.783398 9.376164 7.637268 5.959760 29 C 6.549448 7.112633 8.277415 6.556582 5.489251 30 C 7.510470 7.994337 9.381564 7.631572 6.287113 31 C 8.882117 9.323303 10.679004 8.929410 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756705 6.230370 5.514559 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334650 6.776634 8.535253 6.906682 4.843736 46 H 4.536223 5.281574 6.177560 4.507757 3.699362 47 H 8.271501 8.665061 10.352897 8.619763 6.853692 48 H 7.009063 7.573934 8.532529 6.864867 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742949 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183406 6.832169 4.136892 4.805320 22 C 6.630137 7.218195 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885410 7.713645 1.466523 9.229003 9.082047 25 C 4.524882 4.138695 7.343678 5.119426 4.769649 26 C 9.089188 9.062415 2.503048 10.450087 10.429770 27 C 8.086087 7.495273 2.473957 9.374114 8.860141 28 C 10.280438 10.050631 3.768628 11.631390 11.428050 29 C 9.401574 8.657393 3.750135 10.671018 10.009274 30 C 10.425303 9.874087 4.258832 11.736598 11.242196 31 C 11.767853 11.088266 5.685660 13.063111 12.444243 32 H 2.762135 3.828108 4.305725 3.979550 4.793997 33 H 4.117596 4.453682 3.625845 5.440117 5.704315 34 H 2.948120 4.201325 4.645746 4.234730 5.203377 35 H 4.561428 3.783863 4.042500 5.577364 4.943081 36 H 3.386637 2.934393 5.317674 4.161631 3.785817 37 H 4.563283 4.567143 4.301572 5.516598 5.516056 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695235 7.061126 4.014595 5.210194 43 H 7.542372 8.249845 2.210084 8.887730 9.511552 44 H 5.392708 4.652204 8.082070 5.858648 5.164943 45 H 9.207314 9.450304 2.733278 10.574901 10.795522 46 H 7.330119 6.545235 2.659114 8.569873 7.894908 47 H 11.206158 11.074280 4.641329 12.567715 12.451904 48 H 9.742645 8.743318 4.614765 10.953830 10.057211 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889505 2.532270 9.736538 0.000000 25 C 2.086654 7.655509 5.204227 8.115831 0.000000 26 C 8.910460 3.019374 11.032942 1.398951 9.210011 27 C 8.126275 3.764532 9.687882 1.398626 8.015468 28 C 9.991244 4.399000 12.128453 2.417414 10.087856 29 C 9.296256 4.943702 10.913590 2.418030 9.005893 30 C 10.170408 5.203059 12.078937 2.792512 9.998620 31 C 11.424583 6.606479 13.343501 4.219359 11.110376 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779421 6.088763 4.654234 3.879717 34 H 2.642705 4.402558 5.188256 5.930554 4.126456 35 H 6.314926 4.844165 5.705696 4.822753 6.493040 36 H 5.973252 5.788577 4.299587 6.342467 6.424441 37 H 6.864152 4.693256 5.910817 5.330213 7.510001 38 H 3.744631 5.589155 5.043352 5.593854 3.222445 39 H 4.669769 7.182499 3.363347 7.317102 4.217485 40 H 4.587825 8.500846 2.156269 9.957267 5.816607 41 H 5.637119 9.353546 2.136792 9.739871 5.278687 42 H 1.077124 6.819321 4.894613 8.231683 3.143079 43 H 7.507767 1.076271 9.767088 2.938355 8.439192 44 H 3.127448 8.503149 5.729776 8.726129 1.077030 45 H 9.005030 2.721331 11.277823 2.156389 9.523242 46 H 7.544264 4.025674 8.785908 2.139168 7.330780 47 H 10.825760 5.057555 13.115262 3.397043 10.980277 48 H 9.665378 5.881906 11.063416 3.397907 9.161344 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700704 4.999845 6.808019 6.231113 7.041189 34 H 6.923225 6.443531 8.159210 7.755385 8.531022 35 H 6.172956 4.573607 7.098128 5.754569 6.922984 36 H 7.650974 6.267276 8.691242 7.496014 8.627384 37 H 6.514715 5.462710 7.588447 6.702713 7.674106 38 H 6.891060 5.291592 7.754825 6.369171 7.531027 39 H 8.694444 6.920957 9.574784 7.990969 9.265922 40 H 11.121560 10.208013 12.351329 11.532243 12.544066 41 H 11.112946 9.385132 12.036476 10.454502 11.740942 42 H 9.187480 8.623237 10.347442 9.848517 10.652752 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823164 8.485883 10.599475 9.368190 10.394081 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358934 3.320350 0.000000 34 H 9.900604 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503582 4.718171 4.514448 1.770872 37 H 8.971589 2.478920 4.893474 4.822193 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411923 4.275014 4.487697 4.651915 3.447652 40 H 13.897051 4.515765 6.118435 4.701824 6.461001 41 H 12.878484 5.762690 6.552193 6.205033 5.489080 42 H 11.953084 4.685811 3.631675 2.541024 6.706774 43 H 6.615914 5.155743 4.595143 5.162655 5.902278 44 H 11.418275 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835337 5.862809 6.895536 6.658315 46 H 4.585395 5.543560 4.556041 5.982314 3.686157 47 H 2.667186 8.938090 7.672396 8.974665 8.124944 48 H 2.667297 8.013400 6.747005 8.315293 5.951584 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604980 2.384970 0.000000 40 H 4.984572 6.186026 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337884 4.230134 43 H 6.830525 5.666494 6.564187 8.234041 9.338805 44 H 7.101546 8.264566 3.739656 4.574158 6.584469 45 H 7.985988 6.764683 7.383926 9.193944 11.159249 46 H 5.410250 4.810002 4.430552 5.916681 9.453742 47 H 9.686106 8.518099 8.764771 10.624365 13.251030 48 H 7.716475 7.080966 6.490636 7.973153 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392407 7.465844 0.000000 44 H 5.474070 4.155702 9.290456 0.000000 45 H 11.551910 9.162483 2.247667 10.213680 0.000000 46 H 8.373043 8.100873 4.775002 7.773766 4.281633 47 H 13.082137 11.137058 4.691923 11.499573 2.448973 48 H 10.396477 10.303174 6.323591 9.414963 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653917952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255723098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003281 -0.000002061 2 9 0.000000403 -0.000003469 -0.000000856 3 9 0.000000170 -0.000000139 -0.000000600 4 8 -0.000000232 0.000001374 0.000000643 5 7 -0.000000539 -0.000001743 0.000002963 6 7 0.000000301 0.000000167 -0.000001449 7 7 -0.000001004 -0.000000329 0.000003919 8 7 -0.000001116 -0.000002357 0.000005037 9 7 -0.000000376 0.000005102 0.000000477 10 6 0.000000059 -0.000000326 -0.000000016 11 6 0.000000472 -0.000000599 -0.000001898 12 6 -0.000000225 -0.000001853 0.000001353 13 6 0.000000047 -0.000000281 -0.000000161 14 6 0.000000679 0.000001000 -0.000003171 15 6 0.000000456 -0.000001081 -0.000001731 16 6 0.000000234 -0.000001857 -0.000000591 17 6 -0.000000120 0.000001355 0.000000094 18 6 0.000000352 -0.000000592 -0.000001285 19 6 0.000000287 -0.000001844 -0.000000764 20 6 -0.000000077 0.000001424 -0.000000025 21 6 -0.000000669 -0.000002986 0.000003768 22 6 0.000000523 -0.000002514 -0.000001659 23 6 0.000000097 -0.000000175 -0.000000490 24 6 0.000000184 0.000000594 -0.000000959 25 6 -0.000001071 -0.000000508 0.000005356 26 6 0.000000280 -0.000000082 -0.000000994 27 6 -0.000000002 0.000002459 -0.000000579 28 6 0.000000085 0.000001101 -0.000000727 29 6 -0.000000095 0.000003604 -0.000000102 30 6 -0.000000046 0.000002951 -0.000000224 31 6 -0.000000472 0.000004059 0.000000269 32 1 0.000000672 -0.000001872 -0.000002430 33 1 -0.000000295 -0.000001648 0.000001672 34 1 0.000000015 -0.000003252 0.000000774 35 1 0.000000483 0.000002238 -0.000002633 36 1 0.000000683 0.000001326 -0.000003260 37 1 0.000001005 0.000000728 -0.000004508 38 1 -0.000000524 0.000001447 0.000001925 39 1 -0.000000254 0.000002592 0.000000443 40 1 0.000000432 -0.000003099 -0.000001089 41 1 -0.000000198 0.000002704 0.000000178 42 1 -0.000000464 -0.000004339 0.000003099 43 1 0.000000593 -0.000003403 -0.000001684 44 1 -0.000001489 0.000000383 0.000006279 45 1 0.000000387 -0.000001513 -0.000001322 46 1 -0.000000069 0.000002956 -0.000000501 47 1 0.000000101 0.000000539 -0.000000659 48 1 -0.000000349 0.000005040 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000028 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 19 20 81 DE= 1.59D-11 DEPred=-2.07D-12 R=-7.69D+00 Trust test=-7.69D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00129 0.00248 0.00350 0.00358 0.00636 Eigenvalues --- 0.00791 0.00989 0.01386 0.01504 0.01591 Eigenvalues --- 0.01724 0.01869 0.01953 0.02105 0.02123 Eigenvalues --- 0.02180 0.02187 0.02196 0.02224 0.02236 Eigenvalues --- 0.02237 0.02246 0.02259 0.02284 0.02290 Eigenvalues --- 0.02299 0.02316 0.02322 0.02334 0.02493 Eigenvalues --- 0.02531 0.02541 0.02840 0.03213 0.04055 Eigenvalues --- 0.04934 0.04979 0.05193 0.05542 0.05673 Eigenvalues --- 0.05753 0.05849 0.05966 0.06297 0.06583 Eigenvalues --- 0.07728 0.08205 0.08522 0.09305 0.12280 Eigenvalues --- 0.15104 0.15313 0.15554 0.15883 0.15994 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16033 0.16066 0.16104 0.16707 0.17314 Eigenvalues --- 0.17888 0.19715 0.20333 0.21951 0.22070 Eigenvalues --- 0.22601 0.23099 0.23151 0.23990 0.24041 Eigenvalues --- 0.24236 0.24565 0.24742 0.25002 0.25051 Eigenvalues --- 0.25205 0.25888 0.26625 0.27147 0.27998 Eigenvalues --- 0.28866 0.29439 0.30065 0.30654 0.31908 Eigenvalues --- 0.33297 0.34107 0.34243 0.34874 0.34976 Eigenvalues --- 0.35062 0.35099 0.35387 0.35620 0.35789 Eigenvalues --- 0.35939 0.35945 0.35973 0.36037 0.36076 Eigenvalues --- 0.36166 0.36391 0.36539 0.36640 0.36895 Eigenvalues --- 0.37353 0.41514 0.42461 0.43028 0.43328 Eigenvalues --- 0.43689 0.44642 0.46044 0.46331 0.47041 Eigenvalues --- 0.47260 0.47521 0.48150 0.48358 0.48374 Eigenvalues --- 0.48683 0.49982 0.50535 0.50970 0.52995 Eigenvalues --- 0.53486 0.53978 0.56066 0.57304 0.61134 Eigenvalues --- 0.64558 0.66152 1.28149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.56408179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29151151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 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0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.123168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568456 2.601287 2 9 0 -3.556833 -0.948642 1.732518 3 9 0 -6.924173 -0.956224 -1.508434 4 8 0 -0.782465 0.317874 -1.213062 5 7 0 -2.185516 1.986124 0.811782 6 7 0 1.563812 -1.043262 0.235921 7 7 0 -1.977171 2.728114 -0.296784 8 7 0 -3.799985 3.456466 0.806349 9 7 0 8.661261 0.770460 -1.745177 10 6 0 -1.503148 -0.183675 -0.114881 11 6 0 -0.863789 -1.545506 0.272724 12 6 0 -1.377439 0.813509 1.056468 13 6 0 -2.968400 -0.395091 -0.486710 14 6 0 -0.773883 -2.473131 -0.935652 15 6 0 0.492090 -1.363914 0.888193 16 6 0 -3.929419 -0.769893 0.444905 17 6 0 -3.407407 -0.218007 -1.795943 18 6 0 2.656645 -0.934456 1.064367 19 6 0 -5.260753 -0.965005 0.137144 20 6 0 -4.734538 -0.403533 -2.158102 21 6 0 -3.281058 2.423665 1.445427 22 6 0 2.397078 -1.182594 2.384947 23 6 0 -5.637965 -0.774176 -1.179998 24 6 0 3.953442 -0.572927 0.482730 25 6 0 -2.970380 3.596938 -0.251933 26 6 0 5.120791 -0.537333 1.252855 27 6 0 4.031251 -0.254710 -0.876990 28 6 0 6.331894 -0.191482 0.686091 29 6 0 5.237751 0.091800 -1.455197 30 6 0 6.396818 0.125693 -0.674840 31 6 0 7.646052 0.481583 -1.265307 32 1 0 -1.518435 -1.986333 1.025266 33 1 0 -0.334414 1.113619 1.139829 34 1 0 -1.701167 0.378207 1.996735 35 1 0 -0.098826 -2.050037 -1.675100 36 1 0 -1.754763 -2.608252 -1.388297 37 1 0 -0.394640 -3.447275 -0.632376 38 1 0 -1.022496 1.255027 -1.303292 39 1 0 -2.679157 0.066395 -2.540513 40 1 0 -5.972091 -1.251217 0.896126 41 1 0 -5.068074 -0.265285 -3.175526 42 1 0 -3.649180 1.970906 2.350795 43 1 0 3.071648 -1.160836 3.223302 44 1 0 -3.091768 4.355840 -1.006471 45 1 0 5.088248 -0.786806 2.303852 46 1 0 3.129418 -0.282617 -1.469895 47 1 0 7.228746 -0.167702 1.287762 48 1 0 5.289366 0.336973 -2.506110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941969 3.367658 6.041166 2.975165 0.000000 6 N 2.557707 5.335706 8.665808 3.075265 4.854508 7 N 5.853842 4.486863 6.286118 2.841856 1.350139 8 N 7.008927 4.507981 5.881378 4.799397 2.183677 9 N 9.329282 12.819185 15.682577 9.469527 11.210194 10 C 3.787828 2.866301 5.650339 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544482 2.883051 6.362149 2.398002 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145842 6.360436 2.804771 4.993115 15 C 1.743645 4.156815 7.804549 2.977948 4.289309 16 C 5.209060 1.352301 3.580335 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249314 9.920274 4.310741 5.660398 19 C 6.519251 2.334272 2.339866 4.850144 4.315250 20 C 7.350509 4.101348 2.349901 4.127035 4.585651 21 C 5.786113 3.395722 5.781110 4.212468 1.339089 22 C 1.710648 5.994118 10.104225 5.030563 5.789282 23 C 7.460990 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622818 11.064996 5.108625 6.659115 25 C 6.973046 4.994425 6.159754 4.057463 2.083800 26 C 4.693866 8.700598 12.364519 6.454499 7.742383 27 C 4.962489 8.054197 10.996006 4.859285 6.820665 28 C 6.064791 9.972724 13.458235 7.381079 8.792271 29 C 6.276923 9.412160 12.207112 6.029323 7.989528 30 C 6.749112 10.296831 13.390826 7.201994 8.906610 31 C 8.172087 11.684911 14.643014 8.430268 10.160594 32 H 2.789242 2.394174 6.058280 3.295624 4.033731 33 H 3.239397 3.871458 7.397464 2.523897 2.072549 34 H 3.183841 2.296484 6.430141 3.339229 2.055263 35 H 4.385294 4.978227 6.914446 2.507557 5.179715 36 H 4.821293 3.967524 5.428299 3.088411 5.112161 37 H 3.909533 4.672831 7.043266 3.829354 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937031 2.573825 2.602958 5.817469 4.982534 41 H 8.298025 5.180707 2.588763 4.749504 5.410786 42 H 5.647592 2.985726 5.846993 4.863296 2.123937 43 H 2.442975 6.797369 11.061086 6.059876 6.584570 44 H 7.926605 5.987978 6.569423 4.656257 3.121360 45 H 4.423411 8.665451 12.603986 6.932118 7.926099 46 H 4.890314 7.443452 10.076205 3.966028 6.213031 47 H 6.762498 10.822957 14.448031 8.406510 9.669222 48 H 7.097246 9.893129 12.322266 6.208016 8.342779 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588684 10.913592 13.000291 0.000000 10 C 3.204402 2.955724 4.401677 10.338445 0.000000 11 C 2.479284 4.452841 5.824580 10.008107 1.553577 12 C 3.573772 2.420058 3.593955 10.422407 1.543450 13 C 4.635004 3.282227 4.147051 11.755478 1.526406 14 C 2.980256 5.376710 6.881278 10.009903 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503998 4.073995 4.243762 12.872233 2.558086 17 C 5.433464 3.601761 4.519712 12.109186 2.540345 18 C 1.375662 6.061304 7.812479 6.845122 4.388413 19 C 6.825728 4.960779 4.704369 14.155474 3.846243 20 C 6.768294 4.568894 4.955901 13.453483 3.829487 21 C 6.079082 2.197296 1.320752 12.471248 3.520476 22 C 2.309125 6.451308 7.900408 7.753214 4.739065 23 C 7.344578 5.142715 5.022159 14.393512 4.310438 24 C 2.447950 6.832033 8.743933 5.378830 5.503001 25 C 6.506024 1.320352 1.352012 12.062911 4.057659 26 C 3.733928 7.965274 9.784173 4.820108 6.772912 27 C 2.819333 6.733128 8.828064 4.820967 5.587076 28 C 4.864441 8.861752 10.769260 3.501763 7.875881 29 C 4.200723 7.768345 9.905364 3.502154 6.878376 30 C 5.055085 8.777198 10.828793 2.586319 7.925826 31 C 6.447673 9.929318 12.006392 1.159471 9.245210 32 H 3.318538 4.917750 5.905714 10.904196 2.133013 33 H 3.012049 2.714610 4.196466 9.453210 2.150165 34 H 3.972546 3.295220 3.911232 11.024322 2.194049 35 H 2.725795 5.315888 7.083625 9.203219 2.808862 36 H 4.012508 5.451392 6.766108 10.956122 2.750176 37 H 3.220055 6.383765 7.831216 10.051714 3.485351 38 H 3.786858 2.023474 4.124483 9.705938 1.926969 39 H 5.190636 3.551317 4.893907 11.390055 2.707253 40 H 7.567625 5.763462 5.185402 15.006620 4.704597 41 H 7.498342 5.176995 5.595964 13.842446 4.699245 42 H 6.382255 3.221592 2.148243 13.029391 3.915002 43 H 3.348409 7.280489 8.624412 7.723953 5.746918 44 H 7.236592 2.096538 2.144005 12.309928 4.891405 45 H 4.094357 8.308918 9.962357 5.620154 7.047023 46 H 2.437111 6.043008 8.196258 5.637911 4.827682 47 H 5.827904 9.779849 11.618918 3.482953 8.843847 48 H 4.827373 7.962489 10.164640 3.483764 7.219923 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483203 17 C 3.537178 3.649800 1.392184 3.572273 4.870705 18 C 3.659718 4.396507 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815359 20 C 4.711233 4.804661 2.431639 4.632970 6.125348 21 C 4.792989 2.523421 3.431660 5.994504 5.375213 22 C 3.902107 4.471718 6.136361 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496367 24 C 4.918915 5.538020 6.991661 5.288685 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156188 26 C 6.147542 6.640055 8.275344 6.579062 4.716046 27 C 5.191282 5.842369 7.011928 5.292839 4.107537 28 C 7.333629 7.783380 9.376160 7.637280 5.959761 29 C 6.549449 7.112669 8.277436 6.556565 5.489251 30 C 7.510473 7.994347 9.381573 7.631570 6.287115 31 C 8.882119 9.323315 10.679015 8.929407 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893332 4.193911 3.012346 35 H 2.152612 4.158871 3.519314 1.086965 2.718532 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754482 3.735697 39 H 3.715924 3.897553 2.124791 3.557364 4.884528 40 H 5.154608 5.039805 3.415750 5.645339 6.465168 41 H 5.586180 5.717898 3.413973 5.322753 6.973968 42 H 4.943879 2.859311 3.756706 6.230373 5.514558 43 H 4.933715 5.328000 7.129708 5.814390 3.485412 44 H 6.436312 4.443281 4.780869 7.211966 7.010662 45 H 6.334655 6.776583 8.535235 6.906711 4.843739 46 H 4.536222 5.281643 6.177595 4.507718 3.699362 47 H 8.271504 8.665027 10.352886 8.619783 6.853694 48 H 7.009063 7.573990 8.532560 6.864839 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742952 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408846 4.183404 6.832166 4.136892 4.805318 22 C 6.630132 7.218193 1.368531 7.983879 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885412 7.713651 1.466523 9.229005 9.082053 25 C 4.524882 4.138691 7.343677 5.119425 4.769645 26 C 9.089179 9.062411 2.503049 10.450080 10.429767 27 C 8.086104 7.495295 2.473957 9.374130 8.860161 28 C 10.280432 10.050631 3.768629 11.631386 11.428050 29 C 9.401591 8.657416 3.750136 10.671034 10.009295 30 C 10.425309 9.874098 4.258833 11.736605 11.242208 31 C 11.767861 11.088280 5.685661 13.063120 12.444257 32 H 2.762134 3.828108 4.305725 3.979549 4.793997 33 H 4.117597 4.453680 3.625842 5.440117 5.704314 34 H 2.948122 4.201326 4.645741 4.234731 5.203377 35 H 4.561429 3.783866 4.042502 5.577366 4.943085 36 H 3.386639 2.934396 5.317676 4.161634 3.785822 37 H 4.563284 4.567146 4.301574 5.516600 5.516060 38 H 3.950531 2.846108 4.892415 4.996620 4.154609 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350065 4.695235 7.061123 4.014597 5.210194 43 H 7.542365 8.249843 2.210084 8.887723 9.511549 44 H 5.392707 4.652200 8.082070 5.858646 5.164937 45 H 9.207295 9.450291 2.733279 10.574885 10.795511 46 H 7.330148 6.545270 2.659115 8.569900 7.894938 47 H 11.206146 11.074273 4.641329 12.567705 12.451898 48 H 9.742671 8.743351 4.614766 10.953855 10.057242 21 22 23 24 25 21 C 0.000000 22 C 6.791836 0.000000 23 C 4.761728 8.799861 0.000000 24 C 7.889508 2.532270 9.736542 0.000000 25 C 2.086654 7.655499 5.204225 8.115837 0.000000 26 C 8.910424 3.019372 11.032937 1.398951 9.209975 27 C 8.126326 3.764534 9.687899 1.398626 8.015530 28 C 9.991217 4.398999 12.128452 2.417414 10.087830 29 C 9.296307 4.943704 10.913609 2.418031 9.005957 30 C 10.170422 5.203060 12.078946 2.792512 9.998639 31 C 11.424600 6.606479 13.343512 4.219360 11.110400 32 H 4.767751 4.222081 4.827322 5.677456 5.908663 33 H 3.239186 3.779412 6.088762 4.654236 3.879716 34 H 2.642706 4.402547 5.188256 5.930554 4.126456 35 H 6.314926 4.844169 5.705700 4.822754 6.493039 36 H 5.973253 5.788579 4.299591 6.342467 6.424440 37 H 6.864153 4.693261 5.910821 5.330211 7.510000 38 H 3.744632 5.589149 5.043354 5.593858 3.222445 39 H 4.669767 7.182498 3.363348 7.317109 4.217481 40 H 4.587826 8.500840 2.156269 9.957267 5.816607 41 H 5.637117 9.353545 2.136792 9.739878 5.278682 42 H 1.077124 6.819309 4.894614 8.231684 3.143079 43 H 7.507754 1.076271 9.767084 2.938355 8.439181 44 H 3.127448 8.503141 5.729772 8.726136 1.077030 45 H 9.004959 2.721327 11.277811 2.156389 9.523168 46 H 7.544353 4.025678 8.785936 2.139168 7.330887 47 H 10.825711 5.057553 13.115255 3.397044 10.980225 48 H 9.665458 5.881909 11.063443 3.397907 9.161445 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116871 8.060037 7.491154 8.366735 33 H 5.700673 4.999891 6.807997 6.231155 7.041200 34 H 6.923199 6.443562 8.159191 7.755414 8.531028 35 H 6.172973 4.573588 7.098141 5.754553 6.922984 36 H 7.650989 6.267260 8.691253 7.496000 8.627383 37 H 6.514740 5.462675 7.588465 6.702680 7.674099 38 H 6.891039 5.291635 7.754811 6.369213 7.531040 39 H 8.694441 6.920981 9.574785 7.990994 9.265936 40 H 11.121552 10.208027 12.351324 11.532258 12.544071 41 H 11.112945 9.385153 12.036478 10.454524 11.740956 42 H 9.187444 8.623282 10.347415 9.848562 10.652763 43 H 2.910396 4.307470 4.243381 5.305605 5.282747 44 H 9.823127 8.485949 10.599449 9.368260 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358946 3.320351 0.000000 34 H 9.900611 2.562849 1.772888 0.000000 35 H 8.158441 3.051447 4.241231 4.684681 0.000000 36 H 9.896339 2.503582 4.718171 4.514450 1.770872 37 H 8.971581 2.478920 4.893473 4.822193 1.768347 38 H 8.703068 4.021760 2.542104 3.481319 3.451790 39 H 10.411939 4.275014 4.487696 4.651915 3.447656 40 H 13.897057 4.515764 6.118435 4.701825 6.461003 41 H 12.878499 5.762690 6.552191 6.205033 5.489084 42 H 11.953098 4.685813 3.631675 2.541024 6.706775 43 H 6.615914 5.155742 4.595135 5.162643 5.902281 44 H 11.418303 6.842988 4.766719 5.174416 7.102114 45 H 4.570565 6.835343 5.862748 6.895486 6.658344 46 H 4.585395 5.543556 4.556123 5.982371 3.686114 47 H 2.667186 8.938093 7.672356 8.974631 8.124965 48 H 2.667297 8.013397 6.747069 8.315339 5.951555 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055461 4.604984 2.384971 0.000000 40 H 4.984575 6.186028 5.968013 4.938623 0.000000 41 H 4.434153 6.199488 4.709916 2.494029 4.285751 42 H 6.207924 6.989136 4.556786 5.337884 4.230137 43 H 6.830527 5.666499 6.564180 8.234040 9.338797 44 H 7.101545 8.264565 3.739656 4.574152 6.584468 45 H 7.986014 6.764731 7.383885 9.193932 11.159232 46 H 5.410218 4.809935 4.430632 5.916719 9.453766 47 H 9.686125 8.518131 8.764743 10.624360 13.251018 48 H 7.716450 7.080913 6.490701 7.973189 11.870887 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465830 0.000000 44 H 5.474064 4.155701 9.290447 0.000000 45 H 11.551902 9.162414 2.247657 10.213604 0.000000 46 H 8.373073 8.100952 4.775008 7.773879 4.281633 47 H 13.082135 11.137009 4.691918 11.499520 2.448972 48 H 10.396509 10.303246 6.323596 9.415074 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652422633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254227758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003339 -0.000002109 2 9 0.000000400 -0.000003465 -0.000000884 3 9 0.000000158 -0.000000142 -0.000000593 4 8 -0.000000175 0.000001325 0.000000577 5 7 -0.000000574 -0.000001809 0.000002913 6 7 0.000000357 0.000000144 -0.000001487 7 7 -0.000000919 -0.000000124 0.000004181 8 7 -0.000000997 -0.000002118 0.000005115 9 7 -0.000000410 0.000005140 0.000000468 10 6 0.000000114 -0.000000290 -0.000000012 11 6 0.000000491 -0.000000640 -0.000001892 12 6 -0.000000213 -0.000001791 0.000001394 13 6 0.000000073 -0.000000301 -0.000000236 14 6 0.000000663 0.000001000 -0.000003174 15 6 0.000000377 -0.000000991 -0.000001630 16 6 0.000000216 -0.000001878 -0.000000505 17 6 -0.000000107 0.000001343 0.000000097 18 6 0.000000331 -0.000000649 -0.000001294 19 6 0.000000298 -0.000001839 -0.000000738 20 6 -0.000000092 0.000001417 -0.000000018 21 6 -0.000000653 -0.000003086 0.000003712 22 6 0.000000550 -0.000002413 -0.000001654 23 6 0.000000119 -0.000000168 -0.000000564 24 6 0.000000236 0.000000576 -0.000000923 25 6 -0.000001301 -0.000000691 0.000005125 26 6 0.000000227 -0.000000103 -0.000000986 27 6 -0.000000036 0.000002469 -0.000000564 28 6 0.000000078 0.000001039 -0.000000591 29 6 -0.000000214 0.000003644 -0.000000182 30 6 -0.000000097 0.000002967 -0.000000202 31 6 -0.000000275 0.000004023 0.000000220 32 1 0.000000662 -0.000001895 -0.000002436 33 1 -0.000000289 -0.000001674 0.000001720 34 1 -0.000000002 -0.000003252 0.000000757 35 1 0.000000480 0.000002239 -0.000002640 36 1 0.000000678 0.000001334 -0.000003263 37 1 0.000000995 0.000000734 -0.000004504 38 1 -0.000000585 0.000001410 0.000001914 39 1 -0.000000257 0.000002607 0.000000458 40 1 0.000000424 -0.000003105 -0.000001081 41 1 -0.000000192 0.000002702 0.000000183 42 1 -0.000000474 -0.000004369 0.000003094 43 1 0.000000595 -0.000003409 -0.000001703 44 1 -0.000001477 0.000000396 0.000006279 45 1 0.000000392 -0.000001540 -0.000001348 46 1 -0.000000047 0.000002990 -0.000000494 47 1 0.000000126 0.000000512 -0.000000665 48 1 -0.000000342 0.000005074 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 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 19 20 82 DE= -1.73D-11 DEPred=-1.12D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00118 0.00251 0.00347 0.00357 0.00640 Eigenvalues --- 0.00793 0.00991 0.01385 0.01513 0.01590 Eigenvalues --- 0.01736 0.01870 0.01954 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02193 0.02225 0.02236 Eigenvalues --- 0.02237 0.02246 0.02259 0.02284 0.02290 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02493 Eigenvalues --- 0.02535 0.02543 0.02834 0.03208 0.04046 Eigenvalues --- 0.04933 0.04970 0.05187 0.05549 0.05672 Eigenvalues --- 0.05754 0.05869 0.05965 0.06338 0.06601 Eigenvalues --- 0.07717 0.08226 0.08536 0.09296 0.12311 Eigenvalues --- 0.15088 0.15310 0.15545 0.15890 0.15993 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16034 0.16068 0.16104 0.16750 0.17318 Eigenvalues --- 0.17868 0.19674 0.20338 0.21973 0.22073 Eigenvalues --- 0.22590 0.23039 0.23169 0.23936 0.24065 Eigenvalues --- 0.24248 0.24574 0.24741 0.25002 0.25054 Eigenvalues --- 0.25197 0.25887 0.26662 0.27141 0.27962 Eigenvalues --- 0.28851 0.29455 0.30045 0.30664 0.31817 Eigenvalues --- 0.33291 0.34142 0.34241 0.34919 0.34976 Eigenvalues --- 0.35061 0.35117 0.35391 0.35643 0.35795 Eigenvalues --- 0.35939 0.35950 0.35983 0.36039 0.36076 Eigenvalues --- 0.36170 0.36391 0.36541 0.36638 0.36924 Eigenvalues --- 0.37380 0.41547 0.42455 0.43028 0.43366 Eigenvalues --- 0.43765 0.44647 0.46004 0.46311 0.47068 Eigenvalues --- 0.47263 0.47513 0.48145 0.48363 0.48379 Eigenvalues --- 0.48680 0.50002 0.50509 0.51137 0.52987 Eigenvalues --- 0.53475 0.53952 0.56098 0.57277 0.61037 Eigenvalues --- 0.64441 0.66150 1.28160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.24201564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18422412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00001 -0.00001 3.13732 D5 -2.88622 -0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 0.00000 0.00000 -0.00000 -0.00000 1.06292 D12 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D13 1.96935 -0.00000 0.00000 -0.00001 -0.00001 1.96934 D14 -2.23856 0.00000 0.00000 -0.00001 -0.00001 -2.23857 D15 -0.17093 0.00000 0.00000 -0.00001 -0.00001 -0.17094 D16 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12655 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 0.00000 0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 0.00000 0.00000 0.13195 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 -0.00000 0.00000 0.00000 0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 0.00000 0.00000 -0.00000 -0.00000 -0.92197 D31 1.23182 0.00000 0.00000 -0.00000 -0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98316 D34 -0.82937 -0.00000 0.00000 -0.00000 -0.00000 -0.82937 D35 1.22028 -0.00000 0.00000 -0.00000 -0.00000 1.22028 D36 1.17289 -0.00000 0.00000 -0.00000 -0.00000 1.17289 D37 -2.95651 -0.00000 0.00000 -0.00000 -0.00000 -2.95651 D38 -0.90686 0.00000 0.00000 -0.00000 -0.00000 -0.90686 D39 1.28825 0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 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0.00000 0.00000 0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06204 0.00000 0.00000 0.00007 0.00007 -3.06197 D90 0.07932 0.00000 0.00000 0.00007 0.00007 0.07939 D91 0.08227 0.00000 0.00000 0.00008 0.00008 0.08235 D92 -3.05955 0.00000 0.00000 0.00008 0.00008 -3.05948 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.562982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568460 2.601300 2 9 0 -3.556834 -0.948621 1.732525 3 9 0 -6.924170 -0.956235 -1.508431 4 8 0 -0.782460 0.317858 -1.213064 5 7 0 -2.185508 1.986132 0.811763 6 7 0 1.563809 -1.043262 0.235932 7 7 0 -1.977157 2.728114 -0.296808 8 7 0 -3.799976 3.456476 0.806311 9 7 0 8.661244 0.770493 -1.745180 10 6 0 -1.503145 -0.183679 -0.114879 11 6 0 -0.863791 -1.545508 0.272740 12 6 0 -1.377435 0.813516 1.056461 13 6 0 -2.968397 -0.395095 -0.486708 14 6 0 -0.773887 -2.473145 -0.935628 15 6 0 0.492089 -1.363915 0.888207 16 6 0 -3.929419 -0.769886 0.444910 17 6 0 -3.407402 -0.218025 -1.795944 18 6 0 2.656644 -0.934460 1.064375 19 6 0 -5.260752 -0.964999 0.137150 20 6 0 -4.734533 -0.403555 -2.158102 21 6 0 -3.281053 2.423678 1.445399 22 6 0 2.397082 -1.182600 2.384955 23 6 0 -5.637962 -0.774185 -1.179996 24 6 0 3.953439 -0.572927 0.482734 25 6 0 -2.970367 3.596938 -0.251969 26 6 0 5.120805 -0.537418 1.252837 27 6 0 4.031226 -0.254621 -0.876966 28 6 0 6.331905 -0.191558 0.686072 29 6 0 5.237724 0.091898 -1.455174 30 6 0 6.396807 0.125709 -0.674840 31 6 0 7.646038 0.481608 -1.265309 32 1 0 -1.518439 -1.986326 1.025286 33 1 0 -0.334409 1.113623 1.139820 34 1 0 -1.701166 0.378225 1.996732 35 1 0 -0.098828 -2.050060 -1.675079 36 1 0 -1.754767 -2.608267 -1.388272 37 1 0 -0.394649 -3.447287 -0.632342 38 1 0 -1.022491 1.255010 -1.303304 39 1 0 -2.679150 0.066366 -2.540515 40 1 0 -5.972092 -1.251202 0.896133 41 1 0 -5.068067 -0.265317 -3.175529 42 1 0 -3.649181 1.970926 2.350769 43 1 0 3.071654 -1.160838 3.223308 44 1 0 -3.091751 4.355833 -1.006514 45 1 0 5.088278 -0.786968 2.303816 46 1 0 3.129380 -0.282466 -1.469853 47 1 0 7.228771 -0.167844 1.287724 48 1 0 5.289322 0.337142 -2.506072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521012 4.240002 6.279423 0.000000 5 N 4.941986 3.367657 6.041170 2.975165 0.000000 6 N 2.557707 5.335704 8.665804 3.075259 4.854502 7 N 5.853858 4.486864 6.286127 2.841858 1.350139 8 N 7.008946 4.507978 5.881380 4.799395 2.183677 9 N 9.329281 12.819174 15.682562 9.469507 11.210163 10 C 3.787836 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344131 2.384610 3.809194 12 C 3.544498 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145842 6.360432 2.804772 4.993115 15 C 1.743645 4.156816 7.804548 2.977948 4.289310 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249315 9.920272 4.310739 5.660399 19 C 6.519257 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585655 21 C 5.786133 3.395718 5.781109 4.212466 1.339089 22 C 1.710648 5.994124 10.104228 5.030567 5.789294 23 C 7.460995 3.583894 1.339904 4.976901 4.848287 24 C 3.971890 7.622816 11.064991 5.108617 6.659108 25 C 6.973063 4.994424 6.159759 4.057462 2.083801 26 C 4.693866 8.700610 12.364523 6.454511 7.742420 27 C 4.962487 8.054176 10.995986 4.859246 6.820599 28 C 6.064791 9.972731 13.458235 7.381085 8.792296 29 C 6.276921 9.412139 12.207091 6.029286 7.989462 30 C 6.749111 10.296823 13.390814 7.201978 8.906588 31 C 8.172086 11.684901 14.643000 8.430251 10.160567 32 H 2.789243 2.394175 6.058278 3.295624 4.033732 33 H 3.239413 3.871456 7.397465 2.523897 2.072549 34 H 3.183859 2.296482 6.430142 3.339230 2.055263 35 H 4.385289 4.978227 6.914442 2.507558 5.179716 36 H 4.821289 3.967524 5.428293 3.088411 5.112161 37 H 3.909522 4.672830 7.043260 3.829354 5.900394 38 H 5.132309 4.527157 6.305671 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937038 2.573825 2.602957 5.817468 4.982535 41 H 8.298029 5.180707 2.588764 4.749504 5.410791 42 H 5.647611 2.985718 5.846986 4.863294 2.123937 43 H 2.442976 6.797377 11.061090 6.059880 6.584583 44 H 7.926621 5.987978 6.569431 4.656257 3.121360 45 H 4.423412 8.665476 12.603998 6.932146 7.926176 46 H 4.890310 7.443417 10.076175 3.965958 6.212917 47 H 6.762499 10.822973 14.448037 8.406526 9.669271 48 H 7.097243 9.893097 12.322235 6.207961 8.342678 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588682 10.913553 13.000254 0.000000 10 C 3.204397 2.955727 4.401675 10.338430 0.000000 11 C 2.479284 4.452843 5.824579 10.008104 1.553577 12 C 3.573767 2.420059 3.593955 10.422385 1.543451 13 C 4.634999 3.282233 4.147049 11.755462 1.526406 14 C 2.980258 5.376713 6.881276 10.009908 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503994 4.073999 4.243760 12.872220 2.558086 17 C 5.433458 3.601769 4.519712 12.109168 2.540345 18 C 1.375662 6.061302 7.812481 6.845121 4.388412 19 C 6.825724 4.960785 4.704368 14.155460 3.846243 20 C 6.768289 4.568904 4.955903 13.453465 3.829488 21 C 6.079077 2.197296 1.320752 12.471218 3.520474 22 C 2.309125 6.451317 7.900422 7.753213 4.739070 23 C 7.344573 5.142723 5.022160 14.393497 4.310438 24 C 2.447950 6.832022 8.743925 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062869 4.057659 26 C 3.733925 7.965310 9.784217 4.820108 6.772924 27 C 2.819334 6.733050 8.827989 4.820966 5.587046 28 C 4.864439 8.861775 10.769290 3.501764 7.875887 29 C 4.200724 7.768266 9.905287 3.502154 6.878346 30 C 5.055084 8.777169 10.828767 2.586319 7.925814 31 C 6.447672 9.929283 12.006360 1.159471 9.245196 32 H 3.318539 4.917753 5.905713 10.904195 2.133013 33 H 3.012043 2.714609 4.196467 9.453187 2.150165 34 H 3.972543 3.295220 3.911232 11.024305 2.194049 35 H 2.725796 5.315891 7.083624 9.203222 2.808862 36 H 4.012509 5.451395 6.766105 10.956125 2.750176 37 H 3.220060 6.383767 7.831214 10.051729 3.485350 38 H 3.786852 2.023476 4.124481 9.705912 1.926969 39 H 5.190630 3.551326 4.893908 11.390035 2.707254 40 H 7.567622 5.763468 5.185401 15.006608 4.704597 41 H 7.498336 5.177005 5.595966 13.842426 4.699245 42 H 6.382251 3.221592 2.148243 13.029366 3.914998 43 H 3.348409 7.280499 8.624428 7.723952 5.746923 44 H 7.236583 2.096538 2.144005 12.309881 4.891406 45 H 4.094351 8.308996 9.962449 5.620155 7.047049 46 H 2.437114 6.042876 8.196132 5.637911 4.827629 47 H 5.827900 9.779899 11.618981 3.482953 8.843863 48 H 4.827375 7.962368 10.164519 3.483763 7.219880 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483203 17 C 3.537177 3.649802 1.392184 3.572269 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437188 4.369027 2.443129 4.853587 5.815359 20 C 4.711231 4.804663 2.431639 4.632965 6.125346 21 C 4.792987 2.523421 3.431658 5.994501 5.375214 22 C 3.902108 4.471728 6.136365 4.769363 2.429430 23 C 5.049563 5.067013 2.784050 5.158043 6.496365 24 C 4.918914 5.538015 6.991656 5.288685 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640084 8.275353 6.579044 4.716044 27 C 5.191282 5.842318 7.011902 5.292864 4.107537 28 C 7.333626 7.783398 9.376164 7.637266 5.959759 29 C 6.549448 7.112621 8.277410 6.556588 5.489251 30 C 7.510470 7.994331 9.381561 7.631573 6.287113 31 C 8.882116 9.323296 10.679001 8.929412 7.695621 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893333 4.193911 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715922 3.897555 2.124791 3.557360 4.884526 40 H 5.154607 5.039805 3.415750 5.645337 6.465168 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756700 6.230368 5.514559 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334649 6.776643 8.535256 6.906676 4.843735 46 H 4.536223 5.281555 6.177552 4.507767 3.699363 47 H 8.271500 8.665064 10.352898 8.619759 6.853692 48 H 7.009063 7.573917 8.532522 6.864876 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183403 6.832168 4.136889 4.805317 22 C 6.630137 7.218196 1.368531 7.983884 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713644 1.466523 9.229001 9.082046 25 C 4.524884 4.138695 7.343676 5.119428 4.769650 26 C 9.089188 9.062416 2.503048 10.450087 10.429771 27 C 8.086082 7.495269 2.473957 9.374110 8.860137 28 C 10.280437 10.050632 3.768628 11.631389 11.428050 29 C 9.401569 8.657388 3.750135 10.671013 10.009270 30 C 10.425300 9.874085 4.258832 11.736595 11.242194 31 C 11.767850 11.088264 5.685660 13.063108 12.444241 32 H 2.762134 3.828107 4.305725 3.979548 4.793995 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201327 4.645744 4.234731 5.203378 35 H 4.561428 3.783863 4.042499 5.577364 4.943082 36 H 3.386637 2.934391 5.317674 4.161631 3.785816 37 H 4.563282 4.567142 4.301573 5.516596 5.516054 38 H 3.950530 2.846107 4.892415 4.996619 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350057 4.695230 7.061126 4.014589 5.210189 43 H 7.542371 8.249846 2.210084 8.887729 9.511552 44 H 5.392710 4.652206 8.082068 5.858651 5.164946 45 H 9.207316 9.450307 2.733278 10.574902 10.795524 46 H 7.330111 6.545228 2.659114 8.569867 7.894902 47 H 11.206159 11.074281 4.641328 12.567715 12.451905 48 H 9.742637 8.743312 4.614765 10.953824 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761726 8.799864 0.000000 24 C 7.889502 2.532270 9.736537 0.000000 25 C 2.086654 7.655511 5.204230 8.115827 0.000000 26 C 8.910466 3.019374 11.032942 1.398951 9.210016 27 C 8.126260 3.764532 9.687878 1.398626 8.015450 28 C 9.991246 4.399000 12.128453 2.417414 10.087858 29 C 9.296240 4.943701 10.913586 2.418030 9.005873 30 C 10.170401 5.203059 12.078935 2.792511 9.998610 31 C 11.424574 6.606478 13.343498 4.219359 11.110363 32 H 4.767750 4.222082 4.827320 5.677456 5.908663 33 H 3.239187 3.779424 6.088763 4.654230 3.879716 34 H 2.642706 4.402559 5.188257 5.930551 4.126457 35 H 6.314924 4.844164 5.705696 4.822753 6.493039 36 H 5.973249 5.788577 4.299586 6.342467 6.424440 37 H 6.864151 4.693255 5.910815 5.330216 7.510000 38 H 3.744630 5.589157 5.043353 5.593851 3.222444 39 H 4.669766 7.182500 3.363347 7.317102 4.217485 40 H 4.587823 8.500845 2.156269 9.957264 5.816610 41 H 5.637116 9.353546 2.136792 9.739871 5.278689 42 H 1.077124 6.819324 4.894607 8.231681 3.143080 43 H 7.507770 1.076271 9.767088 2.938355 8.439194 44 H 3.127449 8.503151 5.729779 8.726124 1.077030 45 H 9.005045 2.721331 11.277824 2.156388 9.523256 46 H 7.544240 4.025673 8.785903 2.139168 7.330752 47 H 10.825768 5.057555 13.115263 3.397043 10.980284 48 H 9.665355 5.881905 11.063411 3.397907 9.161315 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366734 33 H 5.700708 4.999829 6.808020 6.231098 7.041182 34 H 6.923227 6.443520 8.159210 7.755374 8.531016 35 H 6.172953 4.573613 7.098125 5.754574 6.922985 36 H 7.650972 6.267280 8.691240 7.496019 8.627385 37 H 6.514711 5.462721 7.588445 6.702723 7.674111 38 H 6.891063 5.291579 7.754825 6.369159 7.531021 39 H 8.694446 6.920953 9.574785 7.990964 9.265920 40 H 11.121560 10.208008 12.351328 11.532239 12.544063 41 H 11.112946 9.385129 12.036476 10.454499 11.740941 42 H 9.187486 8.623224 10.347445 9.848503 10.652746 43 H 2.910400 4.307465 4.243384 5.305601 5.282746 44 H 9.823169 8.485863 10.599476 9.368169 10.394070 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358925 3.320351 0.000000 34 H 9.900597 2.562849 1.772888 0.000000 35 H 8.158444 3.051447 4.241232 4.684682 0.000000 36 H 9.896342 2.503583 4.718171 4.514450 1.770872 37 H 8.971594 2.478919 4.893474 4.822194 1.768347 38 H 8.703045 4.021760 2.542106 3.481320 3.451791 39 H 10.411921 4.275013 4.487698 4.651916 3.447652 40 H 13.897047 4.515762 6.118435 4.701825 6.461001 41 H 12.878482 5.762688 6.552193 6.205034 5.489080 42 H 11.953077 4.685809 3.631676 2.541024 6.706771 43 H 6.615913 5.155744 4.595146 5.162656 5.902277 44 H 11.418262 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835335 5.862821 6.895543 6.658308 46 H 4.585395 5.543562 4.556017 5.982298 3.686168 47 H 2.667186 8.938089 7.672401 8.974667 8.124940 48 H 2.667297 8.013402 6.746985 8.315278 5.951592 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055456 4.604979 2.384971 0.000000 40 H 4.984572 6.186025 5.968012 4.938623 0.000000 41 H 4.434146 6.199482 4.709916 2.494029 4.285751 42 H 6.207917 6.989131 4.556784 5.337880 4.230129 43 H 6.830525 5.666493 6.564188 8.234042 9.338804 44 H 7.101546 8.264566 3.739656 4.574159 6.584472 45 H 7.985982 6.764673 7.383934 9.193947 11.159250 46 H 5.410259 4.810020 4.430531 5.916674 9.453736 47 H 9.686102 8.518094 8.764774 10.624367 13.251030 48 H 7.716483 7.080981 6.490618 7.973146 11.870858 41 42 43 44 45 41 H 0.000000 42 H 6.128131 0.000000 43 H 10.392408 7.465849 0.000000 44 H 5.474074 4.155702 9.290459 0.000000 45 H 11.551912 9.162498 2.247669 10.213694 0.000000 46 H 8.373038 8.100852 4.775001 7.773736 4.281633 47 H 13.082139 11.137066 4.691923 11.499581 2.448973 48 H 10.396472 10.303154 6.323590 9.414931 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655677735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257482855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003294 -0.000001972 2 9 0.000000351 -0.000003462 -0.000000900 3 9 0.000000212 -0.000000131 -0.000000604 4 8 -0.000000228 0.000001331 0.000000656 5 7 -0.000000765 -0.000001852 0.000003318 6 7 0.000000271 0.000000206 -0.000001193 7 7 -0.000000784 -0.000000253 0.000003424 8 7 -0.000000940 -0.000002755 0.000005207 9 7 -0.000000551 0.000005027 0.000000551 10 6 0.000000095 -0.000000413 -0.000000067 11 6 0.000000422 -0.000000559 -0.000001815 12 6 -0.000000042 -0.000002002 0.000001362 13 6 0.000000024 -0.000000241 -0.000000063 14 6 0.000000719 0.000000990 -0.000003195 15 6 0.000000822 -0.000001042 -0.000001957 16 6 0.000000084 -0.000001889 -0.000000538 17 6 -0.000000106 0.000001385 0.000000072 18 6 0.000000110 -0.000000605 -0.000001690 19 6 0.000000412 -0.000001825 -0.000000764 20 6 -0.000000159 0.000001415 -0.000000042 21 6 -0.000000889 -0.000002665 0.000003676 22 6 0.000000583 -0.000002545 -0.000001532 23 6 0.000000072 -0.000000189 -0.000000438 24 6 0.000000252 0.000000619 -0.000000963 25 6 -0.000001244 -0.000000353 0.000005541 26 6 0.000000162 -0.000000086 -0.000000967 27 6 -0.000000032 0.000002431 -0.000000590 28 6 0.000000040 0.000001048 -0.000000412 29 6 -0.000000321 0.000003533 -0.000000152 30 6 -0.000000287 0.000002913 -0.000000307 31 6 0.000000138 0.000004259 0.000000013 32 1 0.000000695 -0.000001867 -0.000002431 33 1 -0.000000269 -0.000001610 0.000001686 34 1 -0.000000024 -0.000003289 0.000000738 35 1 0.000000468 0.000002227 -0.000002616 36 1 0.000000684 0.000001327 -0.000003250 37 1 0.000000997 0.000000746 -0.000004513 38 1 -0.000000545 0.000001510 0.000001936 39 1 -0.000000205 0.000002610 0.000000412 40 1 0.000000453 -0.000003099 -0.000001109 41 1 -0.000000209 0.000002713 0.000000164 42 1 -0.000000410 -0.000004293 0.000002966 43 1 0.000000631 -0.000003384 -0.000001624 44 1 -0.000001446 0.000000356 0.000006265 45 1 0.000000413 -0.000001475 -0.000001331 46 1 -0.000000033 0.000002928 -0.000000462 47 1 0.000000197 0.000000578 -0.000000634 48 1 -0.000000304 0.000005026 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000090 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 19 20 83 DE= 3.55D-11 DEPred=-1.56D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00132 0.00224 0.00325 0.00397 0.00638 Eigenvalues --- 0.00788 0.00987 0.01388 0.01521 0.01592 Eigenvalues --- 0.01733 0.01870 0.01953 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02297 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02497 Eigenvalues --- 0.02535 0.02542 0.02848 0.03216 0.04056 Eigenvalues --- 0.04939 0.04988 0.05216 0.05551 0.05672 Eigenvalues --- 0.05753 0.05840 0.05966 0.06328 0.06603 Eigenvalues --- 0.07736 0.08237 0.08551 0.09316 0.12259 Eigenvalues --- 0.15112 0.15317 0.15536 0.15885 0.15996 Eigenvalues --- 0.15997 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16034 0.16067 0.16105 0.16683 0.17329 Eigenvalues --- 0.17926 0.19759 0.20332 0.21972 0.22079 Eigenvalues --- 0.22602 0.23114 0.23161 0.24023 0.24063 Eigenvalues --- 0.24241 0.24600 0.24740 0.24995 0.25051 Eigenvalues --- 0.25222 0.25889 0.26678 0.27188 0.28015 Eigenvalues --- 0.28858 0.29451 0.30059 0.30644 0.31915 Eigenvalues --- 0.33316 0.34106 0.34285 0.34861 0.34977 Eigenvalues --- 0.35064 0.35101 0.35385 0.35626 0.35793 Eigenvalues --- 0.35938 0.35939 0.35973 0.36039 0.36077 Eigenvalues --- 0.36164 0.36393 0.36541 0.36664 0.36893 Eigenvalues --- 0.37365 0.41511 0.42441 0.43035 0.43434 Eigenvalues --- 0.43750 0.44685 0.46071 0.46385 0.47027 Eigenvalues --- 0.47275 0.47520 0.48147 0.48363 0.48404 Eigenvalues --- 0.48679 0.50036 0.50562 0.50958 0.53127 Eigenvalues --- 0.53515 0.54044 0.56037 0.57306 0.61168 Eigenvalues --- 0.64430 0.66161 1.28184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.28140280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27867 0.72133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61001 0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 0.00000 1.93856 A16 1.94790 -0.00000 -0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 -0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 0.00000 2.12250 A53 2.09363 0.00000 -0.00000 0.00000 -0.00000 2.09363 A54 1.92622 0.00000 -0.00000 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2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.00560 0.00000 -0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 -0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 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-0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.759107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568449 2.601292 2 9 0 -3.556835 -0.948640 1.732518 3 9 0 -6.924169 -0.956232 -1.508440 4 8 0 -0.782463 0.317874 -1.213060 5 7 0 -2.185519 1.986127 0.811780 6 7 0 1.563812 -1.043260 0.235924 7 7 0 -1.977173 2.728116 -0.296787 8 7 0 -3.799989 3.456468 0.806343 9 7 0 8.661260 0.770457 -1.745182 10 6 0 -1.503147 -0.183674 -0.114879 11 6 0 -0.863789 -1.545504 0.272730 12 6 0 -1.377442 0.813513 1.056469 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935645 15 6 0 0.492091 -1.363910 0.888198 16 6 0 -3.929419 -0.769894 0.444904 17 6 0 -3.407404 -0.218010 -1.795944 18 6 0 2.656646 -0.934454 1.064369 19 6 0 -5.260752 -0.965007 0.137142 20 6 0 -4.734534 -0.403540 -2.158105 21 6 0 -3.281063 2.423667 1.445423 22 6 0 2.397080 -1.182589 2.384949 23 6 0 -5.637962 -0.774181 -1.180002 24 6 0 3.953443 -0.572927 0.482730 25 6 0 -2.970383 3.596939 -0.251939 26 6 0 5.120797 -0.537356 1.252849 27 6 0 4.031246 -0.254689 -0.876985 28 6 0 6.331899 -0.191506 0.686084 29 6 0 5.237747 0.091821 -1.455193 30 6 0 6.396818 0.125691 -0.674843 31 6 0 7.646052 0.481581 -1.265311 32 1 0 -1.518435 -1.986329 1.025273 33 1 0 -0.334417 1.113623 1.139832 34 1 0 -1.701172 0.378212 1.996736 35 1 0 -0.098825 -2.050039 -1.675093 36 1 0 -1.754762 -2.608253 -1.388289 37 1 0 -0.394640 -3.447274 -0.632366 38 1 0 -1.022498 1.255026 -1.303293 39 1 0 -2.679153 0.066390 -2.540513 40 1 0 -5.972091 -1.251219 0.896122 41 1 0 -5.068069 -0.265293 -3.175530 42 1 0 -3.649186 1.970909 2.350791 43 1 0 3.071652 -1.160828 3.223304 44 1 0 -3.091771 4.355839 -1.006478 45 1 0 5.088257 -0.786848 2.303841 46 1 0 3.129410 -0.282578 -1.469885 47 1 0 7.228756 -0.167744 1.287750 48 1 0 5.289357 0.337011 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941971 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075264 4.854511 7 N 5.853844 4.486864 6.286119 2.841858 1.350139 8 N 7.008930 4.507982 5.881381 4.799398 2.183677 9 N 9.329282 12.819187 15.682574 9.469525 11.210198 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786117 3.395722 5.781111 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030562 5.789287 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622822 11.064996 5.108624 6.659120 25 C 6.973049 4.994425 6.159755 4.057464 2.083800 26 C 4.693865 8.700606 12.364521 6.454503 7.742400 27 C 4.962488 8.054195 10.996001 4.859277 6.820657 28 C 6.064790 9.972730 13.458235 7.381082 8.792287 29 C 6.276922 9.412159 12.207107 6.029317 7.989521 30 C 6.749112 10.296834 13.390823 7.201992 8.906615 31 C 8.172087 11.684913 14.643011 8.430267 10.160599 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397464 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914442 2.507558 5.179717 36 H 4.821293 3.967521 5.428294 3.088412 5.112160 37 H 3.909532 4.672829 7.043263 3.829354 5.900394 38 H 5.132299 4.527158 6.305670 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647596 2.985725 5.846993 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059875 6.584574 44 H 7.926607 5.987978 6.569425 4.656259 3.121360 45 H 4.423411 8.665461 12.603990 6.932126 7.926125 46 H 4.890314 7.443447 10.076197 3.966012 6.213010 47 H 6.762498 10.822966 14.448034 8.406516 9.669244 48 H 7.097245 9.893125 12.322258 6.208005 8.342764 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588684 10.913595 13.000295 0.000000 10 C 3.204402 2.955725 4.401678 10.338445 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573776 2.420059 3.593955 10.422410 1.543450 13 C 4.635003 3.282229 4.147052 11.755476 1.526407 14 C 2.980255 5.376712 6.881279 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243763 12.872233 2.558087 17 C 5.433462 3.601763 4.519714 12.109182 2.540345 18 C 1.375662 6.061307 7.812484 6.845122 4.388414 19 C 6.825728 4.960781 4.704371 14.155473 3.846244 20 C 6.768293 4.568896 4.955904 13.453479 3.829488 21 C 6.079086 2.197296 1.320752 12.471253 3.520476 22 C 2.309125 6.451311 7.900412 7.753214 4.739066 23 C 7.344577 5.142717 5.022161 14.393509 4.310439 24 C 2.447950 6.832038 8.743938 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062915 4.057659 26 C 3.733927 7.965291 9.784192 4.820108 6.772917 27 C 2.819334 6.733117 8.828053 4.820966 5.587071 28 C 4.864441 8.861767 10.769278 3.501764 7.875885 29 C 4.200724 7.768335 9.905355 3.502154 6.878371 30 C 5.055085 8.777202 10.828798 2.586319 7.925826 31 C 6.447673 9.929322 12.006397 1.159471 9.245210 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012053 2.714610 4.196466 9.453215 2.150165 34 H 3.972551 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083626 9.203217 2.808862 36 H 4.012507 5.451393 6.766107 10.956121 2.750176 37 H 3.220054 6.383766 7.831216 10.051713 3.485350 38 H 3.786859 2.023476 4.124484 9.705939 1.926968 39 H 5.190634 3.551319 4.893909 11.390050 2.707253 40 H 7.567625 5.763463 5.185403 15.006620 4.704597 41 H 7.498339 5.176997 5.595967 13.842440 4.699245 42 H 6.382259 3.221592 2.148243 13.029396 3.915002 43 H 3.348409 7.280492 8.624417 7.723952 5.746919 44 H 7.236594 2.096538 2.144005 12.309931 4.891406 45 H 4.094355 8.308944 9.962387 5.620154 7.047031 46 H 2.437112 6.042982 8.196234 5.637911 4.827671 47 H 5.827903 9.779872 11.618945 3.482954 8.843854 48 H 4.827374 7.962470 10.164621 3.483763 7.219916 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396511 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471722 6.136362 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538025 6.991661 5.288683 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147541 6.640069 8.275348 6.579056 4.716045 27 C 5.191283 5.842363 7.011923 5.292844 4.107538 28 C 7.333628 7.783392 9.376163 7.637274 5.959761 29 C 6.549449 7.112665 8.277431 6.556569 5.489252 30 C 7.510472 7.994351 9.381572 7.631569 6.287115 31 C 8.882118 9.323319 10.679014 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465169 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756706 6.230371 5.514560 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776604 8.535242 6.906700 4.843738 46 H 4.536223 5.281628 6.177585 4.507729 3.699363 47 H 8.271503 8.665044 10.352891 8.619774 6.853693 48 H 7.009064 7.573980 8.532553 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832171 4.136893 4.805319 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885413 7.713649 1.466523 9.229006 9.082051 25 C 4.524883 4.138693 7.343681 5.119426 4.769646 26 C 9.089184 9.062413 2.503048 10.450084 10.429768 27 C 8.086101 7.495288 2.473957 9.374126 8.860155 28 C 10.280436 10.050632 3.768628 11.631389 11.428050 29 C 9.401588 8.657409 3.750136 10.671031 10.009289 30 C 10.425310 9.874096 4.258832 11.736604 11.242204 31 C 11.767861 11.088277 5.685661 13.063119 12.444253 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645748 4.234730 5.203377 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161630 3.785818 37 H 4.563282 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846106 4.892417 4.996619 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695235 7.061128 4.014597 5.210195 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392708 4.652202 8.082073 5.858647 5.164940 45 H 9.207303 9.450295 2.733279 10.574891 10.795514 46 H 7.330141 6.545259 2.659115 8.569893 7.894928 47 H 11.206152 11.074276 4.641329 12.567710 12.451901 48 H 9.742665 8.743342 4.614766 10.953849 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889514 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204226 8.115842 0.000000 26 C 8.910443 3.019372 11.032939 1.398951 9.209993 27 C 8.126317 3.764534 9.687894 1.398626 8.015519 28 C 9.991235 4.398999 12.128453 2.417414 10.087848 29 C 9.296300 4.943703 10.913604 2.418031 9.005947 30 C 10.170428 5.203059 12.078944 2.792512 9.998644 31 C 11.424606 6.606479 13.343510 4.219360 11.110404 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779416 6.088762 4.654243 3.879717 34 H 2.642705 4.402554 5.188255 5.930560 4.126456 35 H 6.314927 4.844167 5.705696 4.822752 6.493040 36 H 5.973252 5.788579 4.299587 6.342466 6.424441 37 H 6.864153 4.693260 5.910817 5.330210 7.510001 38 H 3.744632 5.589151 5.043352 5.593860 3.222446 39 H 4.669768 7.182497 3.363347 7.317107 4.217483 40 H 4.587827 8.500844 2.156269 9.957269 5.816608 41 H 5.637118 9.353545 2.136792 9.739875 5.278684 42 H 1.077124 6.819315 4.894614 8.231690 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439185 44 H 3.127449 8.503144 5.729774 8.726140 1.077030 45 H 9.004988 2.721328 11.277815 2.156389 9.523197 46 H 7.544332 4.025677 8.785927 2.139168 7.330861 47 H 10.825736 5.057553 13.115258 3.397044 10.980251 48 H 9.665443 5.881908 11.063436 3.397907 9.161425 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700690 4.999885 6.808012 6.231151 7.041206 34 H 6.923214 6.443559 8.159204 7.755413 8.531034 35 H 6.172966 4.573593 7.098135 5.754557 6.922982 36 H 7.650983 6.267264 8.691248 7.496003 8.627382 37 H 6.514729 5.462684 7.588456 6.702687 7.674098 38 H 6.891049 5.291626 7.754820 6.369206 7.531042 39 H 8.694442 6.920974 9.574785 7.990987 9.265932 40 H 11.121557 10.208024 12.351328 11.532255 12.544072 41 H 11.112944 9.385145 12.036477 10.454517 11.740951 42 H 9.187463 8.623275 10.347432 9.848557 10.652769 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823146 8.485937 10.599466 9.368248 10.394107 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358952 3.320350 0.000000 34 H 9.900617 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718171 4.514448 1.770872 37 H 8.971580 2.478920 4.893475 4.822193 1.768347 38 H 8.703069 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275015 4.487697 4.651914 3.447654 40 H 13.897058 4.515764 6.118435 4.701824 6.461000 41 H 12.878494 5.762691 6.552192 6.205032 5.489081 42 H 11.953104 4.685812 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595137 5.162650 5.902280 44 H 11.418307 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862773 6.895508 6.658333 46 H 4.585395 5.543558 4.556105 5.982359 3.686126 47 H 2.667186 8.938092 7.672377 8.974649 8.124956 48 H 2.667297 8.013398 6.747059 8.315332 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055460 4.604982 2.384968 0.000000 40 H 4.984571 6.186025 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207922 6.989135 4.556787 5.337884 4.230137 43 H 6.830527 5.666498 6.564182 8.234039 9.338802 44 H 7.101546 8.264566 3.739657 4.574155 6.584469 45 H 7.986004 6.764713 7.383901 9.193935 11.159240 46 H 5.410227 4.809955 4.430611 5.916707 9.453760 47 H 9.686117 8.518117 8.764757 10.624362 13.251025 48 H 7.716457 7.080927 6.490687 7.973178 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474066 4.155702 9.290450 0.000000 45 H 11.551904 9.162442 2.247659 10.213634 0.000000 46 H 8.373062 8.100934 4.775006 7.773851 4.281633 47 H 13.082136 11.137033 4.691919 11.499546 2.448972 48 H 10.396498 10.303232 6.323594 9.415050 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650118546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251923713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1297 383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003261 -0.000002108 2 9 0.000000401 -0.000003473 -0.000000840 3 9 0.000000138 -0.000000146 -0.000000609 4 8 -0.000000243 0.000001427 0.000000638 5 7 -0.000000384 -0.000001770 0.000002778 6 7 0.000000413 0.000000208 -0.000001495 7 7 -0.000001102 -0.000000367 0.000004178 8 7 -0.000001228 -0.000002138 0.000004931 9 7 -0.000000401 0.000005097 0.000000489 10 6 0.000000002 -0.000000301 0.000000023 11 6 0.000000478 -0.000000615 -0.000001919 12 6 -0.000000271 -0.000001753 0.000001369 13 6 0.000000041 -0.000000284 -0.000000250 14 6 0.000000668 0.000001004 -0.000003157 15 6 0.000000297 -0.000001137 -0.000001637 16 6 0.000000308 -0.000001841 -0.000000602 17 6 -0.000000117 0.000001345 0.000000139 18 6 0.000000462 -0.000000610 -0.000001140 19 6 0.000000239 -0.000001857 -0.000000742 20 6 -0.000000032 0.000001430 -0.000000014 21 6 -0.000000516 -0.000003112 0.000003721 22 6 0.000000535 -0.000002488 -0.000001751 23 6 0.000000126 -0.000000161 -0.000000538 24 6 0.000000160 0.000000581 -0.000000934 25 6 -0.000001034 -0.000000579 0.000005301 26 6 0.000000224 -0.000000099 -0.000001056 27 6 -0.000000052 0.000002446 -0.000000463 28 6 0.000000057 0.000001026 -0.000000560 29 6 -0.000000239 0.000003634 -0.000000212 30 6 -0.000000121 0.000002910 -0.000000109 31 6 -0.000000211 0.000004137 0.000000137 32 1 0.000000675 -0.000001873 -0.000002430 33 1 -0.000000314 -0.000001668 0.000001670 34 1 0.000000020 -0.000003261 0.000000785 35 1 0.000000492 0.000002243 -0.000002649 36 1 0.000000681 0.000001327 -0.000003259 37 1 0.000001011 0.000000719 -0.000004504 38 1 -0.000000508 0.000001416 0.000001911 39 1 -0.000000272 0.000002582 0.000000455 40 1 0.000000424 -0.000003103 -0.000001073 41 1 -0.000000202 0.000002699 0.000000185 42 1 -0.000000519 -0.000004376 0.000003185 43 1 0.000000553 -0.000003404 -0.000001732 44 1 -0.000001502 0.000000388 0.000006291 45 1 0.000000408 -0.000001540 -0.000001353 46 1 -0.000000061 0.000002997 -0.000000513 47 1 0.000000123 0.000000511 -0.000000688 48 1 -0.000000329 0.000005089 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001869 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 0.000000044 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 19 20 84 DE= -4.09D-12 DEPred=-4.76D-11 R= 8.60D-02 Trust test= 8.60D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00115 0.00256 0.00338 0.00361 0.00644 Eigenvalues --- 0.00782 0.00994 0.01383 0.01525 0.01589 Eigenvalues --- 0.01735 0.01870 0.01954 0.02106 0.02124 Eigenvalues --- 0.02179 0.02186 0.02192 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02294 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02500 Eigenvalues --- 0.02534 0.02544 0.02858 0.03210 0.04032 Eigenvalues --- 0.04939 0.04972 0.05181 0.05543 0.05671 Eigenvalues --- 0.05753 0.05868 0.05972 0.06344 0.06545 Eigenvalues --- 0.07714 0.08193 0.08537 0.09295 0.12357 Eigenvalues --- 0.14992 0.15306 0.15550 0.15898 0.15994 Eigenvalues --- 0.15999 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16036 0.16069 0.16105 0.16754 0.17315 Eigenvalues --- 0.17852 0.19656 0.20415 0.22004 0.22081 Eigenvalues --- 0.22554 0.22930 0.23170 0.23869 0.24066 Eigenvalues --- 0.24250 0.24596 0.24742 0.25006 0.25061 Eigenvalues --- 0.25191 0.25881 0.26651 0.27127 0.27930 Eigenvalues --- 0.28852 0.29474 0.30024 0.30721 0.31786 Eigenvalues --- 0.33305 0.34147 0.34249 0.34923 0.34977 Eigenvalues --- 0.35061 0.35118 0.35391 0.35650 0.35798 Eigenvalues --- 0.35939 0.35948 0.35992 0.36044 0.36081 Eigenvalues --- 0.36177 0.36394 0.36546 0.36640 0.36959 Eigenvalues --- 0.37499 0.41489 0.42426 0.43017 0.43313 Eigenvalues --- 0.43701 0.44659 0.45991 0.46383 0.47069 Eigenvalues --- 0.47275 0.47513 0.48146 0.48363 0.48377 Eigenvalues --- 0.48693 0.50011 0.50543 0.51256 0.53095 Eigenvalues --- 0.53473 0.53903 0.56208 0.57220 0.60935 Eigenvalues --- 0.64385 0.66145 1.28138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.94132663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69101 0.30899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000012 0.000004 NO Predicted change in Energy=-8.673533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568453 2.601294 2 9 0 -3.556836 -0.948633 1.732521 3 9 0 -6.924170 -0.956231 -1.508437 4 8 0 -0.782462 0.317868 -1.213062 5 7 0 -2.185515 1.986128 0.811774 6 7 0 1.563811 -1.043261 0.235927 7 7 0 -1.977168 2.728114 -0.296794 8 7 0 -3.799984 3.456470 0.806333 9 7 0 8.661254 0.770470 -1.745182 10 6 0 -1.503147 -0.183676 -0.114880 11 6 0 -0.863789 -1.545506 0.272733 12 6 0 -1.377439 0.813513 1.056466 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773884 -2.473137 -0.935639 15 6 0 0.492090 -1.363912 0.888201 16 6 0 -3.929420 -0.769891 0.444906 17 6 0 -3.407403 -0.218016 -1.795944 18 6 0 2.656645 -0.934456 1.064372 19 6 0 -5.260753 -0.965003 0.137144 20 6 0 -4.734534 -0.403544 -2.158104 21 6 0 -3.281058 2.423671 1.445415 22 6 0 2.397081 -1.182593 2.384951 23 6 0 -5.637963 -0.774181 -1.180000 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970376 3.596939 -0.251948 26 6 0 5.120799 -0.537375 1.252845 27 6 0 4.031240 -0.254667 -0.876979 28 6 0 6.331901 -0.191522 0.686081 29 6 0 5.237739 0.091846 -1.455187 30 6 0 6.396814 0.125698 -0.674842 31 6 0 7.646047 0.481591 -1.265311 32 1 0 -1.518436 -1.986328 1.025277 33 1 0 -0.334414 1.113622 1.139828 34 1 0 -1.701169 0.378215 1.996734 35 1 0 -0.098826 -2.050047 -1.675089 36 1 0 -1.754764 -2.608259 -1.388284 37 1 0 -0.394643 -3.447279 -0.632358 38 1 0 -1.022495 1.255020 -1.303297 39 1 0 -2.679152 0.066382 -2.540514 40 1 0 -5.972092 -1.251211 0.896126 41 1 0 -5.068068 -0.265301 -3.175530 42 1 0 -3.649183 1.970915 2.350784 43 1 0 3.071652 -1.160832 3.223305 44 1 0 -3.091763 4.355837 -1.006489 45 1 0 5.088264 -0.786885 2.303833 46 1 0 3.129400 -0.282543 -1.469874 47 1 0 7.228760 -0.167774 1.287742 48 1 0 5.289345 0.337054 -2.506093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941976 3.367657 6.041167 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075262 4.854507 7 N 5.853848 4.486863 6.286120 2.841857 1.350139 8 N 7.008935 4.507980 5.881380 4.799397 2.183677 9 N 9.329282 12.819183 15.682570 9.469519 11.210185 10 C 3.787831 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544488 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249317 9.920274 4.310740 5.660400 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127034 4.585652 21 C 5.786121 3.395720 5.781111 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030564 5.789289 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622820 11.064994 5.108621 6.659115 25 C 6.973053 4.994424 6.159757 4.057464 2.083800 26 C 4.693866 8.700607 12.364522 6.454505 7.742405 27 C 4.962488 8.054189 10.995996 4.859267 6.820636 28 C 6.064791 9.972731 13.458235 7.381083 8.792288 29 C 6.276922 9.412153 12.207101 6.029306 7.989500 30 C 6.749112 10.296831 13.390820 7.201987 8.906604 31 C 8.172087 11.684910 14.643007 8.430261 10.160587 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239402 3.871457 7.397465 2.523898 2.072549 34 H 3.183849 2.296483 6.430141 3.339230 2.055263 35 H 4.385292 4.978227 6.914443 2.507558 5.179716 36 H 4.821291 3.967523 5.428295 3.088412 5.112161 37 H 3.909529 4.672831 7.043263 3.829354 5.900394 38 H 5.132303 4.527158 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410789 42 H 5.647600 2.985722 5.846992 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059877 6.584577 44 H 7.926611 5.987977 6.569427 4.656258 3.121360 45 H 4.423412 8.665466 12.603993 6.932132 7.926140 46 H 4.890312 7.443437 10.076190 3.965994 6.212978 47 H 6.762499 10.822968 14.448035 8.406518 9.669251 48 H 7.097245 9.893116 12.322250 6.207990 8.342734 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588683 10.913580 13.000280 0.000000 10 C 3.204400 2.955725 4.401677 10.338439 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573772 2.420059 3.593955 10.422401 1.543450 13 C 4.635002 3.282229 4.147051 11.755471 1.526407 14 C 2.980257 5.376711 6.881278 10.009904 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073996 4.243761 12.872228 2.558087 17 C 5.433461 3.601764 4.519713 12.109177 2.540345 18 C 1.375662 6.061305 7.812482 6.845122 4.388413 19 C 6.825727 4.960781 4.704369 14.155469 3.846244 20 C 6.768292 4.568898 4.955904 13.453474 3.829488 21 C 6.079082 2.197296 1.320752 12.471239 3.520476 22 C 2.309125 6.451313 7.900415 7.753214 4.739067 23 C 7.344576 5.142717 5.022161 14.393505 4.310439 24 C 2.447950 6.832032 8.743932 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062898 4.057659 26 C 3.733927 7.965296 9.784198 4.820109 6.772919 27 C 2.819334 6.733094 8.828031 4.820967 5.587062 28 C 4.864440 8.861768 10.769280 3.501764 7.875885 29 C 4.200724 7.768311 9.905331 3.502154 6.878363 30 C 5.055085 8.777190 10.828786 2.586320 7.925822 31 C 6.447672 9.929308 12.006383 1.159471 9.245205 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012049 2.714610 4.196466 9.453205 2.150165 34 H 3.972547 3.295220 3.911232 11.024319 2.194048 35 H 2.725795 5.315890 7.083625 9.203219 2.808862 36 H 4.012508 5.451393 6.766107 10.956122 2.750176 37 H 3.220056 6.383766 7.831215 10.051719 3.485350 38 H 3.786857 2.023475 4.124483 9.705929 1.926969 39 H 5.190632 3.551321 4.893909 11.390044 2.707253 40 H 7.567625 5.763463 5.185401 15.006616 4.704598 41 H 7.498338 5.176998 5.595967 13.842435 4.699245 42 H 6.382255 3.221592 2.148243 13.029385 3.915001 43 H 3.348408 7.280494 8.624420 7.723953 5.746921 44 H 7.236589 2.096538 2.144005 12.309913 4.891406 45 H 4.094354 8.308960 9.962405 5.620155 7.047036 46 H 2.437112 6.042946 8.196199 5.637912 4.827657 47 H 5.827902 9.779879 11.618954 3.482954 8.843856 48 H 4.827374 7.962436 10.164586 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859853 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538021 6.991659 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147540 6.640073 8.275349 6.579052 4.716045 27 C 5.191282 5.842347 7.011915 5.292850 4.107537 28 C 7.333627 7.783393 9.376163 7.637272 5.959760 29 C 6.549448 7.112649 8.277424 6.556575 5.489251 30 C 7.510471 7.994343 9.381568 7.631570 6.287114 31 C 8.882118 9.323311 10.679009 8.929409 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514559 43 H 4.933716 5.328006 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776615 8.535246 6.906693 4.843737 46 H 4.536223 5.281603 6.177574 4.507741 3.699362 47 H 8.271502 8.665049 10.352893 8.619770 6.853693 48 H 7.009063 7.573959 8.532542 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183405 6.832169 4.136892 4.805319 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885412 7.713647 1.466523 9.229004 9.082049 25 C 4.524883 4.138694 7.343678 5.119427 4.769648 26 C 9.089185 9.062414 2.503048 10.450085 10.429769 27 C 8.086095 7.495282 2.473957 9.374121 8.860149 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401582 8.657402 3.750135 10.671025 10.009282 30 C 10.425306 9.874092 4.258832 11.736601 11.242201 31 C 11.767858 11.088272 5.685661 13.063115 12.444249 32 H 2.762135 3.828108 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625845 5.440117 5.704315 34 H 2.948121 4.201325 4.645746 4.234731 5.203377 35 H 4.561428 3.783864 4.042500 5.577364 4.943082 36 H 3.386637 2.934393 5.317675 4.161631 3.785818 37 H 4.563283 4.567143 4.301573 5.516598 5.516057 38 H 3.950530 2.846107 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350062 4.695235 7.061126 4.014595 5.210194 43 H 7.542370 8.249844 2.210084 8.887728 9.511551 44 H 5.392708 4.652204 8.082071 5.858648 5.164942 45 H 9.207307 9.450299 2.733279 10.574895 10.795517 46 H 7.330131 6.545248 2.659115 8.569884 7.894920 47 H 11.206154 11.074277 4.641329 12.567712 12.451902 48 H 9.742656 8.743332 4.614765 10.953840 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889508 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204228 8.115835 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.209999 27 C 8.126297 3.764533 9.687889 1.398626 8.015495 28 C 9.991236 4.398999 12.128453 2.417414 10.087849 29 C 9.296279 4.943703 10.913598 2.418031 9.005921 30 C 10.170417 5.203059 12.078941 2.792512 9.998630 31 C 11.424594 6.606479 13.343506 4.219360 11.110389 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654237 3.879717 34 H 2.642705 4.402555 5.188256 5.930556 4.126456 35 H 6.314926 4.844166 5.705697 4.822753 6.493040 36 H 5.973252 5.788578 4.299588 6.342466 6.424441 37 H 6.864152 4.693258 5.910818 5.330212 7.510001 38 H 3.744632 5.589153 5.043352 5.593856 3.222446 39 H 4.669768 7.182498 3.363347 7.317105 4.217485 40 H 4.587825 8.500845 2.156269 9.957268 5.816608 41 H 5.637119 9.353546 2.136792 9.739874 5.278687 42 H 1.077124 6.819317 4.894613 8.231685 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439187 44 H 3.127448 8.503146 5.729775 8.726133 1.077030 45 H 9.005004 2.721329 11.277818 2.156389 9.523214 46 H 7.544301 4.025675 8.785919 2.139168 7.330824 47 H 10.825744 5.057554 13.115260 3.397044 10.980260 48 H 9.665413 5.881907 11.063427 3.397907 9.161387 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700694 4.999865 6.808013 6.231132 7.041196 34 H 6.923217 6.443545 8.159205 7.755399 8.531027 35 H 6.172962 4.573599 7.098133 5.754562 6.922983 36 H 7.650980 6.267269 8.691246 7.496008 8.627383 37 H 6.514724 5.462696 7.588453 6.702699 7.674103 38 H 6.891053 5.291610 7.754821 6.369189 7.531034 39 H 8.694443 6.920966 9.574784 7.990979 9.265927 40 H 11.121558 10.208019 12.351328 11.532250 12.544069 41 H 11.112945 9.385140 12.036476 10.454510 11.740947 42 H 9.187468 8.623257 10.347434 9.848537 10.652760 43 H 2.910398 4.307467 4.243382 5.305603 5.282747 44 H 9.823151 8.485911 10.599467 9.368221 10.394093 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358942 3.320350 0.000000 34 H 9.900610 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503582 4.718171 4.514448 1.770872 37 H 8.971585 2.478920 4.893474 4.822193 1.768347 38 H 8.703060 4.021760 2.542107 3.481320 3.451791 39 H 10.411929 4.275014 4.487697 4.651915 3.447653 40 H 13.897055 4.515764 6.118435 4.701824 6.461001 41 H 12.878490 5.762690 6.552192 6.205033 5.489081 42 H 11.953093 4.685811 3.631674 2.541024 6.706774 43 H 6.615914 5.155743 4.595140 5.162651 5.902279 44 H 11.418290 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862787 6.895518 6.658326 46 H 4.585395 5.543559 4.556076 5.982338 3.686140 47 H 2.667186 8.938091 7.672383 8.974654 8.124952 48 H 2.667297 8.013399 6.747033 8.315313 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604981 2.384970 0.000000 40 H 4.984572 6.186026 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337884 4.230134 43 H 6.830526 5.666496 6.564184 8.234040 9.338803 44 H 7.101547 8.264566 3.739657 4.574157 6.584469 45 H 7.985998 6.764701 7.383911 9.193939 11.159243 46 H 5.410237 4.809976 4.430584 5.916696 9.453752 47 H 9.686113 8.518111 8.764761 10.624363 13.251027 48 H 7.716465 7.080944 6.490663 7.973167 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474069 4.155702 9.290452 0.000000 45 H 11.551907 9.162458 2.247663 10.213651 0.000000 46 H 8.373054 8.100906 4.775004 7.773813 4.281633 47 H 13.082136 11.137042 4.691921 11.499555 2.448972 48 H 10.396489 10.303205 6.323593 9.415010 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652361241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254166389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1596 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003329 -0.000002046 2 9 0.000000408 -0.000003470 -0.000000893 3 9 0.000000150 -0.000000140 -0.000000613 4 8 -0.000000230 0.000001372 0.000000632 5 7 -0.000000704 -0.000001790 0.000003037 6 7 0.000000255 0.000000141 -0.000001407 7 7 -0.000000776 -0.000000101 0.000004061 8 7 -0.000000933 -0.000002230 0.000005301 9 7 -0.000000402 0.000005095 0.000000485 10 6 0.000000036 -0.000000323 -0.000000009 11 6 0.000000473 -0.000000638 -0.000001882 12 6 -0.000000195 -0.000001886 0.000001341 13 6 0.000000038 -0.000000293 -0.000000131 14 6 0.000000678 0.000001019 -0.000003160 15 6 0.000000521 -0.000001000 -0.000001772 16 6 0.000000241 -0.000001845 -0.000000608 17 6 -0.000000086 0.000001360 0.000000123 18 6 0.000000295 -0.000000627 -0.000001394 19 6 0.000000320 -0.000001842 -0.000000750 20 6 -0.000000087 0.000001430 -0.000000053 21 6 -0.000000733 -0.000003055 0.000003645 22 6 0.000000509 -0.000002468 -0.000001599 23 6 0.000000105 -0.000000192 -0.000000450 24 6 0.000000215 0.000000589 -0.000000969 25 6 -0.000001324 -0.000000741 0.000005060 26 6 0.000000277 -0.000000080 -0.000000979 27 6 0.000000019 0.000002470 -0.000000592 28 6 0.000000104 0.000001091 -0.000000718 29 6 -0.000000091 0.000003615 -0.000000103 30 6 -0.000000113 0.000002941 -0.000000246 31 6 -0.000000428 0.000004066 0.000000261 32 1 0.000000677 -0.000001871 -0.000002439 33 1 -0.000000289 -0.000001655 0.000001675 34 1 0.000000005 -0.000003240 0.000000773 35 1 0.000000479 0.000002231 -0.000002634 36 1 0.000000685 0.000001324 -0.000003261 37 1 0.000001003 0.000000732 -0.000004509 38 1 -0.000000535 0.000001433 0.000001924 39 1 -0.000000249 0.000002602 0.000000432 40 1 0.000000435 -0.000003101 -0.000001093 41 1 -0.000000200 0.000002706 0.000000168 42 1 -0.000000446 -0.000004320 0.000003050 43 1 0.000000608 -0.000003402 -0.000001660 44 1 -0.000001477 0.000000402 0.000006280 45 1 0.000000393 -0.000001519 -0.000001320 46 1 -0.000000062 0.000002964 -0.000000492 47 1 0.000000110 0.000000532 -0.000000660 48 1 -0.000000344 0.000005042 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000026 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 19 20 85 DE= -2.59D-11 DEPred=-8.67D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00125 0.00239 0.00334 0.00360 0.00633 Eigenvalues --- 0.00796 0.00991 0.01384 0.01516 0.01588 Eigenvalues --- 0.01735 0.01870 0.01953 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02236 Eigenvalues --- 0.02237 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02495 Eigenvalues --- 0.02533 0.02543 0.02855 0.03216 0.04064 Eigenvalues --- 0.04939 0.04978 0.05201 0.05543 0.05673 Eigenvalues --- 0.05755 0.05853 0.05966 0.06320 0.06582 Eigenvalues --- 0.07730 0.08237 0.08529 0.09311 0.12307 Eigenvalues --- 0.15096 0.15307 0.15554 0.15880 0.15995 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16034 0.16067 0.16108 0.16728 0.17333 Eigenvalues --- 0.17892 0.19712 0.20399 0.21968 0.22077 Eigenvalues --- 0.22609 0.23135 0.23159 0.24032 0.24047 Eigenvalues --- 0.24217 0.24600 0.24738 0.25001 0.25051 Eigenvalues --- 0.25212 0.25886 0.26663 0.27157 0.28014 Eigenvalues --- 0.28890 0.29453 0.30054 0.30652 0.31970 Eigenvalues --- 0.33296 0.34125 0.34268 0.34904 0.34977 Eigenvalues --- 0.35063 0.35118 0.35388 0.35640 0.35794 Eigenvalues --- 0.35939 0.35944 0.35977 0.36041 0.36076 Eigenvalues --- 0.36167 0.36395 0.36544 0.36655 0.36909 Eigenvalues --- 0.37388 0.41517 0.42471 0.43039 0.43389 Eigenvalues --- 0.43773 0.44662 0.46086 0.46350 0.47064 Eigenvalues --- 0.47272 0.47529 0.48158 0.48369 0.48383 Eigenvalues --- 0.48679 0.50009 0.50527 0.51014 0.53043 Eigenvalues --- 0.53511 0.54003 0.56090 0.57293 0.61179 Eigenvalues --- 0.64560 0.66184 1.28143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.18253755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25016397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01236 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 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0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 -0.00000 -0.00000 -0.92197 D31 1.23182 0.00000 0.00000 -0.00000 -0.00000 1.23182 D32 -3.00171 -0.00000 0.00000 -0.00000 -0.00000 -3.00171 D33 -2.98316 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D34 -0.82937 -0.00000 0.00000 -0.00000 -0.00000 -0.82937 D35 1.22028 -0.00000 0.00000 -0.00000 -0.00000 1.22028 D36 1.17288 -0.00000 0.00000 -0.00000 -0.00000 1.17288 D37 -2.95651 0.00000 0.00000 -0.00000 -0.00000 -2.95651 D38 -0.90686 -0.00000 0.00000 -0.00000 -0.00000 -0.90686 D39 1.28825 0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00000 -0.00000 -3.03886 D49 0.10290 -0.00000 0.00000 -0.00000 -0.00000 0.10290 D50 1.18512 -0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00000 -0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 -0.00000 -0.00000 -0.93621 D53 2.20555 0.00000 0.00000 -0.00000 -0.00000 2.20554 D54 1.12685 -0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84641 -0.00000 0.00000 -0.00001 -0.00001 1.84640 D64 -1.28852 -0.00000 0.00000 -0.00001 -0.00001 -1.28853 D65 -2.27434 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0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06200 -0.00000 0.00000 -0.00004 -0.00004 -3.06204 D90 0.07936 -0.00000 0.00000 -0.00004 -0.00004 0.07932 D91 0.08231 -0.00000 0.00000 -0.00004 -0.00004 0.08227 D92 -3.05952 -0.00000 0.00000 -0.00004 -0.00004 -3.05956 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000028 0.000004 NO Predicted change in Energy=-5.549228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568440 2.601291 2 9 0 -3.556836 -0.948652 1.732514 3 9 0 -6.924167 -0.956233 -1.508446 4 8 0 -0.782464 0.317884 -1.213054 5 7 0 -2.185526 1.986125 0.811789 6 7 0 1.563814 -1.043258 0.235922 7 7 0 -1.977178 2.728120 -0.296773 8 7 0 -3.800001 3.456462 0.806352 9 7 0 8.661268 0.770434 -1.745186 10 6 0 -1.503149 -0.183670 -0.114877 11 6 0 -0.863787 -1.545500 0.272727 12 6 0 -1.377447 0.813512 1.056475 13 6 0 -2.968399 -0.395089 -0.486710 14 6 0 -0.773879 -2.473124 -0.935651 15 6 0 0.492092 -1.363906 0.888195 16 6 0 -3.929419 -0.769899 0.444901 17 6 0 -3.407404 -0.218001 -1.795943 18 6 0 2.656647 -0.934450 1.064368 19 6 0 -5.260751 -0.965015 0.137136 20 6 0 -4.734533 -0.403531 -2.158106 21 6 0 -3.281074 2.423660 1.445429 22 6 0 2.397080 -1.182580 2.384948 23 6 0 -5.637961 -0.774181 -1.180006 24 6 0 3.953445 -0.572926 0.482728 25 6 0 -2.970392 3.596939 -0.251926 26 6 0 5.120795 -0.537331 1.252853 27 6 0 4.031255 -0.254718 -0.876994 28 6 0 6.331898 -0.191486 0.686088 29 6 0 5.237757 0.091786 -1.455203 30 6 0 6.396823 0.125680 -0.674846 31 6 0 7.646059 0.481564 -1.265315 32 1 0 -1.518432 -1.986329 1.025269 33 1 0 -0.334423 1.113624 1.139841 34 1 0 -1.701177 0.378207 1.996740 35 1 0 -0.098824 -2.050026 -1.675098 36 1 0 -1.754759 -2.608247 -1.388295 37 1 0 -0.394633 -3.447266 -0.632376 38 1 0 -1.022498 1.255037 -1.303282 39 1 0 -2.679153 0.066407 -2.540510 40 1 0 -5.972090 -1.251233 0.896115 41 1 0 -5.068067 -0.265279 -3.175531 42 1 0 -3.649199 1.970897 2.350795 43 1 0 3.071651 -1.160819 3.223303 44 1 0 -3.091779 4.355842 -1.006462 45 1 0 5.088251 -0.786797 2.303851 46 1 0 3.129422 -0.282626 -1.469899 47 1 0 7.228751 -0.167704 1.287758 48 1 0 5.289372 0.336952 -2.506117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.520999 4.240003 6.279423 0.000000 5 N 4.941964 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335710 8.665808 3.075266 4.854517 7 N 5.853835 4.486868 6.286121 2.841857 1.350139 8 N 7.008924 4.507985 5.881377 4.799396 2.183677 9 N 9.329283 12.819194 15.682577 9.469533 11.210218 10 C 3.787825 2.866301 5.650339 1.406036 2.456087 11 C 2.830142 3.120852 6.344133 2.384609 3.809194 12 C 3.544477 2.883052 6.362148 2.398002 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145837 6.360432 2.804773 4.993115 15 C 1.743645 4.156817 7.804550 2.977946 4.289311 16 C 5.209062 1.352301 3.580335 3.719599 3.281988 17 C 6.196665 3.606410 3.604895 2.741758 3.626489 18 C 2.533757 6.249320 9.920275 4.310740 5.660406 19 C 6.519253 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585649 21 C 5.786111 3.395725 5.781106 4.212467 1.339089 22 C 1.710648 5.994123 10.104227 5.030558 5.789284 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971891 7.622825 11.064997 5.108626 6.659129 25 C 6.973041 4.994429 6.159753 4.057462 2.083800 26 C 4.693865 8.700605 12.364520 6.454499 7.742396 27 C 4.962489 8.054204 10.996006 4.859290 6.820685 28 C 6.064790 9.972732 13.458235 7.381081 8.792287 29 C 6.276923 9.412168 12.207112 6.029330 7.989550 30 C 6.749112 10.296840 13.390826 7.201998 8.906630 31 C 8.172087 11.684920 14.643014 8.430274 10.160617 32 H 2.789244 2.394172 6.058283 3.295624 4.033731 33 H 3.239388 3.871459 7.397464 2.523898 2.072549 34 H 3.183840 2.296484 6.430140 3.339230 2.055263 35 H 4.385297 4.978222 6.914439 2.507558 5.179716 36 H 4.821295 3.967516 5.428293 3.088415 5.112160 37 H 3.909537 4.672826 7.043263 3.829354 5.900394 38 H 5.132291 4.527159 6.305673 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328692 3.894470 40 H 6.937034 2.573825 2.602958 5.817469 4.982536 41 H 8.298025 5.180707 2.588763 4.749504 5.410784 42 H 5.647592 2.985727 5.846986 4.863295 2.123937 43 H 2.442975 6.797375 11.061089 6.059871 6.584570 44 H 7.926598 5.987982 6.569424 4.656256 3.121360 45 H 4.423411 8.665457 12.603988 6.932116 7.926107 46 H 4.890315 7.443459 10.076204 3.966035 6.213052 47 H 6.762498 10.822965 14.448032 8.406511 9.669237 48 H 7.097246 9.893138 12.322265 6.208025 8.342804 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588684 10.913614 13.000320 0.000000 10 C 3.204405 2.955726 4.401676 10.338452 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573782 2.420059 3.593955 10.422426 1.543450 13 C 4.635005 3.282230 4.147049 11.755483 1.526406 14 C 2.980253 5.376712 6.881276 10.009896 2.539114 15 C 1.294938 4.924035 6.454820 8.844521 2.525885 16 C 5.504000 4.073999 4.243763 12.872239 2.558086 17 C 5.433464 3.601761 4.519707 12.109188 2.540345 18 C 1.375662 6.061308 7.812488 6.845122 4.388415 19 C 6.825729 4.960784 4.704370 14.155478 3.846243 20 C 6.768294 4.568896 4.955897 13.453483 3.829487 21 C 6.079092 2.197296 1.320752 12.471276 3.520475 22 C 2.309125 6.451306 7.900410 7.753214 4.739064 23 C 7.344578 5.142718 5.022157 14.393514 4.310438 24 C 2.447951 6.832044 8.743948 5.378831 5.503005 25 C 6.506031 1.320352 1.352013 12.062938 4.057658 26 C 3.733928 7.965283 9.784187 4.820108 6.772915 27 C 2.819333 6.733146 8.828084 4.820967 5.587083 28 C 4.864442 8.861764 10.769279 3.501764 7.875885 29 C 4.200724 7.768366 9.905389 3.502154 6.878383 30 C 5.055086 8.777217 10.828817 2.586319 7.925832 31 C 6.447673 9.929339 12.006419 1.159471 9.245217 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012061 2.714609 4.196466 9.453233 2.150165 34 H 3.972557 3.295220 3.911232 11.024343 2.194048 35 H 2.725793 5.315889 7.083623 9.203213 2.808861 36 H 4.012505 5.451395 6.766105 10.956116 2.750177 37 H 3.220048 6.383766 7.831214 10.051701 3.485350 38 H 3.786861 2.023475 4.124482 9.705950 1.926969 39 H 5.190635 3.551316 4.893900 11.390055 2.707253 40 H 7.567626 5.763468 5.185405 15.006625 4.704597 41 H 7.498340 5.176995 5.595957 13.842444 4.699245 42 H 6.382266 3.221592 2.148243 13.029420 3.915000 43 H 3.348409 7.280485 8.624414 7.723953 5.746917 44 H 7.236598 2.096538 2.144005 12.309955 4.891405 45 H 4.094357 8.308921 9.962367 5.620154 7.047024 46 H 2.437111 6.043028 8.196279 5.637911 4.827690 47 H 5.827904 9.779860 11.618937 3.482953 8.843851 48 H 4.827374 7.962514 10.164668 3.483764 7.219932 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842438 4.483204 17 C 3.537179 3.649799 1.392184 3.572273 4.870705 18 C 3.659718 4.396515 5.859855 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711234 4.804660 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431658 5.994502 5.375216 22 C 3.902107 4.471720 6.136361 4.769367 2.429429 23 C 5.049565 5.067011 2.784050 5.158043 6.496367 24 C 4.918915 5.538033 6.991664 5.288681 3.573656 25 C 5.581910 3.463647 3.998927 6.491364 6.156188 26 C 6.147542 6.640066 8.275347 6.579059 4.716046 27 C 5.191283 5.842386 7.011931 5.292833 4.107538 28 C 7.333629 7.783393 9.376163 7.637276 5.959761 29 C 6.549449 7.112688 8.277440 6.556559 5.489252 30 C 7.510473 7.994364 9.381577 7.631564 6.287115 31 C 8.882119 9.323334 10.679019 8.929401 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735695 39 H 3.715925 3.897552 2.124791 3.557366 4.884527 40 H 5.154607 5.039805 3.415750 5.645333 6.465169 41 H 5.586181 5.717897 3.413973 5.322752 6.973968 42 H 4.943878 2.859311 3.756702 6.230369 5.514562 43 H 4.933715 5.328001 7.129708 5.814391 3.485412 44 H 6.436312 4.443281 4.780870 7.211966 7.010662 45 H 6.334654 6.776590 8.535237 6.906709 4.843739 46 H 4.536223 5.281662 6.177599 4.507711 3.699362 47 H 8.271504 8.665040 10.352889 8.619779 6.853694 48 H 7.009063 7.574011 8.532565 6.864831 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408846 4.183399 6.832177 4.136891 4.805312 22 C 6.630135 7.218192 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885416 7.713651 1.466523 9.229008 9.082052 25 C 4.524884 4.138687 7.343683 5.119427 4.769641 26 C 9.089183 9.062411 2.503048 10.450083 10.429767 27 C 8.086109 7.495296 2.473958 9.374133 8.860161 28 C 10.280437 10.050631 3.768629 11.631390 11.428050 29 C 9.401597 8.657417 3.750136 10.671038 10.009295 30 C 10.425315 9.874099 4.258833 11.736608 11.242207 31 C 11.767867 11.088281 5.685661 13.063124 12.444257 32 H 2.762135 3.828112 4.305725 3.979550 4.794000 33 H 4.117597 4.453680 3.625852 5.440117 5.704313 34 H 2.948121 4.201324 4.645753 4.234730 5.203376 35 H 4.561423 3.783863 4.042500 5.577359 4.943080 36 H 3.386632 2.934397 5.317674 4.161626 3.785821 37 H 4.563281 4.567147 4.301569 5.516596 5.516059 38 H 3.950532 2.846107 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350062 4.695229 7.061135 4.014593 5.210187 43 H 7.542368 8.249842 2.210085 8.887727 9.511549 44 H 5.392710 4.652197 8.082075 5.858649 5.164935 45 H 9.207299 9.450290 2.733279 10.574888 10.795510 46 H 7.330153 6.545271 2.659115 8.569902 7.894938 47 H 11.206151 11.074273 4.641329 12.567709 12.451898 48 H 9.742676 8.743353 4.614766 10.953858 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761724 8.799862 0.000000 24 C 7.889524 2.532270 9.736543 0.000000 25 C 2.086654 7.655499 5.204224 8.115849 0.000000 26 C 8.910440 3.019372 11.032938 1.398951 9.209986 27 C 8.126347 3.764535 9.687900 1.398626 8.015549 28 C 9.991237 4.398999 12.128453 2.417414 10.087846 29 C 9.296331 4.943704 10.913610 2.418031 9.005980 30 C 10.170446 5.203060 12.078948 2.792512 9.998661 31 C 11.424627 6.606480 13.343514 4.219360 11.110425 32 H 4.767750 4.222082 4.827325 5.677455 5.908663 33 H 3.239186 3.779412 6.088762 4.654252 3.879716 34 H 2.642706 4.402553 5.188255 5.930568 4.126456 35 H 6.314924 4.844170 5.705693 4.822751 6.493037 36 H 5.973249 5.788580 4.299586 6.342464 6.424440 37 H 6.864152 4.693262 5.910818 5.330204 7.509999 38 H 3.744630 5.589144 5.043354 5.593862 3.222444 39 H 4.669761 7.182496 3.363348 7.317108 4.217475 40 H 4.587827 8.500844 2.156269 9.957271 5.816611 41 H 5.637110 9.353544 2.136792 9.739876 5.278677 42 H 1.077124 6.819317 4.894608 8.231701 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439180 44 H 3.127448 8.503139 5.729773 8.726147 1.077030 45 H 9.004971 2.721327 11.277812 2.156389 9.523175 46 H 7.544374 4.025678 8.785936 2.139168 7.330908 47 H 10.825731 5.057553 13.115257 3.397044 10.980240 48 H 9.665485 5.881909 11.063444 3.397907 9.161473 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060037 7.491154 8.366734 33 H 5.700686 4.999913 6.808013 6.231179 7.041221 34 H 6.923213 6.443580 8.159207 7.755434 8.531046 35 H 6.172971 4.573583 7.098138 5.754547 6.922979 36 H 7.650986 6.267255 8.691250 7.495994 8.627379 37 H 6.514733 5.462663 7.588457 6.702667 7.674088 38 H 6.891041 5.291645 7.754816 6.369225 7.531050 39 H 8.694439 6.920981 9.574784 7.990995 9.265935 40 H 11.121556 10.208030 12.351329 11.532262 12.544076 41 H 11.112943 9.385151 12.036476 10.454522 11.740953 42 H 9.187463 8.623303 10.347437 9.848587 10.652788 43 H 2.910395 4.307470 4.243381 5.305605 5.282747 44 H 9.823137 8.485968 10.599463 9.368283 10.394124 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358969 3.320349 0.000000 34 H 9.900632 2.562847 1.772888 0.000000 35 H 8.158436 3.051447 4.241235 4.684683 0.000000 36 H 9.896334 2.503582 4.718172 4.514448 1.770872 37 H 8.971568 2.478920 4.893475 4.822194 1.768347 38 H 8.703079 4.021760 2.542104 3.481319 3.451791 39 H 10.411939 4.275018 4.487695 4.651913 3.447654 40 H 13.897063 4.515764 6.118435 4.701825 6.460995 41 H 12.878497 5.762694 6.552190 6.205031 5.489080 42 H 11.953126 4.685811 3.631675 2.541024 6.706772 43 H 6.615914 5.155742 4.595133 5.162649 5.902283 44 H 11.418327 6.842988 4.766719 5.174416 7.102113 45 H 4.570566 6.835342 5.862756 6.895497 6.658343 46 H 4.585395 5.543556 4.556147 5.982389 3.686107 47 H 2.667186 8.938093 7.672371 8.974647 8.124962 48 H 2.667297 8.013396 6.747095 8.315359 5.951547 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055466 4.604986 2.384969 0.000000 40 H 4.984566 6.186022 5.968014 4.938623 0.000000 41 H 4.434154 6.199489 4.709915 2.494029 4.285751 42 H 6.207918 6.989134 4.556785 5.337877 4.230135 43 H 6.830528 5.666500 6.564174 8.234037 9.338803 44 H 7.101546 8.264565 3.739655 4.574147 6.584473 45 H 7.986013 6.764727 7.383884 9.193930 11.159237 46 H 5.410212 4.809922 4.430645 5.916720 9.453769 47 H 9.686122 8.518123 8.764747 10.624359 13.251024 48 H 7.716444 7.080899 6.490716 7.973190 11.870891 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465838 0.000000 44 H 5.474060 4.155701 9.290443 0.000000 45 H 11.551900 9.162429 2.247656 10.213609 0.000000 46 H 8.373071 8.100973 4.775008 7.773899 4.281633 47 H 13.082133 11.137031 4.691918 11.499533 2.448972 48 H 10.396506 10.303272 6.323596 9.415102 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899124 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648417249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250222380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000003246 -0.000002154 2 9 0.000000386 -0.000003458 -0.000000861 3 9 0.000000147 -0.000000146 -0.000000592 4 8 -0.000000200 0.000001366 0.000000599 5 7 -0.000000372 -0.000001737 0.000002804 6 7 0.000000423 0.000000205 -0.000001568 7 7 -0.000001268 -0.000000512 0.000004049 8 7 -0.000001370 -0.000002261 0.000004790 9 7 -0.000000303 0.000005169 0.000000428 10 6 0.000000087 -0.000000280 0.000000006 11 6 0.000000470 -0.000000593 -0.000001924 12 6 -0.000000264 -0.000001719 0.000001401 13 6 0.000000041 -0.000000297 -0.000000265 14 6 0.000000661 0.000000983 -0.000003183 15 6 0.000000252 -0.000001142 -0.000001549 16 6 0.000000258 -0.000001868 -0.000000526 17 6 -0.000000115 0.000001329 0.000000121 18 6 0.000000420 -0.000000606 -0.000001098 19 6 0.000000278 -0.000001841 -0.000000731 20 6 -0.000000066 0.000001415 -0.000000009 21 6 -0.000000436 -0.000003044 0.000003817 22 6 0.000000554 -0.000002504 -0.000001716 23 6 0.000000128 -0.000000148 -0.000000592 24 6 0.000000207 0.000000587 -0.000000914 25 6 -0.000000856 -0.000000354 0.000005478 26 6 0.000000285 -0.000000111 -0.000001015 27 6 -0.000000027 0.000002478 -0.000000563 28 6 0.000000084 0.000001066 -0.000000732 29 6 -0.000000082 0.000003662 -0.000000126 30 6 0.000000036 0.000002991 -0.000000196 31 6 -0.000000626 0.000003938 0.000000364 32 1 0.000000665 -0.000001892 -0.000002428 33 1 -0.000000308 -0.000001672 0.000001710 34 1 0.000000021 -0.000003266 0.000000758 35 1 0.000000490 0.000002244 -0.000002645 36 1 0.000000681 0.000001334 -0.000003259 37 1 0.000001003 0.000000723 -0.000004500 38 1 -0.000000554 0.000001412 0.000001910 39 1 -0.000000269 0.000002587 0.000000460 40 1 0.000000414 -0.000003100 -0.000001073 41 1 -0.000000191 0.000002696 0.000000187 42 1 -0.000000511 -0.000004388 0.000003173 43 1 0.000000563 -0.000003410 -0.000001750 44 1 -0.000001505 0.000000379 0.000006276 45 1 0.000000390 -0.000001559 -0.000001355 46 1 -0.000000077 0.000003004 -0.000000507 47 1 0.000000085 0.000000492 -0.000000681 48 1 -0.000000365 0.000005091 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001871 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 0.000000065 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 19 20 86 DE= 1.05D-11 DEPred=-5.55D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00111 0.00253 0.00336 0.00411 0.00640 Eigenvalues --- 0.00786 0.00993 0.01377 0.01528 0.01589 Eigenvalues --- 0.01730 0.01871 0.01954 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02194 0.02225 0.02236 Eigenvalues --- 0.02237 0.02245 0.02259 0.02284 0.02294 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02504 Eigenvalues --- 0.02534 0.02543 0.02944 0.03213 0.04045 Eigenvalues --- 0.04937 0.04978 0.05178 0.05541 0.05671 Eigenvalues --- 0.05753 0.05862 0.05973 0.06323 0.06568 Eigenvalues --- 0.07713 0.08231 0.08520 0.09283 0.12294 Eigenvalues --- 0.15040 0.15318 0.15534 0.15889 0.15993 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16035 0.16068 0.16107 0.16741 0.17323 Eigenvalues --- 0.17855 0.19659 0.20420 0.21967 0.22077 Eigenvalues --- 0.22599 0.23017 0.23161 0.23913 0.24061 Eigenvalues --- 0.24242 0.24583 0.24740 0.25003 0.25056 Eigenvalues --- 0.25198 0.25887 0.26683 0.27158 0.27959 Eigenvalues --- 0.28858 0.29460 0.30042 0.30669 0.31811 Eigenvalues --- 0.33293 0.34172 0.34216 0.34891 0.34977 Eigenvalues --- 0.35061 0.35100 0.35381 0.35642 0.35797 Eigenvalues --- 0.35939 0.35951 0.35982 0.36042 0.36074 Eigenvalues --- 0.36169 0.36393 0.36548 0.36641 0.36938 Eigenvalues --- 0.37399 0.41604 0.42505 0.43028 0.43289 Eigenvalues --- 0.43693 0.44597 0.45986 0.46304 0.47071 Eigenvalues --- 0.47256 0.47523 0.48151 0.48363 0.48379 Eigenvalues --- 0.48690 0.49992 0.50526 0.51132 0.53088 Eigenvalues --- 0.53495 0.53959 0.56123 0.57290 0.61022 Eigenvalues --- 0.64513 0.66130 1.28154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.59482745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21211 0.78789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 0.00000 -0.00000 1.91262 A5 2.26863 0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 0.00000 0.00000 1.89513 A36 1.98676 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.618921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568451 2.601293 2 9 0 -3.556836 -0.948636 1.732520 3 9 0 -6.924169 -0.956233 -1.508439 4 8 0 -0.782463 0.317871 -1.213061 5 7 0 -2.185517 1.986127 0.811777 6 7 0 1.563811 -1.043260 0.235925 7 7 0 -1.977171 2.728115 -0.296791 8 7 0 -3.799986 3.456470 0.806338 9 7 0 8.661257 0.770463 -1.745182 10 6 0 -1.503147 -0.183675 -0.114879 11 6 0 -0.863789 -1.545505 0.272732 12 6 0 -1.377441 0.813513 1.056467 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773883 -2.473134 -0.935642 15 6 0 0.492090 -1.363911 0.888199 16 6 0 -3.929419 -0.769892 0.444905 17 6 0 -3.407404 -0.218013 -1.795944 18 6 0 2.656645 -0.934455 1.064370 19 6 0 -5.260752 -0.965006 0.137143 20 6 0 -4.734534 -0.403542 -2.158105 21 6 0 -3.281060 2.423670 1.445419 22 6 0 2.397080 -1.182591 2.384950 23 6 0 -5.637962 -0.774182 -1.180001 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970380 3.596939 -0.251944 26 6 0 5.120798 -0.537366 1.252847 27 6 0 4.031243 -0.254677 -0.876982 28 6 0 6.331900 -0.191515 0.686082 29 6 0 5.237743 0.091834 -1.455190 30 6 0 6.396816 0.125694 -0.674842 31 6 0 7.646049 0.481585 -1.265311 32 1 0 -1.518436 -1.986328 1.025275 33 1 0 -0.334416 1.113623 1.139830 34 1 0 -1.701171 0.378214 1.996735 35 1 0 -0.098826 -2.050043 -1.675091 36 1 0 -1.754763 -2.608256 -1.388286 37 1 0 -0.394641 -3.447276 -0.632362 38 1 0 -1.022497 1.255023 -1.303295 39 1 0 -2.679152 0.066386 -2.540514 40 1 0 -5.972092 -1.251216 0.896124 41 1 0 -5.068068 -0.265298 -3.175530 42 1 0 -3.649184 1.970913 2.350788 43 1 0 3.071652 -1.160830 3.223305 44 1 0 -3.091768 4.355838 -1.006484 45 1 0 5.088261 -0.786868 2.303837 46 1 0 3.129404 -0.282559 -1.469880 47 1 0 7.228758 -0.167761 1.287745 48 1 0 5.289351 0.337034 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521006 4.240003 6.279423 0.000000 5 N 4.941974 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075263 4.854509 7 N 5.853847 4.486863 6.286120 2.841858 1.350139 8 N 7.008933 4.507981 5.881383 4.799398 2.183677 9 N 9.329282 12.819185 15.682571 9.469521 11.210191 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249318 9.920274 4.310740 5.660402 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786120 3.395722 5.781112 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030563 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622821 11.064995 5.108622 6.659118 25 C 6.973051 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700607 12.364521 6.454504 7.742403 27 C 4.962488 8.054192 10.995998 4.859272 6.820646 28 C 6.064790 9.972731 13.458235 7.381082 8.792288 29 C 6.276922 9.412156 12.207104 6.029311 7.989510 30 C 6.749112 10.296832 13.390821 7.201990 8.906609 31 C 8.172087 11.684911 14.643009 8.430264 10.160593 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239400 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978226 6.914442 2.507558 5.179716 36 H 4.821292 3.967522 5.428294 3.088412 5.112161 37 H 3.909530 4.672830 7.043263 3.829354 5.900394 38 H 5.132301 4.527158 6.305670 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894475 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647598 2.985725 5.846994 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059876 6.584576 44 H 7.926609 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665464 12.603992 6.932129 7.926134 46 H 4.890313 7.443442 10.076193 3.966003 6.212993 47 H 6.762498 10.822967 14.448034 8.406517 9.669248 48 H 7.097245 9.893121 12.322254 6.207997 8.342748 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024476 2.251677 0.000000 9 N 7.588683 10.913587 13.000287 0.000000 10 C 3.204401 2.955725 4.401678 10.338442 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573774 2.420059 3.593955 10.422406 1.543450 13 C 4.635003 3.282229 4.147053 11.755474 1.526407 14 C 2.980256 5.376712 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073996 4.243763 12.872230 2.558087 17 C 5.433461 3.601763 4.519715 12.109180 2.540345 18 C 1.375662 6.061306 7.812483 6.845122 4.388414 19 C 6.825727 4.960781 4.704371 14.155470 3.846244 20 C 6.768292 4.568897 4.955906 13.453476 3.829488 21 C 6.079084 2.197296 1.320752 12.471246 3.520476 22 C 2.309125 6.451312 7.900414 7.753214 4.739067 23 C 7.344576 5.142717 5.022163 14.393507 4.310439 24 C 2.447950 6.832035 8.743935 5.378830 5.503001 25 C 6.506024 1.320352 1.352012 12.062906 4.057659 26 C 3.733927 7.965294 9.784196 4.820108 6.772918 27 C 2.819334 6.733105 8.828042 4.820966 5.587067 28 C 4.864441 8.861768 10.769279 3.501764 7.875885 29 C 4.200724 7.768323 9.905343 3.502154 6.878367 30 C 5.055085 8.777196 10.828792 2.586319 7.925824 31 C 6.447673 9.929315 12.006389 1.159471 9.245207 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012051 2.714610 4.196466 9.453210 2.150165 34 H 3.972549 3.295220 3.911232 11.024324 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451393 6.766108 10.956121 2.750176 37 H 3.220055 6.383766 7.831216 10.051716 3.485350 38 H 3.786858 2.023476 4.124484 9.705934 1.926969 39 H 5.190633 3.551320 4.893910 11.390047 2.707253 40 H 7.567625 5.763464 5.185404 15.006618 4.704597 41 H 7.498338 5.176998 5.595968 13.842437 4.699245 42 H 6.382257 3.221592 2.148243 13.029390 3.915002 43 H 3.348409 7.280493 8.624418 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309922 4.891406 45 H 4.094354 8.308953 9.962397 5.620154 7.047034 46 H 2.437113 6.042963 8.196216 5.637911 4.827664 47 H 5.827902 9.779876 11.618950 3.482954 8.843855 48 H 4.827374 7.962452 10.164603 3.483763 7.219909 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396511 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538023 6.991660 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640071 8.275349 6.579054 4.716045 27 C 5.191283 5.842355 7.011919 5.292847 4.107538 28 C 7.333627 7.783393 9.376163 7.637273 5.959760 29 C 6.549449 7.112657 8.277427 6.556572 5.489252 30 C 7.510472 7.994348 9.381570 7.631569 6.287114 31 C 8.882118 9.323315 10.679011 8.929407 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230372 5.514560 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776610 8.535244 6.906696 4.843737 46 H 4.536223 5.281615 6.177579 4.507736 3.699363 47 H 8.271502 8.665047 10.352892 8.619772 6.853693 48 H 7.009064 7.573969 8.532547 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183406 6.832170 4.136894 4.805320 22 C 6.630135 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885413 7.713648 1.466523 9.229005 9.082050 25 C 4.524883 4.138693 7.343680 5.119426 4.769647 26 C 9.089185 9.062413 2.503048 10.450084 10.429769 27 C 8.086098 7.495285 2.473957 9.374123 8.860151 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401585 8.657406 3.750136 10.671028 10.009285 30 C 10.425308 9.874094 4.258832 11.736603 11.242202 31 C 11.767859 11.088274 5.685661 13.063117 12.444251 32 H 2.762135 3.828109 4.305725 3.979549 4.793997 33 H 4.117597 4.453681 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645747 4.234730 5.203377 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386636 2.934394 5.317674 4.161630 3.785818 37 H 4.563283 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695236 7.061127 4.014598 5.210196 43 H 7.542369 8.249844 2.210084 8.887728 9.511551 44 H 5.392708 4.652203 8.082072 5.858648 5.164941 45 H 9.207305 9.450297 2.733279 10.574893 10.795516 46 H 7.330136 6.545253 2.659115 8.569888 7.894924 47 H 11.206153 11.074277 4.641329 12.567711 12.451901 48 H 9.742660 8.743336 4.614766 10.953844 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889511 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204227 8.115839 0.000000 26 C 8.910446 3.019373 11.032940 1.398951 9.209997 27 C 8.126307 3.764533 9.687891 1.398626 8.015506 28 C 9.991236 4.398999 12.128453 2.417414 10.087849 29 C 9.296289 4.943703 10.913600 2.418031 9.005934 30 C 10.170422 5.203059 12.078943 2.792512 9.998637 31 C 11.424599 6.606479 13.343508 4.219359 11.110397 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239185 3.779417 6.088763 4.654240 3.879717 34 H 2.642705 4.402554 5.188256 5.930558 4.126456 35 H 6.314927 4.844167 5.705696 4.822752 6.493040 36 H 5.973253 5.788578 4.299587 6.342466 6.424441 37 H 6.864153 4.693259 5.910817 5.330211 7.510001 38 H 3.744632 5.589152 5.043352 5.593858 3.222446 39 H 4.669769 7.182498 3.363347 7.317105 4.217484 40 H 4.587827 8.500844 2.156269 9.957268 5.816608 41 H 5.637119 9.353545 2.136792 9.739874 5.278685 42 H 1.077124 6.819316 4.894615 8.231687 3.143079 43 H 7.507761 1.076271 9.767086 2.938355 8.439187 44 H 3.127449 8.503145 5.729775 8.726137 1.077030 45 H 9.004997 2.721328 11.277817 2.156389 9.523207 46 H 7.544315 4.025676 8.785923 2.139168 7.330842 47 H 10.825740 5.057554 13.115259 3.397043 10.980256 48 H 9.665427 5.881907 11.063431 3.397907 9.161405 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491156 8.366734 33 H 5.700692 4.999875 6.808013 6.231142 7.041201 34 H 6.923216 6.443552 8.159205 7.755406 8.531030 35 H 6.172964 4.573596 7.098134 5.754560 6.922983 36 H 7.650981 6.267267 8.691246 7.496006 8.627382 37 H 6.514726 5.462690 7.588454 6.702693 7.674100 38 H 6.891051 5.291618 7.754821 6.369197 7.531038 39 H 8.694442 6.920970 9.574785 7.990982 9.265929 40 H 11.121557 10.208021 12.351328 11.532253 12.544070 41 H 11.112945 9.385142 12.036477 10.454513 11.740949 42 H 9.187466 8.623265 10.347433 9.848547 10.652764 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823149 8.485924 10.599468 9.368234 10.394100 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358947 3.320350 0.000000 34 H 9.900614 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241233 4.684682 0.000000 36 H 9.896338 2.503582 4.718171 4.514448 1.770872 37 H 8.971582 2.478920 4.893474 4.822193 1.768347 38 H 8.703065 4.021760 2.542107 3.481320 3.451791 39 H 10.411932 4.275014 4.487697 4.651915 3.447653 40 H 13.897056 4.515764 6.118435 4.701824 6.461000 41 H 12.878492 5.762691 6.552192 6.205033 5.489080 42 H 11.953098 4.685812 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595139 5.162651 5.902279 44 H 11.418298 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835339 5.862781 6.895514 6.658329 46 H 4.585395 5.543559 4.556090 5.982348 3.686134 47 H 2.667186 8.938091 7.672380 8.974652 8.124953 48 H 2.667297 8.013399 6.747046 8.315322 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055459 4.604982 2.384969 0.000000 40 H 4.984571 6.186025 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207922 6.989135 4.556787 5.337885 4.230137 43 H 6.830527 5.666497 6.564183 8.234040 9.338803 44 H 7.101546 8.264566 3.739657 4.574156 6.584469 45 H 7.986001 6.764706 7.383906 9.193937 11.159242 46 H 5.410232 4.809966 4.430597 5.916701 9.453756 47 H 9.686115 8.518113 8.764759 10.624363 13.251026 48 H 7.716461 7.080936 6.490675 7.973172 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392406 7.465838 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551905 9.162451 2.247661 10.213644 0.000000 46 H 8.373058 8.100919 4.775005 7.773831 4.281633 47 H 13.082136 11.137038 4.691920 11.499552 2.448972 48 H 10.396493 10.303218 6.323593 9.415029 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651034281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252839450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2652 3. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003282 -0.000002032 2 9 0.000000398 -0.000003471 -0.000000882 3 9 0.000000153 -0.000000141 -0.000000618 4 8 -0.000000226 0.000001385 0.000000630 5 7 -0.000000651 -0.000001798 0.000003131 6 7 0.000000263 0.000000151 -0.000001345 7 7 -0.000000917 -0.000000292 0.000003840 8 7 -0.000001107 -0.000002477 0.000005095 9 7 -0.000000410 0.000005081 0.000000493 10 6 0.000000014 -0.000000342 0.000000007 11 6 0.000000475 -0.000000656 -0.000001875 12 6 -0.000000177 -0.000001905 0.000001339 13 6 0.000000040 -0.000000278 -0.000000130 14 6 0.000000678 0.000001030 -0.000003154 15 6 0.000000564 -0.000001045 -0.000001818 16 6 0.000000223 -0.000001843 -0.000000618 17 6 -0.000000082 0.000001360 0.000000120 18 6 0.000000283 -0.000000595 -0.000001450 19 6 0.000000319 -0.000001845 -0.000000755 20 6 -0.000000092 0.000001431 -0.000000056 21 6 -0.000000673 -0.000002902 0.000003670 22 6 0.000000544 -0.000002505 -0.000001601 23 6 0.000000106 -0.000000191 -0.000000425 24 6 0.000000185 0.000000597 -0.000000978 25 6 -0.000001125 -0.000000435 0.000005353 26 6 0.000000270 -0.000000085 -0.000000957 27 6 -0.000000008 0.000002461 -0.000000577 28 6 0.000000106 0.000001086 -0.000000690 29 6 -0.000000128 0.000003604 -0.000000106 30 6 -0.000000110 0.000002934 -0.000000246 31 6 -0.000000348 0.000004109 0.000000216 32 1 0.000000679 -0.000001871 -0.000002443 33 1 -0.000000289 -0.000001647 0.000001669 34 1 0.000000012 -0.000003238 0.000000772 35 1 0.000000476 0.000002230 -0.000002628 36 1 0.000000682 0.000001322 -0.000003261 37 1 0.000001003 0.000000732 -0.000004508 38 1 -0.000000530 0.000001459 0.000001911 39 1 -0.000000247 0.000002601 0.000000427 40 1 0.000000438 -0.000003100 -0.000001098 41 1 -0.000000201 0.000002707 0.000000168 42 1 -0.000000448 -0.000004327 0.000003057 43 1 0.000000613 -0.000003406 -0.000001658 44 1 -0.000001481 0.000000378 0.000006278 45 1 0.000000390 -0.000001520 -0.000001319 46 1 -0.000000060 0.000002961 -0.000000482 47 1 0.000000117 0.000000533 -0.000000653 48 1 -0.000000344 0.000005044 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000023 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 19 20 87 DE= -2.86D-11 DEPred=-2.62D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00124 0.00237 0.00326 0.00363 0.00635 Eigenvalues --- 0.00793 0.00988 0.01386 0.01517 0.01590 Eigenvalues --- 0.01733 0.01870 0.01953 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02285 0.02295 Eigenvalues --- 0.02299 0.02317 0.02322 0.02334 0.02501 Eigenvalues --- 0.02535 0.02543 0.02885 0.03218 0.04068 Eigenvalues --- 0.04934 0.04973 0.05208 0.05543 0.05673 Eigenvalues --- 0.05755 0.05840 0.05971 0.06325 0.06586 Eigenvalues --- 0.07719 0.08236 0.08537 0.09318 0.12312 Eigenvalues --- 0.15097 0.15302 0.15555 0.15882 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16034 0.16068 0.16110 0.16726 0.17346 Eigenvalues --- 0.17923 0.19747 0.20409 0.21982 0.22080 Eigenvalues --- 0.22607 0.23155 0.23164 0.24050 0.24054 Eigenvalues --- 0.24212 0.24620 0.24739 0.24999 0.25052 Eigenvalues --- 0.25216 0.25888 0.26684 0.27175 0.28013 Eigenvalues --- 0.28901 0.29452 0.30062 0.30656 0.31973 Eigenvalues --- 0.33307 0.34137 0.34273 0.34901 0.34977 Eigenvalues --- 0.35065 0.35116 0.35389 0.35635 0.35794 Eigenvalues --- 0.35939 0.35946 0.35973 0.36040 0.36075 Eigenvalues --- 0.36163 0.36392 0.36544 0.36662 0.36916 Eigenvalues --- 0.37434 0.41566 0.42491 0.43041 0.43406 Eigenvalues --- 0.43771 0.44666 0.46104 0.46397 0.47064 Eigenvalues --- 0.47270 0.47522 0.48151 0.48359 0.48386 Eigenvalues --- 0.48674 0.50029 0.50531 0.50936 0.53087 Eigenvalues --- 0.53515 0.54006 0.56089 0.57272 0.61161 Eigenvalues --- 0.64529 0.66211 1.28161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.36700552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78347 0.21653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 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-3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000005 0.000004 NO Predicted change in Energy=-2.218082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568447 2.601293 2 9 0 -3.556836 -0.948639 1.732518 3 9 0 -6.924169 -0.956233 -1.508441 4 8 0 -0.782463 0.317874 -1.213059 5 7 0 -2.185520 1.986127 0.811780 6 7 0 1.563812 -1.043259 0.235925 7 7 0 -1.977173 2.728117 -0.296786 8 7 0 -3.799991 3.456466 0.806341 9 7 0 8.661260 0.770455 -1.745183 10 6 0 -1.503147 -0.183673 -0.114879 11 6 0 -0.863788 -1.545503 0.272731 12 6 0 -1.377442 0.813513 1.056469 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935643 15 6 0 0.492091 -1.363909 0.888199 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407403 -0.218010 -1.795944 18 6 0 2.656646 -0.934453 1.064370 19 6 0 -5.260752 -0.965007 0.137141 20 6 0 -4.734534 -0.403540 -2.158105 21 6 0 -3.281065 2.423666 1.445421 22 6 0 2.397081 -1.182588 2.384950 23 6 0 -5.637962 -0.774182 -1.180003 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970383 3.596939 -0.251939 26 6 0 5.120798 -0.537359 1.252848 27 6 0 4.031246 -0.254686 -0.876984 28 6 0 6.331900 -0.191509 0.686083 29 6 0 5.237746 0.091823 -1.455193 30 6 0 6.396818 0.125691 -0.674843 31 6 0 7.646052 0.481579 -1.265312 32 1 0 -1.518435 -1.986328 1.025274 33 1 0 -0.334418 1.113624 1.139833 34 1 0 -1.701172 0.378212 1.996736 35 1 0 -0.098825 -2.050039 -1.675092 36 1 0 -1.754762 -2.608254 -1.388287 37 1 0 -0.394639 -3.447274 -0.632364 38 1 0 -1.022497 1.255027 -1.303292 39 1 0 -2.679152 0.066390 -2.540513 40 1 0 -5.972092 -1.251219 0.896121 41 1 0 -5.068067 -0.265294 -3.175531 42 1 0 -3.649189 1.970907 2.350789 43 1 0 3.071652 -1.160827 3.223304 44 1 0 -3.091771 4.355840 -1.006478 45 1 0 5.088259 -0.786853 2.303840 46 1 0 3.129408 -0.282573 -1.469884 47 1 0 7.228757 -0.167750 1.287748 48 1 0 5.289356 0.337016 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941971 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075264 4.854512 7 N 5.853844 4.486864 6.286120 2.841858 1.350139 8 N 7.008931 4.507980 5.881379 4.799397 2.183677 9 N 9.329282 12.819187 15.682573 9.469524 11.210199 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660403 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127034 4.585651 21 C 5.786117 3.395721 5.781110 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789288 23 C 7.460993 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622823 11.064995 5.108623 6.659121 25 C 6.973048 4.994425 6.159756 4.057464 2.083800 26 C 4.693866 8.700607 12.364521 6.454503 7.742403 27 C 4.962488 8.054195 10.996000 4.859276 6.820656 28 C 6.064791 9.972732 13.458235 7.381083 8.792289 29 C 6.276922 9.412159 12.207106 6.029316 7.989520 30 C 6.749112 10.296835 13.390822 7.201992 8.906615 31 C 8.172087 11.684914 14.643010 8.430266 10.160599 32 H 2.789243 2.394175 6.058281 3.295624 4.033730 33 H 3.239397 3.871458 7.397464 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914441 2.507558 5.179716 36 H 4.821293 3.967521 5.428294 3.088413 5.112160 37 H 3.909532 4.672829 7.043263 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410787 42 H 5.647596 2.985722 5.846990 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059875 6.584575 44 H 7.926606 5.987978 6.569426 4.656259 3.121360 45 H 4.423411 8.665463 12.603991 6.932127 7.926129 46 H 4.890313 7.443446 10.076196 3.966010 6.213007 47 H 6.762498 10.822968 14.448034 8.406516 9.669247 48 H 7.097245 9.893125 12.322256 6.208004 8.342762 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913595 13.000297 0.000000 10 C 3.204402 2.955725 4.401677 10.338444 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573776 2.420059 3.593955 10.422411 1.543450 13 C 4.635003 3.282229 4.147050 11.755476 1.526407 14 C 2.980255 5.376712 6.881277 10.009901 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073996 4.243761 12.872233 2.558087 17 C 5.433462 3.601763 4.519711 12.109181 2.540344 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960781 4.704368 14.155472 3.846244 20 C 6.768292 4.568897 4.955902 13.453478 3.829488 21 C 6.079086 2.197296 1.320752 12.471254 3.520475 22 C 2.309125 6.451312 7.900414 7.753214 4.739067 23 C 7.344576 5.142717 5.022159 14.393508 4.310439 24 C 2.447950 6.832038 8.743939 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062915 4.057660 26 C 3.733927 7.965293 9.784196 4.820108 6.772918 27 C 2.819334 6.733115 8.828053 4.820966 5.587070 28 C 4.864441 8.861769 10.769281 3.501764 7.875886 29 C 4.200724 7.768334 9.905355 3.502154 6.878371 30 C 5.055085 8.777202 10.828799 2.586319 7.925826 31 C 6.447673 9.929322 12.006398 1.159471 9.245210 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012054 2.714610 4.196466 9.453216 2.150165 34 H 3.972551 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083625 9.203217 2.808862 36 H 4.012507 5.451393 6.766106 10.956120 2.750176 37 H 3.220053 6.383766 7.831215 10.051712 3.485350 38 H 3.786859 2.023476 4.124483 9.705938 1.926969 39 H 5.190633 3.551319 4.893907 11.390048 2.707253 40 H 7.567625 5.763464 5.185401 15.006620 4.704597 41 H 7.498339 5.176997 5.595964 13.842438 4.699245 42 H 6.382259 3.221592 2.148243 13.029399 3.915000 43 H 3.348409 7.280492 8.624419 7.723952 5.746920 44 H 7.236594 2.096538 2.144005 12.309931 4.891406 45 H 4.094355 8.308947 9.962392 5.620154 7.047032 46 H 2.437112 6.042979 8.196231 5.637911 4.827670 47 H 5.827903 9.779875 11.618950 3.482953 8.843855 48 H 4.827374 7.962467 10.164619 3.483763 7.219914 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431659 5.994503 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538026 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640071 8.275349 6.579055 4.716045 27 C 5.191283 5.842362 7.011922 5.292844 4.107538 28 C 7.333628 7.783394 9.376164 7.637273 5.959761 29 C 6.549449 7.112665 8.277431 6.556569 5.489252 30 C 7.510472 7.994352 9.381572 7.631568 6.287114 31 C 8.882118 9.323320 10.679013 8.929406 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943877 2.859311 3.756704 6.230370 5.514560 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776607 8.535243 6.906699 4.843738 46 H 4.536223 5.281626 6.177584 4.507731 3.699363 47 H 8.271503 8.665047 10.352892 8.619773 6.853693 48 H 7.009064 7.573979 8.532551 6.864847 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183404 6.832172 4.136891 4.805317 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713649 1.466523 9.229006 9.082051 25 C 4.524884 4.138693 7.343681 5.119427 4.769647 26 C 9.089185 9.062413 2.503048 10.450084 10.429768 27 C 8.086101 7.495287 2.473957 9.374126 8.860153 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401588 8.657408 3.750136 10.671030 10.009287 30 C 10.425310 9.874095 4.258832 11.736604 11.242203 31 C 11.767861 11.088276 5.685661 13.063119 12.444252 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625849 5.440117 5.704314 34 H 2.948121 4.201325 4.645748 4.234731 5.203377 35 H 4.561426 3.783863 4.042500 5.577362 4.943081 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350062 4.695233 7.061130 4.014594 5.210192 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652203 8.082073 5.858648 5.164941 45 H 9.207305 9.450295 2.733279 10.574893 10.795515 46 H 7.330140 6.545257 2.659115 8.569891 7.894927 47 H 11.206153 11.074276 4.641329 12.567711 12.451901 48 H 9.742664 8.743340 4.614766 10.953847 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761727 8.799863 0.000000 24 C 7.889515 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204227 8.115842 0.000000 26 C 8.910446 3.019372 11.032940 1.398951 9.209996 27 C 8.126317 3.764534 9.687893 1.398626 8.015517 28 C 9.991238 4.398999 12.128454 2.417414 10.087850 29 C 9.296300 4.943703 10.913603 2.418031 9.005945 30 C 10.170429 5.203059 12.078944 2.792512 9.998644 31 C 11.424607 6.606479 13.343509 4.219359 11.110405 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779417 6.088762 4.654244 3.879716 34 H 2.642705 4.402554 5.188256 5.930561 4.126456 35 H 6.314926 4.844167 5.705695 4.822752 6.493040 36 H 5.973251 5.788579 4.299586 6.342466 6.424441 37 H 6.864152 4.693259 5.910817 5.330209 7.510001 38 H 3.744632 5.589151 5.043352 5.593860 3.222446 39 H 4.669766 7.182497 3.363347 7.317106 4.217483 40 H 4.587825 8.500845 2.156269 9.957269 5.816609 41 H 5.637116 9.353545 2.136792 9.739875 5.278685 42 H 1.077124 6.819317 4.894611 8.231692 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439185 44 H 3.127449 8.503144 5.729775 8.726140 1.077030 45 H 9.004993 2.721328 11.277816 2.156389 9.523201 46 H 7.544329 4.025677 8.785926 2.139168 7.330857 47 H 10.825740 5.057553 13.115259 3.397043 10.980254 48 H 9.665441 5.881908 11.063434 3.397907 9.161422 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700692 4.999884 6.808014 6.231151 7.041207 34 H 6.923216 6.443559 8.159206 7.755412 8.531034 35 H 6.172965 4.573594 7.098135 5.754557 6.922982 36 H 7.650982 6.267264 8.691247 7.496003 8.627382 37 H 6.514727 5.462684 7.588454 6.702688 7.674097 38 H 6.891050 5.291624 7.754820 6.369204 7.531041 39 H 8.694441 6.920972 9.574784 7.990985 9.265930 40 H 11.121558 10.208023 12.351329 11.532255 12.544072 41 H 11.112944 9.385144 12.036476 10.454515 11.740950 42 H 9.187467 8.623275 10.347436 9.848557 10.652771 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823148 8.485934 10.599468 9.368246 10.394107 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358953 3.320350 0.000000 34 H 9.900618 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703069 4.021760 2.542106 3.481320 3.451791 39 H 10.411933 4.275015 4.487696 4.651914 3.447653 40 H 13.897058 4.515764 6.118435 4.701825 6.460999 41 H 12.878493 5.762692 6.552192 6.205033 5.489080 42 H 11.953106 4.685810 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162651 5.902280 44 H 11.418307 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862776 6.895510 6.658332 46 H 4.585395 5.543558 4.556103 5.982357 3.686128 47 H 2.667185 8.938092 7.672380 8.974652 8.124955 48 H 2.667297 8.013398 6.747057 8.315331 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055461 4.604983 2.384969 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337882 4.230134 43 H 6.830527 5.666497 6.564181 8.234039 9.338804 44 H 7.101547 8.264567 3.739657 4.574155 6.584470 45 H 7.986003 6.764710 7.383902 9.193935 11.159241 46 H 5.410228 4.809956 4.430608 5.916705 9.453759 47 H 9.686116 8.518115 8.764757 10.624362 13.251026 48 H 7.716458 7.080928 6.490684 7.973176 11.870881 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474067 4.155702 9.290450 0.000000 45 H 11.551904 9.162448 2.247660 10.213637 0.000000 46 H 8.373060 8.100932 4.775006 7.773847 4.281633 47 H 13.082135 11.137039 4.691919 11.499549 2.448972 48 H 10.396496 10.303231 6.323594 9.415047 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650552652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252357799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003388 -0.000001998 2 9 0.000000402 -0.000003448 -0.000000931 3 9 0.000000145 -0.000000136 -0.000000621 4 8 -0.000000180 0.000001334 0.000000635 5 7 -0.000000835 -0.000001926 0.000003332 6 7 0.000000137 0.000000114 -0.000001220 7 7 -0.000000600 -0.000000023 0.000003874 8 7 -0.000000691 -0.000002337 0.000005372 9 7 -0.000000408 0.000005118 0.000000482 10 6 0.000000029 -0.000000372 -0.000000004 11 6 0.000000481 -0.000000634 -0.000001828 12 6 -0.000000135 -0.000001972 0.000001306 13 6 0.000000005 -0.000000298 -0.000000046 14 6 0.000000690 0.000001045 -0.000003152 15 6 0.000000750 -0.000000922 -0.000001957 16 6 0.000000182 -0.000001859 -0.000000628 17 6 -0.000000045 0.000001357 0.000000128 18 6 0.000000131 -0.000000639 -0.000001712 19 6 0.000000388 -0.000001815 -0.000000755 20 6 -0.000000136 0.000001421 -0.000000094 21 6 -0.000000840 -0.000002881 0.000003533 22 6 0.000000557 -0.000002458 -0.000001485 23 6 0.000000095 -0.000000208 -0.000000358 24 6 0.000000184 0.000000595 -0.000001023 25 6 -0.000001638 -0.000000672 0.000005087 26 6 0.000000367 -0.000000112 -0.000000913 27 6 0.000000050 0.000002518 -0.000000668 28 6 0.000000166 0.000001110 -0.000000885 29 6 -0.000000007 0.000003640 0.000000024 30 6 -0.000000098 0.000002966 -0.000000317 31 6 -0.000000563 0.000004007 0.000000343 32 1 0.000000681 -0.000001864 -0.000002451 33 1 -0.000000283 -0.000001638 0.000001673 34 1 0.000000001 -0.000003220 0.000000765 35 1 0.000000469 0.000002218 -0.000002623 36 1 0.000000685 0.000001321 -0.000003264 37 1 0.000000998 0.000000735 -0.000004514 38 1 -0.000000548 0.000001459 0.000001916 39 1 -0.000000236 0.000002599 0.000000407 40 1 0.000000441 -0.000003089 -0.000001110 41 1 -0.000000199 0.000002704 0.000000150 42 1 -0.000000399 -0.000004302 0.000002996 43 1 0.000000661 -0.000003400 -0.000001590 44 1 -0.000001447 0.000000371 0.000006281 45 1 0.000000386 -0.000001560 -0.000001289 46 1 -0.000000067 0.000002982 -0.000000455 47 1 0.000000094 0.000000497 -0.000000644 48 1 -0.000000372 0.000005064 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001871 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 0.000000066 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 19 20 88 DE= 3.41D-11 DEPred=-2.22D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00253 0.00336 0.00437 0.00640 Eigenvalues --- 0.00785 0.00991 0.01377 0.01527 0.01589 Eigenvalues --- 0.01727 0.01872 0.01957 0.02105 0.02124 Eigenvalues --- 0.02180 0.02186 0.02193 0.02225 0.02236 Eigenvalues --- 0.02238 0.02245 0.02259 0.02284 0.02294 Eigenvalues --- 0.02305 0.02317 0.02322 0.02334 0.02500 Eigenvalues --- 0.02536 0.02542 0.02892 0.03206 0.04041 Eigenvalues --- 0.04938 0.04974 0.05185 0.05547 0.05671 Eigenvalues --- 0.05753 0.05883 0.05969 0.06311 0.06561 Eigenvalues --- 0.07706 0.08197 0.08535 0.09280 0.12282 Eigenvalues --- 0.15021 0.15315 0.15547 0.15903 0.15992 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16034 0.16072 0.16108 0.16745 0.17326 Eigenvalues --- 0.17875 0.19718 0.20434 0.21973 0.22075 Eigenvalues --- 0.22590 0.23004 0.23156 0.23913 0.24057 Eigenvalues --- 0.24249 0.24614 0.24742 0.24993 0.25057 Eigenvalues --- 0.25229 0.25900 0.26730 0.27175 0.27942 Eigenvalues --- 0.28842 0.29478 0.30057 0.30698 0.31792 Eigenvalues --- 0.33330 0.34169 0.34220 0.34868 0.34977 Eigenvalues --- 0.35069 0.35098 0.35375 0.35620 0.35793 Eigenvalues --- 0.35939 0.35956 0.35961 0.36040 0.36074 Eigenvalues --- 0.36160 0.36390 0.36542 0.36688 0.36937 Eigenvalues --- 0.37516 0.41631 0.42535 0.43038 0.43440 Eigenvalues --- 0.43772 0.44579 0.46002 0.46288 0.47092 Eigenvalues --- 0.47257 0.47520 0.48165 0.48367 0.48422 Eigenvalues --- 0.48697 0.50021 0.50720 0.50956 0.53102 Eigenvalues --- 0.53523 0.54022 0.56104 0.57278 0.60985 Eigenvalues --- 0.64308 0.66295 1.28156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.28340204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27683 0.72317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 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1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 -0.00000 0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 -0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 -0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 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0.00000 -0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 -0.00000 0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 -0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 -0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D29 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92197 D31 1.23182 0.00000 0.00000 0.00000 0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 0.00000 0.00000 0.00000 0.00000 -0.82937 D35 1.22028 0.00000 0.00000 0.00000 0.00000 1.22028 D36 1.17288 0.00000 0.00000 0.00000 0.00000 1.17288 D37 -2.95651 -0.00000 0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 0.00000 0.00000 0.00000 0.00000 -0.90686 D39 1.28825 0.00000 -0.00000 0.00000 0.00000 1.28825 D40 -0.79394 0.00000 -0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 -0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 -0.00000 -0.00000 0.00000 0.00000 -2.94932 D43 1.25168 -0.00000 -0.00000 0.00000 0.00000 1.25168 D44 -0.85231 -0.00000 -0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 0.00000 -0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 0.00000 -0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 -0.00000 0.00000 0.00000 1.26333 D48 -3.03885 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 -0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 -0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 0.00000 0.00000 0.00000 0.00000 1.12685 D55 -0.97235 0.00000 0.00000 0.00000 0.00000 -0.97235 D56 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D59 1.04850 -0.00000 0.00000 0.00000 0.00000 1.04850 D60 -3.11263 0.00000 0.00000 0.00000 0.00000 -3.11263 D61 1.07135 0.00000 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-0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.428432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568452 2.601293 2 9 0 -3.556835 -0.948635 1.732520 3 9 0 -6.924170 -0.956231 -1.508438 4 8 0 -0.782463 0.317871 -1.213061 5 7 0 -2.185517 1.986127 0.811777 6 7 0 1.563811 -1.043260 0.235925 7 7 0 -1.977171 2.728115 -0.296791 8 7 0 -3.799986 3.456469 0.806339 9 7 0 8.661257 0.770464 -1.745181 10 6 0 -1.503147 -0.183675 -0.114880 11 6 0 -0.863789 -1.545505 0.272731 12 6 0 -1.377440 0.813513 1.056467 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773884 -2.473135 -0.935642 15 6 0 0.492090 -1.363912 0.888199 16 6 0 -3.929419 -0.769891 0.444905 17 6 0 -3.407404 -0.218013 -1.795944 18 6 0 2.656645 -0.934455 1.064370 19 6 0 -5.260752 -0.965004 0.137143 20 6 0 -4.734535 -0.403542 -2.158105 21 6 0 -3.281060 2.423669 1.445420 22 6 0 2.397080 -1.182592 2.384950 23 6 0 -5.637963 -0.774181 -1.180000 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970380 3.596939 -0.251943 26 6 0 5.120797 -0.537364 1.252848 27 6 0 4.031243 -0.254679 -0.876982 28 6 0 6.331900 -0.191512 0.686083 29 6 0 5.237743 0.091832 -1.455190 30 6 0 6.396816 0.125695 -0.674842 31 6 0 7.646049 0.481586 -1.265310 32 1 0 -1.518436 -1.986329 1.025275 33 1 0 -0.334415 1.113623 1.139829 34 1 0 -1.701169 0.378213 1.996735 35 1 0 -0.098826 -2.050043 -1.675091 36 1 0 -1.754763 -2.608256 -1.388287 37 1 0 -0.394642 -3.447277 -0.632362 38 1 0 -1.022496 1.255023 -1.303295 39 1 0 -2.679153 0.066386 -2.540514 40 1 0 -5.972092 -1.251214 0.896125 41 1 0 -5.068069 -0.265297 -3.175530 42 1 0 -3.649183 1.970912 2.350788 43 1 0 3.071652 -1.160831 3.223304 44 1 0 -3.091768 4.355838 -1.006483 45 1 0 5.088260 -0.786864 2.303838 46 1 0 3.129405 -0.282563 -1.469881 47 1 0 7.228757 -0.167756 1.287747 48 1 0 5.289352 0.337030 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521006 4.240003 6.279423 0.000000 5 N 4.941973 3.367657 6.041167 2.975166 0.000000 6 N 2.557707 5.335707 8.665806 3.075263 4.854509 7 N 5.853847 4.486862 6.286119 2.841858 1.350139 8 N 7.008932 4.507979 5.881381 4.799398 2.183677 9 N 9.329282 12.819184 15.682572 9.469521 11.210191 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249317 9.920274 4.310740 5.660401 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786119 3.395720 5.781111 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030563 5.789287 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622820 11.064995 5.108622 6.659117 25 C 6.973051 4.994423 6.159755 4.057465 2.083801 26 C 4.693866 8.700606 12.364521 6.454503 7.742401 27 C 4.962488 8.054192 10.995999 4.859273 6.820647 28 C 6.064791 9.972730 13.458235 7.381082 8.792286 29 C 6.276922 9.412156 12.207105 6.029312 7.989511 30 C 6.749112 10.296832 13.390822 7.201990 8.906609 31 C 8.172086 11.684911 14.643009 8.430264 10.160592 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239401 3.871458 7.397465 2.523898 2.072549 34 H 3.183847 2.296483 6.430141 3.339230 2.055263 35 H 4.385292 4.978226 6.914443 2.507558 5.179716 36 H 4.821292 3.967523 5.428295 3.088412 5.112161 37 H 3.909530 4.672830 7.043263 3.829354 5.900394 38 H 5.132301 4.527157 6.305670 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894475 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410788 42 H 5.647597 2.985723 5.846993 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059876 6.584575 44 H 7.926609 5.987976 6.569425 4.656259 3.121360 45 H 4.423411 8.665463 12.603991 6.932128 7.926131 46 H 4.890313 7.443442 10.076194 3.966004 6.212996 47 H 6.762498 10.822966 14.448034 8.406516 9.669246 48 H 7.097245 9.893121 12.322255 6.207999 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588683 10.913587 13.000286 0.000000 10 C 3.204401 2.955725 4.401677 10.338441 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573773 2.420059 3.593955 10.422404 1.543450 13 C 4.635002 3.282229 4.147051 11.755474 1.526407 14 C 2.980256 5.376712 6.881278 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073995 4.243761 12.872230 2.558087 17 C 5.433461 3.601763 4.519714 12.109180 2.540345 18 C 1.375662 6.061306 7.812482 6.845122 4.388413 19 C 6.825727 4.960780 4.704369 14.155470 3.846244 20 C 6.768292 4.568897 4.955905 13.453477 3.829488 21 C 6.079083 2.197296 1.320752 12.471245 3.520476 22 C 2.309125 6.451312 7.900413 7.753213 4.739067 23 C 7.344576 5.142716 5.022161 14.393507 4.310439 24 C 2.447950 6.832035 8.743935 5.378830 5.503001 25 C 6.506024 1.320352 1.352012 12.062906 4.057660 26 C 3.733927 7.965293 9.784194 4.820108 6.772918 27 C 2.819334 6.733107 8.828043 4.820966 5.587067 28 C 4.864441 8.861767 10.769277 3.501763 7.875884 29 C 4.200724 7.768324 9.905344 3.502154 6.878367 30 C 5.055085 8.777196 10.828791 2.586319 7.925824 31 C 6.447673 9.929314 12.006389 1.159471 9.245207 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012050 2.714610 4.196466 9.453208 2.150165 34 H 3.972548 3.295220 3.911232 11.024322 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451393 6.766107 10.956122 2.750176 37 H 3.220055 6.383766 7.831215 10.051717 3.485350 38 H 3.786858 2.023476 4.124484 9.705933 1.926969 39 H 5.190633 3.551320 4.893910 11.390047 2.707253 40 H 7.567625 5.763462 5.185401 15.006618 4.704597 41 H 7.498339 5.176998 5.595968 13.842438 4.699245 42 H 6.382256 3.221592 2.148243 13.029389 3.915001 43 H 3.348409 7.280493 8.624418 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309922 4.891406 45 H 4.094355 8.308950 9.962393 5.620154 7.047033 46 H 2.437113 6.042966 8.196219 5.637911 4.827665 47 H 5.827903 9.779874 11.618947 3.482953 8.843854 48 H 4.827375 7.962454 10.164605 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538022 6.991660 5.288684 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147540 6.640069 8.275348 6.579055 4.716045 27 C 5.191283 5.842355 7.011920 5.292847 4.107538 28 C 7.333628 7.783391 9.376163 7.637274 5.959760 29 C 6.549449 7.112657 8.277428 6.556573 5.489252 30 C 7.510472 7.994346 9.381570 7.631570 6.287114 31 C 8.882118 9.323314 10.679011 8.929408 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776607 8.535244 6.906697 4.843737 46 H 4.536223 5.281616 6.177580 4.507735 3.699363 47 H 8.271503 8.665045 10.352891 8.619773 6.853693 48 H 7.009064 7.573970 8.532548 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183406 6.832169 4.136892 4.805320 22 C 6.630135 7.218194 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885412 7.713648 1.466523 9.229005 9.082050 25 C 4.524882 4.138694 7.343679 5.119425 4.769647 26 C 9.089184 9.062413 2.503048 10.450084 10.429769 27 C 8.086098 7.495286 2.473957 9.374124 8.860152 28 C 10.280436 10.050631 3.768629 11.631389 11.428050 29 C 9.401585 8.657406 3.750136 10.671028 10.009286 30 C 10.425308 9.874094 4.258832 11.736603 11.242203 31 C 11.767859 11.088275 5.685660 13.063117 12.444251 32 H 2.762135 3.828109 4.305725 3.979549 4.793997 33 H 4.117597 4.453681 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645745 4.234731 5.203377 35 H 4.561427 3.783864 4.042500 5.577364 4.943082 36 H 3.386637 2.934394 5.317674 4.161631 3.785818 37 H 4.563283 4.567144 4.301572 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695236 7.061126 4.014596 5.210195 43 H 7.542369 8.249844 2.210085 8.887727 9.511550 44 H 5.392707 4.652203 8.082072 5.858646 5.164941 45 H 9.207304 9.450296 2.733279 10.574892 10.795515 46 H 7.330137 6.545255 2.659115 8.569889 7.894925 47 H 11.206152 11.074276 4.641329 12.567710 12.451901 48 H 9.742661 8.743338 4.614766 10.953845 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889510 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204226 8.115838 0.000000 26 C 8.910443 3.019372 11.032939 1.398951 9.209995 27 C 8.126308 3.764534 9.687892 1.398626 8.015508 28 C 9.991233 4.398999 12.128453 2.417414 10.087847 29 C 9.296290 4.943703 10.913601 2.418030 9.005935 30 C 10.170421 5.203059 12.078943 2.792512 9.998637 31 C 11.424598 6.606479 13.343508 4.219359 11.110396 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654239 3.879717 34 H 2.642705 4.402553 5.188256 5.930557 4.126456 35 H 6.314927 4.844167 5.705697 4.822753 6.493041 36 H 5.973252 5.788578 4.299588 6.342466 6.424441 37 H 6.864153 4.693259 5.910818 5.330211 7.510001 38 H 3.744633 5.589152 5.043352 5.593858 3.222447 39 H 4.669769 7.182498 3.363348 7.317106 4.217484 40 H 4.587825 8.500844 2.156269 9.957268 5.816607 41 H 5.637119 9.353545 2.136792 9.739875 5.278685 42 H 1.077124 6.819314 4.894614 8.231686 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439186 44 H 3.127449 8.503145 5.729774 8.726137 1.077030 45 H 9.004993 2.721328 11.277816 2.156389 9.523204 46 H 7.544318 4.025676 8.785924 2.139168 7.330845 47 H 10.825737 5.057553 13.115259 3.397043 10.980254 48 H 9.665428 5.881907 11.063432 3.397907 9.161408 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700690 4.999875 6.808010 6.231141 7.041200 34 H 6.923213 6.443552 8.159203 7.755405 8.531028 35 H 6.172965 4.573596 7.098135 5.754560 6.922983 36 H 7.650982 6.267267 8.691247 7.496006 8.627383 37 H 6.514728 5.462690 7.588456 6.702694 7.674101 38 H 6.891050 5.291619 7.754820 6.369198 7.531038 39 H 8.694442 6.920971 9.574785 7.990983 9.265930 40 H 11.121557 10.208022 12.351327 11.532253 12.544070 41 H 11.112945 9.385143 12.036477 10.454515 11.740950 42 H 9.187463 8.623265 10.347431 9.848547 10.652763 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823148 8.485926 10.599466 9.368236 10.394101 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358945 3.320350 0.000000 34 H 9.900612 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684681 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971583 2.478920 4.893474 4.822192 1.768347 38 H 8.703064 4.021760 2.542106 3.481320 3.451791 39 H 10.411932 4.275014 4.487697 4.651915 3.447653 40 H 13.897056 4.515764 6.118435 4.701825 6.461001 41 H 12.878492 5.762691 6.552192 6.205033 5.489081 42 H 11.953097 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595139 5.162649 5.902280 44 H 11.418299 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835339 5.862778 6.895510 6.658330 46 H 4.585395 5.543559 4.556091 5.982349 3.686133 47 H 2.667185 8.938091 7.672378 8.974649 8.124955 48 H 2.667297 8.013399 6.747046 8.315322 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055459 4.604982 2.384969 0.000000 40 H 4.984572 6.186026 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556787 5.337885 4.230135 43 H 6.830527 5.666497 6.564183 8.234040 9.338802 44 H 7.101547 8.264567 3.739658 4.574156 6.584467 45 H 7.986002 6.764708 7.383905 9.193937 11.159241 46 H 5.410232 4.809965 4.430599 5.916702 9.453757 47 H 9.686116 8.518115 8.764758 10.624362 13.251025 48 H 7.716461 7.080936 6.490676 7.973174 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392406 7.465837 0.000000 44 H 5.474068 4.155701 9.290451 0.000000 45 H 11.551905 9.162447 2.247660 10.213641 0.000000 46 H 8.373059 8.100921 4.775005 7.773835 4.281633 47 H 13.082136 11.137034 4.691919 11.499549 2.448972 48 H 10.396495 10.303219 6.323593 9.415033 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651755082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253560232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003296 -0.000002043 2 9 0.000000404 -0.000003477 -0.000000874 3 9 0.000000145 -0.000000144 -0.000000616 4 8 -0.000000219 0.000001402 0.000000621 5 7 -0.000000601 -0.000001805 0.000003005 6 7 0.000000359 0.000000169 -0.000001380 7 7 -0.000000900 -0.000000202 0.000004027 8 7 -0.000001074 -0.000002256 0.000005135 9 7 -0.000000470 0.000005067 0.000000518 10 6 0.000000005 -0.000000312 0.000000007 11 6 0.000000461 -0.000000649 -0.000001890 12 6 -0.000000204 -0.000001853 0.000001346 13 6 0.000000051 -0.000000285 -0.000000174 14 6 0.000000669 0.000001014 -0.000003156 15 6 0.000000461 -0.000001047 -0.000001764 16 6 0.000000252 -0.000001846 -0.000000592 17 6 -0.000000094 0.000001359 0.000000120 18 6 0.000000347 -0.000000615 -0.000001348 19 6 0.000000290 -0.000001851 -0.000000753 20 6 -0.000000076 0.000001433 -0.000000042 21 6 -0.000000647 -0.000003027 0.000003645 22 6 0.000000552 -0.000002466 -0.000001671 23 6 0.000000125 -0.000000181 -0.000000468 24 6 0.000000190 0.000000587 -0.000000938 25 6 -0.000001192 -0.000000625 0.000005214 26 6 0.000000188 -0.000000092 -0.000000990 27 6 -0.000000052 0.000002435 -0.000000493 28 6 0.000000055 0.000001026 -0.000000468 29 6 -0.000000309 0.000003602 -0.000000233 30 6 -0.000000211 0.000002902 -0.000000170 31 6 0.000000014 0.000004204 0.000000046 32 1 0.000000678 -0.000001872 -0.000002438 33 1 -0.000000294 -0.000001658 0.000001675 34 1 0.000000007 -0.000003252 0.000000787 35 1 0.000000486 0.000002238 -0.000002643 36 1 0.000000681 0.000001325 -0.000003261 37 1 0.000001005 0.000000727 -0.000004507 38 1 -0.000000535 0.000001429 0.000001919 39 1 -0.000000260 0.000002597 0.000000439 40 1 0.000000429 -0.000003104 -0.000001087 41 1 -0.000000197 0.000002705 0.000000179 42 1 -0.000000475 -0.000004348 0.000003106 43 1 0.000000576 -0.000003406 -0.000001700 44 1 -0.000001482 0.000000393 0.000006283 45 1 0.000000406 -0.000001514 -0.000001354 46 1 -0.000000048 0.000002971 -0.000000497 47 1 0.000000152 0.000000535 -0.000000660 48 1 -0.000000319 0.000005062 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000026 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 19 20 89 DE= -3.55D-11 DEPred=-5.43D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00233 0.00327 0.00364 0.00634 Eigenvalues --- 0.00795 0.00989 0.01388 0.01518 0.01589 Eigenvalues --- 0.01737 0.01870 0.01955 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02195 0.02225 0.02236 Eigenvalues --- 0.02237 0.02246 0.02259 0.02285 0.02294 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02498 Eigenvalues --- 0.02535 0.02545 0.02901 0.03212 0.04065 Eigenvalues --- 0.04935 0.04977 0.05206 0.05545 0.05673 Eigenvalues --- 0.05755 0.05851 0.05970 0.06322 0.06612 Eigenvalues --- 0.07719 0.08237 0.08540 0.09320 0.12314 Eigenvalues --- 0.15125 0.15302 0.15558 0.15888 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16034 0.16068 0.16111 0.16740 0.17352 Eigenvalues --- 0.17913 0.19757 0.20432 0.21971 0.22080 Eigenvalues --- 0.22610 0.23151 0.23154 0.24031 0.24070 Eigenvalues --- 0.24229 0.24611 0.24741 0.25001 0.25052 Eigenvalues --- 0.25207 0.25898 0.26724 0.27225 0.27982 Eigenvalues --- 0.28904 0.29457 0.30101 0.30663 0.31955 Eigenvalues --- 0.33314 0.34132 0.34279 0.34910 0.34977 Eigenvalues --- 0.35068 0.35121 0.35396 0.35628 0.35794 Eigenvalues --- 0.35939 0.35944 0.35979 0.36041 0.36077 Eigenvalues --- 0.36163 0.36389 0.36543 0.36702 0.36907 Eigenvalues --- 0.37417 0.41547 0.42495 0.43034 0.43430 Eigenvalues --- 0.43802 0.44758 0.46089 0.46506 0.47049 Eigenvalues --- 0.47269 0.47525 0.48144 0.48367 0.48389 Eigenvalues --- 0.48686 0.50020 0.50652 0.50840 0.53022 Eigenvalues --- 0.53485 0.53920 0.56086 0.57273 0.61152 Eigenvalues --- 0.64729 0.66217 1.28161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.21837295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77758 0.22242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 0.00000 -0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 -0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 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0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 NO Predicted change in Energy=-8.191709D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568445 2.601294 2 9 0 -3.556837 -0.948639 1.732518 3 9 0 -6.924167 -0.956235 -1.508443 4 8 0 -0.782462 0.317875 -1.213058 5 7 0 -2.185521 1.986128 0.811780 6 7 0 1.563812 -1.043259 0.235925 7 7 0 -1.977174 2.728117 -0.296786 8 7 0 -3.799993 3.456467 0.806340 9 7 0 8.661260 0.770453 -1.745185 10 6 0 -1.503147 -0.183673 -0.114878 11 6 0 -0.863788 -1.545502 0.272733 12 6 0 -1.377443 0.813514 1.056470 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473131 -0.935641 15 6 0 0.492091 -1.363908 0.888200 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407402 -0.218011 -1.795944 18 6 0 2.656646 -0.934452 1.064370 19 6 0 -5.260752 -0.965008 0.137140 20 6 0 -4.734532 -0.403541 -2.158107 21 6 0 -3.281066 2.423667 1.445421 22 6 0 2.397081 -1.182586 2.384951 23 6 0 -5.637961 -0.774183 -1.180004 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970385 3.596939 -0.251940 26 6 0 5.120799 -0.537364 1.252846 27 6 0 4.031245 -0.254681 -0.876984 28 6 0 6.331902 -0.191515 0.686081 29 6 0 5.237745 0.091828 -1.455192 30 6 0 6.396818 0.125690 -0.674844 31 6 0 7.646052 0.481578 -1.265314 32 1 0 -1.518434 -1.986327 1.025276 33 1 0 -0.334419 1.113625 1.139834 34 1 0 -1.701174 0.378213 1.996737 35 1 0 -0.098825 -2.050039 -1.675090 36 1 0 -1.754762 -2.608254 -1.388285 37 1 0 -0.394639 -3.447273 -0.632361 38 1 0 -1.022497 1.255027 -1.303291 39 1 0 -2.679150 0.066390 -2.540513 40 1 0 -5.972092 -1.251220 0.896120 41 1 0 -5.068065 -0.265295 -3.175532 42 1 0 -3.649191 1.970908 2.350788 43 1 0 3.071653 -1.160824 3.223305 44 1 0 -3.091773 4.355839 -1.006479 45 1 0 5.088261 -0.786862 2.303837 46 1 0 3.129407 -0.282564 -1.469882 47 1 0 7.228759 -0.167760 1.287745 48 1 0 5.289354 0.337024 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075263 4.854513 7 N 5.853844 4.486864 6.286121 2.841858 1.350139 8 N 7.008931 4.507981 5.881380 4.799398 2.183677 9 N 9.329282 12.819188 15.682572 9.469524 11.210201 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145840 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249320 9.920274 4.310739 5.660404 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585652 21 C 5.786118 3.395721 5.781110 4.212468 1.339089 22 C 1.710648 5.994126 10.104228 5.030561 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622824 11.064995 5.108623 6.659123 25 C 6.973049 4.994425 6.159756 4.057464 2.083801 26 C 4.693866 8.700609 12.364522 6.454504 7.742407 27 C 4.962488 8.054195 10.995998 4.859274 6.820654 28 C 6.064791 9.972734 13.458236 7.381083 8.792293 29 C 6.276922 9.412159 12.207104 6.029314 7.989519 30 C 6.749112 10.296836 13.390822 7.201991 8.906617 31 C 8.172087 11.684915 14.643009 8.430266 10.160601 32 H 2.789243 2.394175 6.058282 3.295624 4.033730 33 H 3.239397 3.871458 7.397465 2.523898 2.072549 34 H 3.183847 2.296483 6.430141 3.339230 2.055263 35 H 4.385294 4.978225 6.914439 2.507558 5.179717 36 H 4.821293 3.967519 5.428292 3.088414 5.112160 37 H 3.909532 4.672828 7.043262 3.829354 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937037 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647598 2.985723 5.846991 4.863296 2.123936 43 H 2.442976 6.797378 11.061090 6.059874 6.584576 44 H 7.926606 5.987978 6.569426 4.656259 3.121360 45 H 4.423411 8.665466 12.603992 6.932128 7.926136 46 H 4.890313 7.443445 10.076193 3.966006 6.213003 47 H 6.762498 10.822970 14.448034 8.406517 9.669253 48 H 7.097245 9.893124 12.322254 6.208001 8.342759 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588683 10.913596 13.000299 0.000000 10 C 3.204402 2.955726 4.401677 10.338445 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573777 2.420059 3.593955 10.422413 1.543450 13 C 4.635003 3.282230 4.147051 11.755476 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243762 12.872233 2.558087 17 C 5.433461 3.601764 4.519713 12.109180 2.540344 18 C 1.375662 6.061308 7.812486 6.845122 4.388414 19 C 6.825728 4.960782 4.704370 14.155472 3.846244 20 C 6.768292 4.568898 4.955903 13.453476 3.829488 21 C 6.079087 2.197296 1.320751 12.471257 3.520476 22 C 2.309125 6.451312 7.900414 7.753214 4.739067 23 C 7.344576 5.142718 5.022160 14.393507 4.310439 24 C 2.447950 6.832039 8.743941 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062917 4.057659 26 C 3.733927 7.965297 9.784201 4.820108 6.772919 27 C 2.819334 6.733113 8.828051 4.820966 5.587069 28 C 4.864441 8.861773 10.769286 3.501764 7.875887 29 C 4.200724 7.768332 9.905354 3.502154 6.878370 30 C 5.055085 8.777203 10.828801 2.586319 7.925826 31 C 6.447673 9.929323 12.006400 1.159471 9.245210 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012056 2.714610 4.196466 9.453218 2.150165 34 H 3.972552 3.295220 3.911232 11.024331 2.194048 35 H 2.725794 5.315891 7.083625 9.203216 2.808862 36 H 4.012506 5.451394 6.766106 10.956120 2.750176 37 H 3.220053 6.383767 7.831215 10.051711 3.485350 38 H 3.786859 2.023476 4.124484 9.705938 1.926969 39 H 5.190632 3.551320 4.893908 11.390047 2.707253 40 H 7.567625 5.763464 5.185402 15.006620 4.704597 41 H 7.498338 5.176998 5.595966 13.842436 4.699245 42 H 6.382260 3.221592 2.148243 13.029401 3.915001 43 H 3.348409 7.280492 8.624419 7.723952 5.746920 44 H 7.236594 2.096538 2.144005 12.309933 4.891406 45 H 4.094355 8.308953 9.962399 5.620154 7.047034 46 H 2.437113 6.042973 8.196226 5.637911 4.827667 47 H 5.827903 9.779880 11.618956 3.482953 8.843857 48 H 4.827375 7.962463 10.164615 3.483763 7.219913 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659717 4.396513 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538027 6.991661 5.288682 3.573656 25 C 5.581911 3.463648 3.998928 6.491366 6.156189 26 C 6.147540 6.640075 8.275350 6.579053 4.716045 27 C 5.191283 5.842362 7.011921 5.292845 4.107538 28 C 7.333628 7.783397 9.376164 7.637272 5.959760 29 C 6.549449 7.112665 8.277429 6.556570 5.489252 30 C 7.510472 7.994354 9.381571 7.631568 6.287114 31 C 8.882118 9.323322 10.679013 8.929405 7.695622 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586180 5.717899 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328005 7.129711 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776612 8.535245 6.906696 4.843737 46 H 4.536223 5.281622 6.177581 4.507733 3.699363 47 H 8.271502 8.665051 10.352893 8.619771 6.853693 48 H 7.009064 7.573977 8.532549 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183404 6.832174 4.136892 4.805318 22 C 6.630137 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713648 1.466523 9.229006 9.082050 25 C 4.524883 4.138692 7.343682 5.119426 4.769647 26 C 9.089186 9.062413 2.503048 10.450085 10.429768 27 C 8.086100 7.495285 2.473957 9.374125 8.860151 28 C 10.280438 10.050631 3.768629 11.631391 11.428050 29 C 9.401587 8.657406 3.750136 10.671029 10.009285 30 C 10.425310 9.874094 4.258832 11.736604 11.242202 31 C 11.767862 11.088275 5.685661 13.063119 12.444251 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625850 5.440117 5.704315 34 H 2.948121 4.201325 4.645750 4.234731 5.203377 35 H 4.561425 3.783862 4.042499 5.577361 4.943080 36 H 3.386634 2.934394 5.317674 4.161627 3.785818 37 H 4.563281 4.567144 4.301570 5.516596 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695234 7.061131 4.014595 5.210193 43 H 7.542371 8.249843 2.210085 8.887729 9.511551 44 H 5.392708 4.652202 8.082074 5.858648 5.164940 45 H 9.207307 9.450296 2.733279 10.574894 10.795515 46 H 7.330138 6.545254 2.659115 8.569889 7.894924 47 H 11.206155 11.074276 4.641329 12.567712 12.451901 48 H 9.742663 8.743337 4.614766 10.953846 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761728 8.799864 0.000000 24 C 7.889517 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204226 8.115844 0.000000 26 C 8.910451 3.019372 11.032940 1.398951 9.210001 27 C 8.126316 3.764534 9.687892 1.398626 8.015515 28 C 9.991243 4.398999 12.128454 2.417414 10.087855 29 C 9.296299 4.943703 10.913601 2.418030 9.005944 30 C 10.170431 5.203059 12.078943 2.792512 9.998646 31 C 11.424610 6.606479 13.343508 4.219359 11.110407 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654246 3.879717 34 H 2.642705 4.402556 5.188256 5.930563 4.126456 35 H 6.314926 4.844167 5.705694 4.822751 6.493040 36 H 5.973251 5.788578 4.299585 6.342465 6.424441 37 H 6.864152 4.693259 5.910816 5.330208 7.510001 38 H 3.744632 5.589150 5.043352 5.593859 3.222446 39 H 4.669767 7.182497 3.363348 7.317105 4.217482 40 H 4.587826 8.500846 2.156269 9.957270 5.816608 41 H 5.637117 9.353545 2.136792 9.739874 5.278684 42 H 1.077124 6.819318 4.894612 8.231694 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439186 44 H 3.127449 8.503145 5.729775 8.726141 1.077030 45 H 9.005000 2.721328 11.277817 2.156389 9.523208 46 H 7.544325 4.025676 8.785923 2.139168 7.330852 47 H 10.825747 5.057553 13.115259 3.397043 10.980261 48 H 9.665438 5.881907 11.063432 3.397907 9.161418 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700697 4.999883 6.808018 6.231151 7.041209 34 H 6.923219 6.443558 8.159210 7.755413 8.531036 35 H 6.172963 4.573594 7.098133 5.754558 6.922981 36 H 7.650980 6.267265 8.691246 7.496004 8.627381 37 H 6.514724 5.462685 7.588452 6.702689 7.674096 38 H 6.891052 5.291622 7.754822 6.369202 7.531041 39 H 8.694441 6.920970 9.574784 7.990983 9.265929 40 H 11.121559 10.208023 12.351330 11.532254 12.544072 41 H 11.112944 9.385142 12.036476 10.454513 11.740948 42 H 9.187472 8.623274 10.347441 9.848556 10.652773 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823153 8.485932 10.599473 9.368244 10.394109 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358955 3.320349 0.000000 34 H 9.900620 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241235 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822192 1.768347 38 H 8.703069 4.021760 2.542106 3.481320 3.451791 39 H 10.411931 4.275016 4.487696 4.651914 3.447652 40 H 13.897058 4.515764 6.118435 4.701825 6.460997 41 H 12.878491 5.762692 6.552192 6.205033 5.489078 42 H 11.953109 4.685810 3.631674 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162652 5.902280 44 H 11.418309 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862782 6.895516 6.658329 46 H 4.585395 5.543559 4.556100 5.982355 3.686131 47 H 2.667186 8.938091 7.672385 8.974657 8.124953 48 H 2.667297 8.013399 6.747056 8.315330 5.951565 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055461 4.604983 2.384969 0.000000 40 H 4.984568 6.186023 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337883 4.230135 43 H 6.830527 5.666497 6.564181 8.234038 9.338805 44 H 7.101547 8.264567 3.739657 4.574155 6.584469 45 H 7.986001 6.764706 7.383905 9.193936 11.159243 46 H 5.410230 4.809960 4.430603 5.916701 9.453757 47 H 9.686114 8.518111 8.764760 10.624362 13.251028 48 H 7.716459 7.080930 6.490681 7.973173 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465840 0.000000 44 H 5.474067 4.155701 9.290450 0.000000 45 H 11.551904 9.162455 2.247661 10.213644 0.000000 46 H 8.373057 8.100928 4.775005 7.773841 4.281633 47 H 13.082135 11.137045 4.691919 11.499556 2.448972 48 H 10.396493 10.303229 6.323593 9.415042 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649927313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251732471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003264 -0.000002083 2 9 0.000000407 -0.000003474 -0.000000839 3 9 0.000000155 -0.000000139 -0.000000602 4 8 -0.000000238 0.000001406 0.000000623 5 7 -0.000000495 -0.000001753 0.000002891 6 7 0.000000389 0.000000204 -0.000001477 7 7 -0.000001057 -0.000000332 0.000003993 8 7 -0.000001195 -0.000002265 0.000005010 9 7 -0.000000377 0.000005107 0.000000478 10 6 0.000000026 -0.000000308 0.000000012 11 6 0.000000462 -0.000000621 -0.000001918 12 6 -0.000000233 -0.000001826 0.000001362 13 6 0.000000071 -0.000000273 -0.000000217 14 6 0.000000670 0.000001005 -0.000003161 15 6 0.000000352 -0.000001119 -0.000001672 16 6 0.000000265 -0.000001847 -0.000000576 17 6 -0.000000128 0.000001348 0.000000099 18 6 0.000000414 -0.000000602 -0.000001192 19 6 0.000000243 -0.000001850 -0.000000759 20 6 -0.000000055 0.000001426 -0.000000013 21 6 -0.000000597 -0.000003027 0.000003741 22 6 0.000000529 -0.000002505 -0.000001709 23 6 0.000000127 -0.000000166 -0.000000522 24 6 0.000000197 0.000000584 -0.000000928 25 6 -0.000001008 -0.000000556 0.000005334 26 6 0.000000232 -0.000000090 -0.000001034 27 6 -0.000000028 0.000002445 -0.000000502 28 6 0.000000060 0.000001057 -0.000000621 29 6 -0.000000158 0.000003625 -0.000000175 30 6 -0.000000081 0.000002934 -0.000000180 31 6 -0.000000361 0.000004090 0.000000212 32 1 0.000000673 -0.000001877 -0.000002427 33 1 -0.000000297 -0.000001660 0.000001672 34 1 0.000000014 -0.000003258 0.000000786 35 1 0.000000489 0.000002241 -0.000002643 36 1 0.000000681 0.000001327 -0.000003259 37 1 0.000001008 0.000000724 -0.000004503 38 1 -0.000000525 0.000001431 0.000001918 39 1 -0.000000262 0.000002587 0.000000448 40 1 0.000000428 -0.000003100 -0.000001078 41 1 -0.000000196 0.000002700 0.000000189 42 1 -0.000000491 -0.000004356 0.000003144 43 1 0.000000560 -0.000003406 -0.000001726 44 1 -0.000001497 0.000000387 0.000006281 45 1 0.000000402 -0.000001521 -0.000001353 46 1 -0.000000068 0.000002975 -0.000000513 47 1 0.000000115 0.000000529 -0.000000677 48 1 -0.000000336 0.000005064 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 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 19 20 90 Trust test= 0.00D+00 RLast= 9.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00121 0.00252 0.00346 0.00360 0.00642 Eigenvalues --- 0.00788 0.00989 0.01380 0.01517 0.01591 Eigenvalues --- 0.01729 0.01870 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02196 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02293 Eigenvalues --- 0.02301 0.02317 0.02322 0.02334 0.02503 Eigenvalues --- 0.02537 0.02543 0.02905 0.03212 0.04045 Eigenvalues --- 0.04931 0.04975 0.05193 0.05552 0.05672 Eigenvalues --- 0.05754 0.05861 0.05968 0.06335 0.06567 Eigenvalues --- 0.07715 0.08199 0.08544 0.09295 0.12317 Eigenvalues --- 0.15063 0.15317 0.15555 0.15896 0.15993 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16035 0.16067 0.16110 0.16733 0.17336 Eigenvalues --- 0.17896 0.19741 0.20340 0.21991 0.22086 Eigenvalues --- 0.22597 0.23033 0.23167 0.23937 0.24059 Eigenvalues --- 0.24251 0.24605 0.24743 0.25004 0.25053 Eigenvalues --- 0.25212 0.25890 0.26708 0.27186 0.27950 Eigenvalues --- 0.28870 0.29472 0.30074 0.30723 0.31794 Eigenvalues --- 0.33316 0.34148 0.34237 0.34913 0.34977 Eigenvalues --- 0.35065 0.35122 0.35398 0.35639 0.35799 Eigenvalues --- 0.35940 0.35950 0.35985 0.36043 0.36079 Eigenvalues --- 0.36171 0.36390 0.36544 0.36687 0.36947 Eigenvalues --- 0.37426 0.41554 0.42476 0.43040 0.43397 Eigenvalues --- 0.43740 0.44676 0.46018 0.46389 0.47065 Eigenvalues --- 0.47273 0.47525 0.48154 0.48370 0.48383 Eigenvalues --- 0.48703 0.50030 0.50634 0.51089 0.52981 Eigenvalues --- 0.53496 0.53952 0.56081 0.57287 0.60998 Eigenvalues --- 0.64432 0.66206 1.28147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.46057715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21112156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.725632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568464 2.601292 2 9 0 -3.556833 -0.948627 1.732523 3 9 0 -6.924173 -0.956227 -1.508429 4 8 0 -0.782463 0.317862 -1.213067 5 7 0 -2.185509 1.986127 0.811770 6 7 0 1.563809 -1.043263 0.235926 7 7 0 -1.977164 2.728111 -0.296801 8 7 0 -3.799973 3.456474 0.806332 9 7 0 8.661251 0.770485 -1.745174 10 6 0 -1.503146 -0.183679 -0.114883 11 6 0 -0.863791 -1.545509 0.272731 12 6 0 -1.377434 0.813512 1.056461 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773887 -2.473141 -0.935641 15 6 0 0.492089 -1.363917 0.888198 16 6 0 -3.929419 -0.769887 0.444909 17 6 0 -3.407406 -0.218019 -1.795944 18 6 0 2.656643 -0.934460 1.064371 19 6 0 -5.260753 -0.964997 0.137150 20 6 0 -4.734538 -0.403546 -2.158102 21 6 0 -3.281048 2.423675 1.445415 22 6 0 2.397079 -1.182602 2.384950 23 6 0 -5.637965 -0.774178 -1.179994 24 6 0 3.953439 -0.572927 0.482732 25 6 0 -2.970370 3.596938 -0.251952 26 6 0 5.120797 -0.537375 1.252847 27 6 0 4.031238 -0.254664 -0.876977 28 6 0 6.331898 -0.191518 0.686084 29 6 0 5.237737 0.091853 -1.455184 30 6 0 6.396811 0.125705 -0.674837 31 6 0 7.646044 0.481602 -1.265305 32 1 0 -1.518439 -1.986330 1.025275 33 1 0 -0.334408 1.113619 1.139820 34 1 0 -1.701163 0.378215 1.996731 35 1 0 -0.098827 -2.050053 -1.675090 36 1 0 -1.754766 -2.608261 -1.388286 37 1 0 -0.394648 -3.447284 -0.632359 38 1 0 -1.022495 1.255014 -1.303303 39 1 0 -2.679155 0.066374 -2.540516 40 1 0 -5.972092 -1.251202 0.896133 41 1 0 -5.068073 -0.265305 -3.175527 42 1 0 -3.649170 1.970921 2.350786 43 1 0 3.071651 -1.160843 3.223304 44 1 0 -3.091758 4.355836 -1.006494 45 1 0 5.088261 -0.786888 2.303834 46 1 0 3.129398 -0.282539 -1.469873 47 1 0 7.228757 -0.167771 1.287746 48 1 0 5.289343 0.337064 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521011 4.240003 6.279423 0.000000 5 N 4.941979 3.367655 6.041168 2.975166 0.000000 6 N 2.557707 5.335704 8.665806 3.075262 4.854502 7 N 5.853853 4.486860 6.286118 2.841858 1.350139 8 N 7.008937 4.507977 5.881384 4.799399 2.183677 9 N 9.329282 12.819177 15.682570 9.469516 11.210171 10 C 3.787833 2.866301 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344132 2.384609 3.809194 12 C 3.544491 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145846 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804548 2.977949 4.289309 16 C 5.209064 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249314 9.920273 4.310741 5.660395 19 C 6.519253 2.334272 2.339866 4.850144 4.315249 20 C 7.350511 4.101348 2.349901 4.127034 4.585654 21 C 5.786123 3.395718 5.781114 4.212470 1.339089 22 C 1.710648 5.994120 10.104226 5.030567 5.789288 23 C 7.460992 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622816 11.064994 5.108621 6.659107 25 C 6.973057 4.994421 6.159757 4.057465 2.083801 26 C 4.693866 8.700602 12.364521 6.454505 7.742397 27 C 4.962488 8.054185 10.995997 4.859265 6.820626 28 C 6.064791 9.972725 13.458235 7.381082 8.792278 29 C 6.276922 9.412148 12.207103 6.029304 7.989488 30 C 6.749111 10.296825 13.390821 7.201985 8.906592 31 C 8.172086 11.684904 14.643008 8.430259 10.160573 32 H 2.789242 2.394177 6.058278 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183850 2.296482 6.430142 3.339230 2.055263 35 H 4.385290 4.978230 6.914447 2.507558 5.179716 36 H 4.821290 3.967528 5.428298 3.088410 5.112161 37 H 3.909525 4.672833 7.043264 3.829354 5.900394 38 H 5.132308 4.527156 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937033 2.573825 2.602957 5.817468 4.982533 41 H 8.298026 5.180707 2.588764 4.749504 5.410791 42 H 5.647600 2.985722 5.846997 4.863297 2.123937 43 H 2.442976 6.797372 11.061088 6.059880 6.584576 44 H 7.926616 5.987974 6.569426 4.656259 3.121360 45 H 4.423411 8.665461 12.603992 6.932133 7.926134 46 H 4.890312 7.443434 10.076192 3.965991 6.212969 47 H 6.762499 10.822963 14.448034 8.406518 9.669241 48 H 7.097245 9.893112 12.322253 6.207987 8.342722 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588683 10.913567 13.000262 0.000000 10 C 3.204398 2.955725 4.401678 10.338435 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573766 2.420059 3.593955 10.422389 1.543450 13 C 4.635001 3.282228 4.147053 11.755469 1.526407 14 C 2.980259 5.376711 6.881280 10.009909 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503996 4.073993 4.243761 12.872225 2.558087 17 C 5.433461 3.601764 4.519718 12.109177 2.540345 18 C 1.375662 6.061303 7.812476 6.845122 4.388412 19 C 6.825726 4.960778 4.704370 14.155466 3.846244 20 C 6.768292 4.568898 4.955909 13.453475 3.829488 21 C 6.079076 2.197296 1.320752 12.471222 3.520477 22 C 2.309125 6.451315 7.900413 7.753213 4.739068 23 C 7.344576 5.142716 5.022164 14.393505 4.310439 24 C 2.447950 6.832026 8.743923 5.378830 5.502997 25 C 6.506019 1.320352 1.352012 12.062883 4.057660 26 C 3.733927 7.965291 9.784189 4.820108 6.772917 27 C 2.819334 6.733086 8.828020 4.820966 5.587059 28 C 4.864440 8.861761 10.769267 3.501764 7.875882 29 C 4.200724 7.768301 9.905318 3.502154 6.878359 30 C 5.055085 8.777180 10.828772 2.586319 7.925818 31 C 6.447672 9.929297 12.006367 1.159471 9.245201 32 H 3.318539 4.917751 5.905714 10.904196 2.133013 33 H 3.012041 2.714611 4.196466 9.453190 2.150165 34 H 3.972540 3.295220 3.911232 11.024306 2.194048 35 H 2.725797 5.315890 7.083628 9.203223 2.808863 36 H 4.012509 5.451392 6.766109 10.956126 2.750176 37 H 3.220061 6.383766 7.831217 10.051728 3.485350 38 H 3.786855 2.023476 4.124485 9.705923 1.926968 39 H 5.190633 3.551322 4.893915 11.390045 2.707253 40 H 7.567623 5.763460 5.185401 15.006613 4.704597 41 H 7.498339 5.176999 5.595973 13.842438 4.699245 42 H 6.382248 3.221592 2.148243 13.029366 3.915002 43 H 3.348409 7.280497 8.624418 7.723952 5.746921 44 H 7.236587 2.096538 2.144005 12.309899 4.891406 45 H 4.094354 8.308957 9.962397 5.620154 7.047035 46 H 2.437113 6.042938 8.196190 5.637911 4.827653 47 H 5.827902 9.779872 11.618941 3.482953 8.843854 48 H 4.827375 7.962424 10.164572 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396504 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815359 20 C 4.711232 4.804663 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431663 5.994505 5.375212 22 C 3.902108 4.471723 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158046 6.496366 24 C 4.918915 5.538013 6.991658 5.288687 3.573656 25 C 5.581912 3.463648 3.998929 6.491367 6.156188 26 C 6.147540 6.640065 8.275348 6.579055 4.716045 27 C 5.191283 5.842338 7.011914 5.292854 4.107537 28 C 7.333627 7.783384 9.376161 7.637275 5.959760 29 C 6.549449 7.112639 8.277422 6.556580 5.489252 30 C 7.510472 7.994333 9.381566 7.631575 6.287114 31 C 8.882118 9.323299 10.679007 8.929413 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154608 5.039805 3.415750 5.645341 6.465168 41 H 5.586178 5.717900 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756708 6.230373 5.514556 43 H 4.933716 5.328006 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776609 8.535245 6.906694 4.843737 46 H 4.536223 5.281594 6.177573 4.507746 3.699362 47 H 8.271502 8.665041 10.352891 8.619773 6.853693 48 H 7.009064 7.573947 8.532540 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183410 6.832162 4.136893 4.805324 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885409 7.713648 1.466523 9.229002 9.082050 25 C 4.524882 4.138697 7.343675 5.119425 4.769651 26 C 9.089182 9.062414 2.503048 10.450082 10.429769 27 C 8.086093 7.495282 2.473957 9.374120 8.860150 28 C 10.280433 10.050632 3.768628 11.631387 11.428050 29 C 9.401579 8.657403 3.750135 10.671024 10.009284 30 C 10.425303 9.874092 4.258832 11.736599 11.242202 31 C 11.767854 11.088272 5.685660 13.063113 12.444250 32 H 2.762135 3.828106 4.305725 3.979548 4.793995 33 H 4.117596 4.453682 3.625839 5.440117 5.704315 34 H 2.948121 4.201326 4.645738 4.234731 5.203378 35 H 4.561431 3.783866 4.042501 5.577368 4.943085 36 H 3.386641 2.934392 5.317676 4.161636 3.785818 37 H 4.563285 4.567143 4.301576 5.516600 5.516056 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695240 7.061118 4.014599 5.210200 43 H 7.542367 8.249845 2.210084 8.887725 9.511551 44 H 5.392706 4.652206 8.082069 5.858646 5.164944 45 H 9.207304 9.450299 2.733279 10.574892 10.795517 46 H 7.330130 6.545249 2.659115 8.569884 7.894921 47 H 11.206151 11.074277 4.641329 12.567709 12.451902 48 H 9.742654 8.743332 4.614765 10.953840 10.057225 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761732 8.799862 0.000000 24 C 7.889498 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204228 8.115829 0.000000 26 C 8.910437 3.019373 11.032939 1.398951 9.209992 27 C 8.126286 3.764533 9.687889 1.398626 8.015486 28 C 9.991223 4.398999 12.128452 2.417414 10.087839 29 C 9.296266 4.943703 10.913598 2.418030 9.005910 30 C 10.170403 5.203059 12.078941 2.792512 9.998619 31 C 11.424578 6.606479 13.343506 4.219359 11.110376 32 H 4.767751 4.222081 4.827321 5.677456 5.908664 33 H 3.239185 3.779418 6.088763 4.654228 3.879717 34 H 2.642705 4.402550 5.188257 5.930547 4.126456 35 H 6.314928 4.844166 5.705701 4.822755 6.493042 36 H 5.973255 5.788578 4.299590 6.342469 6.424442 37 H 6.864154 4.693258 5.910819 5.330217 7.510002 38 H 3.744633 5.589157 5.043351 5.593855 3.222447 39 H 4.669773 7.182500 3.363347 7.317106 4.217489 40 H 4.587826 8.500842 2.156269 9.957265 5.816605 41 H 5.637124 9.353546 2.136792 9.739875 5.278690 42 H 1.077124 6.819311 4.894618 8.231674 3.143079 43 H 7.507759 1.076271 9.767085 2.938355 8.439189 44 H 3.127449 8.503148 5.729775 8.726128 1.077030 45 H 9.004995 2.721329 11.277817 2.156389 9.523210 46 H 7.544290 4.025676 8.785920 2.139168 7.330815 47 H 10.825731 5.057554 13.115259 3.397043 10.980250 48 H 9.665398 5.881907 11.063429 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700686 4.999853 6.808002 6.231119 7.041184 34 H 6.923207 6.443535 8.159194 7.755388 8.531015 35 H 6.172964 4.573603 7.098135 5.754567 6.922987 36 H 7.650982 6.267272 8.691248 7.496012 8.627387 37 H 6.514729 5.462703 7.588460 6.702708 7.674110 38 H 6.891052 5.291606 7.754819 6.369185 7.531030 39 H 8.694444 6.920968 9.574786 7.990980 9.265929 40 H 11.121555 10.208017 12.351325 11.532248 12.544066 41 H 11.112946 9.385142 12.036478 10.454513 11.740950 42 H 9.187455 8.623244 10.347419 9.848523 10.652744 43 H 2.910397 4.307467 4.243382 5.305603 5.282746 44 H 9.823146 8.485903 10.599460 9.368210 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358928 3.320351 0.000000 34 H 9.900597 2.562848 1.772888 0.000000 35 H 8.158445 3.051447 4.241231 4.684681 0.000000 36 H 9.896343 2.503583 4.718170 4.514450 1.770872 37 H 8.971593 2.478919 4.893473 4.822192 1.768347 38 H 8.703055 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275012 4.487698 4.651916 3.447654 40 H 13.897052 4.515764 6.118435 4.701825 6.461005 41 H 12.878493 5.762688 6.552193 6.205034 5.489083 42 H 11.953076 4.685812 3.631673 2.541023 6.706776 43 H 6.615913 5.155742 4.595141 5.162648 5.902278 44 H 11.418277 6.842989 4.766719 5.174416 7.102118 45 H 4.570566 6.835339 5.862781 6.895510 6.658327 46 H 4.585395 5.543560 4.556063 5.982329 3.686144 47 H 2.667186 8.938091 7.672373 8.974643 8.124954 48 H 2.667297 8.013400 6.747019 8.315302 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055455 4.604979 2.384970 0.000000 40 H 4.984578 6.186029 5.968011 4.938623 0.000000 41 H 4.434148 6.199484 4.709914 2.494029 4.285751 42 H 6.207925 6.989135 4.556787 5.337889 4.230137 43 H 6.830526 5.666495 6.564189 8.234042 9.338799 44 H 7.101547 8.264567 3.739658 4.574161 6.584466 45 H 7.985999 6.764704 7.383912 9.193940 11.159239 46 H 5.410241 4.809983 4.430579 5.916697 9.453752 47 H 9.686115 8.518116 8.764760 10.624365 13.251023 48 H 7.716470 7.080954 6.490657 7.973169 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392407 7.465833 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551908 9.162446 2.247662 10.213648 0.000000 46 H 8.373057 8.100895 4.775004 7.773804 4.281633 47 H 13.082138 11.137026 4.691920 11.499547 2.448972 48 H 10.396493 10.303190 6.323593 9.414997 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654163137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255968298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003301 -0.000002040 2 9 0.000000410 -0.000003489 -0.000000853 3 9 0.000000161 -0.000000144 -0.000000613 4 8 -0.000000243 0.000001409 0.000000635 5 7 -0.000000549 -0.000001800 0.000002875 6 7 0.000000356 0.000000169 -0.000001429 7 7 -0.000000842 -0.000000085 0.000004155 8 7 -0.000000977 -0.000002143 0.000005186 9 7 -0.000000426 0.000005066 0.000000499 10 6 0.000000008 -0.000000301 -0.000000005 11 6 0.000000504 -0.000000689 -0.000001888 12 6 -0.000000206 -0.000001855 0.000001344 13 6 0.000000082 -0.000000270 -0.000000204 14 6 0.000000670 0.000001023 -0.000003154 15 6 0.000000411 -0.000001037 -0.000001715 16 6 0.000000263 -0.000001841 -0.000000582 17 6 -0.000000133 0.000001370 0.000000094 18 6 0.000000423 -0.000000625 -0.000001278 19 6 0.000000251 -0.000001865 -0.000000752 20 6 -0.000000056 0.000001434 -0.000000014 21 6 -0.000000754 -0.000003073 0.000003650 22 6 0.000000496 -0.000002439 -0.000001725 23 6 0.000000125 -0.000000179 -0.000000505 24 6 0.000000179 0.000000570 -0.000000933 25 6 -0.000001285 -0.000000805 0.000005113 26 6 0.000000174 -0.000000071 -0.000001034 27 6 -0.000000053 0.000002431 -0.000000480 28 6 0.000000055 0.000001027 -0.000000502 29 6 -0.000000266 0.000003609 -0.000000225 30 6 -0.000000152 0.000002898 -0.000000174 31 6 -0.000000120 0.000004189 0.000000101 32 1 0.000000683 -0.000001875 -0.000002443 33 1 -0.000000286 -0.000001663 0.000001671 34 1 -0.000000007 -0.000003257 0.000000797 35 1 0.000000484 0.000002238 -0.000002639 36 1 0.000000675 0.000001325 -0.000003262 37 1 0.000001004 0.000000732 -0.000004504 38 1 -0.000000528 0.000001433 0.000001920 39 1 -0.000000254 0.000002603 0.000000447 40 1 0.000000436 -0.000003109 -0.000001083 41 1 -0.000000202 0.000002705 0.000000188 42 1 -0.000000485 -0.000004350 0.000003118 43 1 0.000000578 -0.000003407 -0.000001686 44 1 -0.000001479 0.000000391 0.000006300 45 1 0.000000407 -0.000001509 -0.000001343 46 1 -0.000000045 0.000002971 -0.000000502 47 1 0.000000143 0.000000539 -0.000000671 48 1 -0.000000318 0.000005050 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 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 19 20 91 DE= -3.23D-11 DEPred=-1.73D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00221 0.00326 0.00375 0.00639 Eigenvalues --- 0.00804 0.00989 0.01392 0.01520 0.01589 Eigenvalues --- 0.01740 0.01871 0.01956 0.02109 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02236 Eigenvalues --- 0.02237 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02503 Eigenvalues --- 0.02539 0.02552 0.02903 0.03211 0.04057 Eigenvalues --- 0.04935 0.04975 0.05205 0.05555 0.05673 Eigenvalues --- 0.05755 0.05862 0.05968 0.06360 0.06621 Eigenvalues --- 0.07733 0.08238 0.08553 0.09313 0.12323 Eigenvalues --- 0.15141 0.15313 0.15554 0.15889 0.15995 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16036 0.16066 0.16112 0.16736 0.17350 Eigenvalues --- 0.17900 0.19735 0.20371 0.21977 0.22083 Eigenvalues --- 0.22597 0.23081 0.23172 0.23981 0.24076 Eigenvalues --- 0.24255 0.24598 0.24746 0.25004 0.25053 Eigenvalues --- 0.25203 0.25890 0.26709 0.27210 0.27986 Eigenvalues --- 0.28884 0.29467 0.30096 0.30689 0.31917 Eigenvalues --- 0.33319 0.34144 0.34274 0.34912 0.34977 Eigenvalues --- 0.35064 0.35130 0.35399 0.35648 0.35802 Eigenvalues --- 0.35940 0.35945 0.35982 0.36044 0.36078 Eigenvalues --- 0.36171 0.36392 0.36546 0.36686 0.36929 Eigenvalues --- 0.37389 0.41537 0.42471 0.43041 0.43413 Eigenvalues --- 0.43792 0.44737 0.46075 0.46424 0.47067 Eigenvalues --- 0.47282 0.47536 0.48153 0.48372 0.48400 Eigenvalues --- 0.48696 0.50031 0.50599 0.51094 0.53022 Eigenvalues --- 0.53505 0.53988 0.56087 0.57301 0.61119 Eigenvalues --- 0.64508 0.66207 1.28166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.65184005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27016114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88623 0.00000 0.00000 0.00001 0.00001 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00001 0.00001 -0.80929 D7 1.31352 -0.00000 0.00000 0.00001 0.00001 1.31353 D8 3.02646 -0.00000 0.00000 -0.00001 -0.00001 3.02645 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 1.06292 -0.00000 0.00000 -0.00001 -0.00001 1.06291 D12 3.13055 -0.00000 0.00000 -0.00001 -0.00001 3.13054 D13 1.96935 -0.00000 0.00000 -0.00002 -0.00002 1.96933 D14 -2.23856 -0.00000 0.00000 -0.00002 -0.00002 -2.23858 D15 -0.17093 -0.00000 0.00000 -0.00002 -0.00002 -0.17095 D16 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 0.00001 0.00001 -3.01570 D19 0.13195 0.00000 0.00000 0.00001 0.00001 0.13196 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.13086 0.00000 0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 -0.00000 -0.00000 -3.13075 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 -0.00001 -0.00001 -0.92198 D31 1.23182 -0.00000 0.00000 -0.00001 -0.00001 1.23181 D32 -3.00171 -0.00000 0.00000 -0.00001 -0.00001 -3.00172 D33 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D34 -0.82937 -0.00000 0.00000 -0.00001 -0.00001 -0.82938 D35 1.22028 -0.00000 0.00000 -0.00001 -0.00001 1.22027 D36 1.17289 -0.00000 0.00000 -0.00001 -0.00001 1.17288 D37 -2.95651 -0.00000 0.00000 -0.00001 -0.00001 -2.95652 D38 -0.90686 -0.00000 0.00000 -0.00001 -0.00001 -0.90687 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00001 -0.00001 -3.03886 D49 0.10290 -0.00000 0.00000 -0.00001 -0.00001 0.10289 D50 1.18512 -0.00000 0.00000 -0.00001 -0.00001 1.18511 D51 -1.95631 -0.00000 0.00000 -0.00001 -0.00001 -1.95632 D52 -0.93621 -0.00000 0.00000 -0.00001 -0.00001 -0.93622 D53 2.20555 -0.00000 0.00000 -0.00001 -0.00001 2.20554 D54 1.12685 0.00000 0.00000 -0.00001 -0.00001 1.12685 D55 -0.97235 0.00000 0.00000 -0.00001 -0.00001 -0.97236 D56 -3.06684 0.00000 0.00000 -0.00001 -0.00001 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00001 -0.00001 -3.14019 D59 1.04850 0.00000 0.00000 -0.00001 -0.00001 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00001 -0.00001 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00001 -0.00001 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00001 -0.00001 -1.02315 D63 1.84641 -0.00000 0.00000 -0.00003 -0.00003 1.84638 D64 -1.28851 -0.00000 0.00000 -0.00003 -0.00003 -1.28855 D65 -2.27434 -0.00000 0.00000 -0.00003 -0.00003 -2.27437 D66 0.87392 -0.00000 0.00000 -0.00003 -0.00003 0.87389 D67 -0.18489 -0.00000 0.00000 -0.00003 -0.00003 -0.18492 D68 2.96337 -0.00000 0.00000 -0.00003 -0.00003 2.96334 D69 0.00583 -0.00000 0.00000 0.00000 0.00000 0.00583 D70 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D71 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D74 0.00729 -0.00000 0.00000 0.00000 0.00000 0.00729 D75 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D76 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D79 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 -0.00000 0.00000 -0.00000 -0.00000 -3.13608 D81 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D82 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06200 -0.00000 0.00000 -0.00005 -0.00005 -3.06205 D90 0.07936 -0.00000 0.00000 -0.00005 -0.00005 0.07931 D91 0.08231 -0.00000 0.00000 -0.00005 -0.00005 0.08225 D92 -3.05952 -0.00000 0.00000 -0.00006 -0.00006 -3.05957 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00001 -0.00001 0.00844 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13292 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.947857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568407 2.601296 2 9 0 -3.556840 -0.948677 1.732507 3 9 0 -6.924157 -0.956246 -1.508469 4 8 0 -0.782463 0.317907 -1.213037 5 7 0 -2.185546 1.986126 0.811808 6 7 0 1.563819 -1.043252 0.235922 7 7 0 -1.977188 2.728133 -0.296744 8 7 0 -3.800038 3.456443 0.806358 9 7 0 8.661284 0.770380 -1.745206 10 6 0 -1.503151 -0.183659 -0.114867 11 6 0 -0.863782 -1.545489 0.272730 12 6 0 -1.377462 0.813516 1.056492 13 6 0 -2.968398 -0.395084 -0.486709 14 6 0 -0.773871 -2.473105 -0.935652 15 6 0 0.492096 -1.363891 0.888198 16 6 0 -3.929419 -0.769912 0.444893 17 6 0 -3.407398 -0.217983 -1.795942 18 6 0 2.656653 -0.934437 1.064367 19 6 0 -5.260749 -0.965034 0.137121 20 6 0 -4.734525 -0.403518 -2.158113 21 6 0 -3.281110 2.423641 1.445434 22 6 0 2.397084 -1.182553 2.384950 23 6 0 -5.637954 -0.774188 -1.180021 24 6 0 3.953452 -0.572926 0.482724 25 6 0 -2.970413 3.596939 -0.251906 26 6 0 5.120798 -0.537308 1.252853 27 6 0 4.031267 -0.254752 -0.877006 28 6 0 6.331904 -0.191477 0.686083 29 6 0 5.237771 0.091738 -1.455219 30 6 0 6.396834 0.125654 -0.674859 31 6 0 7.646072 0.481523 -1.265332 32 1 0 -1.518425 -1.986324 1.025270 33 1 0 -0.334440 1.113635 1.139865 34 1 0 -1.701194 0.378203 1.996754 35 1 0 -0.098822 -2.050000 -1.675100 36 1 0 -1.754752 -2.608234 -1.388294 37 1 0 -0.394617 -3.447246 -0.632383 38 1 0 -1.022498 1.255061 -1.303256 39 1 0 -2.679146 0.066439 -2.540502 40 1 0 -5.972089 -1.251267 0.896093 41 1 0 -5.068056 -0.265256 -3.175537 42 1 0 -3.649245 1.970867 2.350789 43 1 0 3.071654 -1.160786 3.223305 44 1 0 -3.091797 4.355848 -1.006437 45 1 0 5.088250 -0.786745 2.303858 46 1 0 3.129437 -0.282677 -1.469914 47 1 0 7.228754 -0.167678 1.287757 48 1 0 5.289390 0.336876 -2.506140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.520985 4.240003 6.279423 0.000000 5 N 4.941949 3.367669 6.041165 2.975162 0.000000 6 N 2.557707 5.335716 8.665808 3.075269 4.854536 7 N 5.853815 4.486879 6.286130 2.841856 1.350139 8 N 7.008913 4.507990 5.881358 4.799387 2.183677 9 N 9.329283 12.819212 15.682579 9.469546 11.210267 10 C 3.787816 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120848 6.344133 2.384609 3.809195 12 C 3.544462 2.883055 6.362148 2.398002 1.444952 13 C 4.969807 2.361704 4.123946 2.411269 2.822971 14 C 3.954024 4.145826 6.360424 2.804776 4.993114 15 C 1.743646 4.156820 7.804550 2.977941 4.289314 16 C 5.209063 1.352301 3.580335 3.719599 3.281991 17 C 6.196662 3.606410 3.604895 2.741759 3.626483 18 C 2.533757 6.249329 9.920276 4.310737 5.660421 19 C 6.519256 2.334272 2.339866 4.850145 4.315254 20 C 7.350510 4.101348 2.349901 4.127035 4.585643 21 C 5.786103 3.395728 5.781088 4.212460 1.339090 22 C 1.710648 5.994130 10.104230 5.030547 5.789283 23 C 7.460994 3.583894 1.339904 4.976902 4.848282 24 C 3.971891 7.622837 11.064998 5.108628 6.659155 25 C 6.973023 4.994438 6.159752 4.057456 2.083800 26 C 4.693866 8.700615 12.364520 6.454495 7.742410 27 C 4.962489 8.054220 10.996007 4.859306 6.820733 28 C 6.064791 9.972744 13.458235 7.381081 8.792310 29 C 6.276924 9.412186 12.207113 6.029347 7.989603 30 C 6.749113 10.296856 13.390827 7.202008 8.906671 31 C 8.172088 11.684937 14.643015 8.430285 10.160663 32 H 2.789247 2.394167 6.058287 3.295625 4.033730 33 H 3.239368 3.871462 7.397463 2.523896 2.072549 34 H 3.183831 2.296489 6.430139 3.339230 2.055263 35 H 4.385304 4.978211 6.914425 2.507559 5.179714 36 H 4.821301 3.967499 5.428283 3.088424 5.112159 37 H 3.909551 4.672816 7.043259 3.829356 5.900394 38 H 5.132271 4.527163 6.305678 0.971603 2.522030 39 H 6.390071 4.478773 4.486769 2.328692 3.894461 40 H 6.937039 2.573825 2.602958 5.817469 4.982541 41 H 8.298026 5.180707 2.588763 4.749504 5.410776 42 H 5.647591 2.985723 5.846958 4.863287 2.123937 43 H 2.442974 6.797382 11.061093 6.059858 6.584567 44 H 7.926579 5.987993 6.569427 4.656251 3.121360 45 H 4.423411 8.665463 12.603988 6.932105 7.926105 46 H 4.890316 7.443478 10.076207 3.966063 6.213113 47 H 6.762498 10.822976 14.448032 8.406507 9.669253 48 H 7.097247 9.893157 12.322267 6.208050 8.342870 6 7 8 9 10 6 N 0.000000 7 N 5.200559 0.000000 8 N 7.024501 2.251677 0.000000 9 N 7.588685 10.913658 13.000383 0.000000 10 C 3.204412 2.955728 4.401669 10.338469 0.000000 11 C 2.479284 4.452844 5.824575 10.008107 1.553577 12 C 3.573801 2.420058 3.593955 10.422466 1.543450 13 C 4.635009 3.282235 4.147036 11.755493 1.526406 14 C 2.980246 5.376714 6.881266 10.009882 2.539114 15 C 1.294938 4.924034 6.454823 8.844521 2.525885 16 C 5.504004 4.074010 4.243757 12.872251 2.558086 17 C 5.433465 3.601762 4.519683 12.109192 2.540345 18 C 1.375662 6.061314 7.812506 6.845123 4.388419 19 C 6.825731 4.960795 4.704361 14.155487 3.846243 20 C 6.768294 4.568899 4.955871 13.453484 3.829487 21 C 6.079113 2.197296 1.320751 12.471337 3.520468 22 C 2.309125 6.451295 7.900415 7.753215 4.739061 23 C 7.344578 5.142727 5.022139 14.393518 4.310438 24 C 2.447951 6.832061 8.743978 5.378831 5.503014 25 C 6.506045 1.320352 1.352013 12.062992 4.057655 26 C 3.733929 7.965285 9.784208 4.820108 6.772918 27 C 2.819333 6.733190 8.828138 4.820967 5.587101 28 C 4.864442 8.861777 10.769310 3.501764 7.875892 29 C 4.200724 7.768416 9.905451 3.502155 6.878402 30 C 5.055086 8.777251 10.828867 2.586319 7.925846 31 C 6.447674 9.929379 12.006477 1.159471 9.245232 32 H 3.318537 4.917753 5.905709 10.904193 2.133014 33 H 3.012086 2.714604 4.196469 9.453280 2.150165 34 H 3.972578 3.295220 3.911234 11.024383 2.194049 35 H 2.725788 5.315889 7.083611 9.203201 2.808860 36 H 4.012500 5.451401 6.766092 10.956104 2.750178 37 H 3.220034 6.383768 7.831206 10.051671 3.485351 38 H 3.786865 2.023473 4.124474 9.705971 1.926970 39 H 5.190636 3.551311 4.893874 11.390057 2.707254 40 H 7.567629 5.763481 5.185402 15.006636 4.704597 41 H 7.498340 5.176996 5.595927 13.842441 4.699245 42 H 6.382289 3.221592 2.148242 13.029485 3.914992 43 H 3.348408 7.280470 8.624418 7.723954 5.746913 44 H 7.236608 2.096538 2.144005 12.310007 4.891403 45 H 4.094358 8.308906 9.962370 5.620154 7.047021 46 H 2.437111 6.043089 8.196344 5.637912 4.827715 47 H 5.827904 9.779864 11.618961 3.482953 8.843855 48 H 4.827373 7.962581 10.164745 3.483765 7.219955 11 12 13 14 15 11 C 0.000000 12 C 2.538317 0.000000 13 C 2.515866 2.524532 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874834 3.847593 2.481826 0.000000 16 C 3.166905 3.064929 1.389943 3.842428 4.483206 17 C 3.537182 3.649797 1.392184 3.572274 4.870705 18 C 3.659718 4.396530 5.859857 4.258647 2.213768 19 C 4.437187 4.369028 2.443129 4.853575 5.815362 20 C 4.711236 4.804658 2.431639 4.632966 6.125349 21 C 4.792984 2.523422 3.431644 5.994493 5.375221 22 C 3.902108 4.471720 6.136361 4.769369 2.429429 23 C 5.049565 5.067010 2.784050 5.158036 6.496368 24 C 4.918915 5.538057 6.991669 5.288673 3.573656 25 C 5.581908 3.463647 3.998923 6.491359 6.156188 26 C 6.147542 6.640080 8.275348 6.579057 4.716046 27 C 5.191282 5.842428 7.011942 5.292815 4.107537 28 C 7.333629 7.783414 9.376167 7.637270 5.959762 29 C 6.549448 7.112732 8.277452 6.556540 5.489252 30 C 7.510473 7.994399 9.381585 7.631552 6.287115 31 C 8.882119 9.323371 10.679029 8.929388 7.695623 32 H 1.090509 2.803560 2.630693 2.153261 2.109125 33 H 2.846588 1.088539 3.443793 4.167202 2.623858 34 H 2.715531 1.085537 2.893331 4.193911 3.012360 35 H 2.152612 4.158875 3.519302 1.086965 2.718534 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727416 38 H 3.217452 2.426803 2.678853 3.754487 3.735689 39 H 3.715930 3.897548 2.124791 3.557373 4.884527 40 H 5.154604 5.039807 3.415750 5.645320 6.465171 41 H 5.586184 5.717894 3.413973 5.322753 6.973968 42 H 4.943873 2.859312 3.756684 6.230358 5.514570 43 H 4.933716 5.327999 7.129707 5.814394 3.485412 44 H 6.436311 4.443281 4.780869 7.211962 7.010660 45 H 6.334656 6.776591 8.535235 6.906715 4.843740 46 H 4.536221 5.281714 6.177614 4.507685 3.699362 47 H 8.271504 8.665054 10.352891 8.619777 6.853694 48 H 7.009062 7.574064 8.532580 6.864806 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617187 6.742951 0.000000 19 C 1.380302 2.780239 7.971572 0.000000 20 C 2.749196 1.388113 8.080579 2.420807 0.000000 21 C 3.408837 4.183377 6.832198 4.136880 4.805288 22 C 6.630138 7.218190 1.368531 7.983887 8.491535 23 C 2.357850 2.379938 8.594385 1.383318 1.382116 24 C 7.885423 7.713652 1.466523 9.229013 9.082052 25 C 4.524889 4.138675 7.343692 5.119432 4.769631 26 C 9.089188 9.062409 2.503049 10.450087 10.429764 27 C 8.086120 7.495301 2.473957 9.374141 8.860163 28 C 10.280444 10.050630 3.768629 11.631395 11.428047 29 C 9.401609 8.657423 3.750136 10.671046 10.009297 30 C 10.425325 9.874102 4.258833 11.736616 11.242208 31 C 11.767878 11.088285 5.685662 13.063132 12.444257 32 H 2.762135 3.828119 4.305725 3.979552 4.794007 33 H 4.117598 4.453677 3.625870 5.440118 5.704311 34 H 2.948123 4.201323 4.645772 4.234732 5.203374 35 H 4.561412 3.783856 4.042499 5.577346 4.943071 36 H 3.386618 2.934402 5.317671 4.161611 3.785821 37 H 4.563274 4.567150 4.301560 5.516588 5.516061 38 H 3.950536 2.846111 4.892411 4.996627 4.154613 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828666 2.159468 8.837178 3.391242 1.079588 42 H 3.350046 4.695203 7.061162 4.014572 5.210157 43 H 7.542372 8.249839 2.210085 8.887732 9.511548 44 H 5.392717 4.652188 8.082080 5.858658 5.164928 45 H 9.207301 9.450285 2.733280 10.574891 10.795506 46 H 7.330167 6.545280 2.659116 8.569912 7.894943 47 H 11.206156 11.074270 4.641329 12.567713 12.451895 48 H 9.742691 8.743362 4.614766 10.953868 10.057245 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761706 8.799864 0.000000 24 C 7.889557 2.532270 9.736545 0.000000 25 C 2.086653 7.655493 5.204222 8.115871 0.000000 26 C 8.910464 3.019372 11.032939 1.398951 9.209995 27 C 8.126400 3.764535 9.687904 1.398626 8.015598 28 C 9.991271 4.398999 12.128454 2.417414 10.087865 29 C 9.296392 4.943705 10.913614 2.418031 9.006036 30 C 10.170496 5.203060 12.078950 2.792513 9.998702 31 C 11.424683 6.606480 13.343517 4.219360 11.110473 32 H 4.767745 4.222083 4.827329 5.677455 5.908662 33 H 3.239190 3.779409 6.088761 4.654282 3.879714 34 H 2.642708 4.402560 5.188254 5.930595 4.126457 35 H 6.314915 4.844173 5.705680 4.822745 6.493030 36 H 5.973236 5.788581 4.299577 6.342458 6.424436 37 H 6.864145 4.693264 5.910815 5.330187 7.509996 38 H 3.744624 5.589129 5.043360 5.593866 3.222438 39 H 4.669738 7.182491 3.363348 7.317106 4.217457 40 H 4.587820 8.500851 2.156270 9.957278 5.816620 41 H 5.637084 9.353542 2.136792 9.739874 5.278662 42 H 1.077124 6.819333 4.894580 8.231740 3.143079 43 H 7.507766 1.076271 9.767088 2.938356 8.439171 44 H 3.127448 8.503129 5.729775 8.726164 1.077030 45 H 9.004980 2.721326 11.277811 2.156389 9.523165 46 H 7.544437 4.025679 8.785942 2.139168 7.330971 47 H 10.825758 5.057553 13.115257 3.397044 10.980251 48 H 9.665557 5.881909 11.063449 3.397907 9.161546 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421262 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799318 6.116868 8.060037 7.491152 8.366733 33 H 5.700702 4.999965 6.808038 6.231233 7.041263 34 H 6.923231 6.443620 8.159231 7.755476 8.531082 35 H 6.172971 4.573566 7.098135 5.754529 6.922969 36 H 7.650985 6.267241 8.691246 7.495979 8.627368 37 H 6.514727 5.462629 7.588444 6.702631 7.674062 38 H 6.891035 5.291669 7.754816 6.369253 7.531064 39 H 8.694434 6.920985 9.574780 7.990999 9.265935 40 H 11.121563 10.208039 12.351336 11.532271 12.544085 41 H 11.112938 9.385150 12.036471 10.454521 11.740950 42 H 9.187494 8.623358 10.347478 9.848648 10.652843 43 H 2.910395 4.307471 4.243381 5.305607 5.282749 44 H 9.823140 8.486014 10.599478 9.368338 10.394163 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861662 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.359014 3.320346 0.000000 34 H 9.900670 2.562845 1.772888 0.000000 35 H 8.158425 3.051447 4.241241 4.684685 0.000000 36 H 9.896323 2.503580 4.718175 4.514446 1.770872 37 H 8.971540 2.478921 4.893477 4.822195 1.768347 38 H 8.703097 4.021760 2.542099 3.481317 3.451792 39 H 10.411940 4.275026 4.487691 4.651911 3.447653 40 H 13.897072 4.515763 6.118437 4.701826 6.460981 41 H 12.878494 5.762702 6.552187 6.205029 5.489072 42 H 11.953186 4.685803 3.631682 2.541027 6.706762 43 H 6.615916 5.155744 4.595126 5.162654 5.902287 44 H 11.418374 6.842988 4.766716 5.174417 7.102105 45 H 4.570566 6.835344 5.862755 6.895504 6.658350 46 H 4.585395 5.543553 4.556213 5.982436 3.686080 47 H 2.667186 8.938093 7.672388 8.974666 8.124963 48 H 2.667297 8.013393 6.747160 8.315409 5.951523 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932998 4.791241 0.000000 39 H 3.055481 4.604994 2.384971 0.000000 40 H 4.984547 6.186012 5.968020 4.938624 0.000000 41 H 4.434159 6.199493 4.709919 2.494029 4.285751 42 H 6.207899 6.989125 4.556778 5.337853 4.230117 43 H 6.830530 5.666504 6.564156 8.234031 9.338811 44 H 7.101545 8.264562 3.739650 4.574131 6.584485 45 H 7.986018 6.764733 7.383866 9.193922 11.159242 46 H 5.410192 4.809877 4.430686 5.916729 9.453778 47 H 9.686121 8.518116 8.764741 10.624353 13.251030 48 H 7.716423 7.080854 6.490756 7.973198 11.870901 41 42 43 44 45 41 H 0.000000 42 H 6.128095 0.000000 43 H 10.392402 7.465856 0.000000 44 H 5.474048 4.155701 9.290430 0.000000 45 H 11.551895 9.162447 2.247655 10.213593 0.000000 46 H 8.373073 8.101034 4.775010 7.773962 4.281633 47 H 13.082127 11.137067 4.691917 11.499538 2.448971 48 H 10.396506 10.303343 6.323597 9.415176 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899131 0.0621040 0.0603548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7644723770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7246528767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 639. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003319 -0.000002197 2 9 0.000000332 -0.000003411 -0.000000953 3 9 0.000000130 -0.000000148 -0.000000579 4 8 -0.000000092 0.000001200 0.000000567 5 7 -0.000000600 -0.000001766 0.000003011 6 7 0.000000396 0.000000165 -0.000001548 7 7 -0.000001195 -0.000000539 0.000003945 8 7 -0.000001195 -0.000002366 0.000004801 9 7 -0.000000436 0.000005190 0.000000460 10 6 0.000000248 -0.000000381 -0.000000037 11 6 0.000000378 -0.000000390 -0.000001885 12 6 -0.000000193 -0.000001652 0.000001467 13 6 -0.000000067 -0.000000343 -0.000000231 14 6 0.000000692 0.000000913 -0.000003226 15 6 0.000000445 -0.000001045 -0.000001565 16 6 0.000000137 -0.000001946 -0.000000453 17 6 -0.000000028 0.000001324 0.000000199 18 6 0.000000132 -0.000000613 -0.000001333 19 6 0.000000451 -0.000001797 -0.000000703 20 6 -0.000000186 0.000001385 -0.000000044 21 6 -0.000000327 -0.000003064 0.000003911 22 6 0.000000619 -0.000002524 -0.000001541 23 6 0.000000128 -0.000000137 -0.000000606 24 6 0.000000311 0.000000625 -0.000000953 25 6 -0.000001108 -0.000000121 0.000005483 26 6 0.000000284 -0.000000127 -0.000000982 27 6 0.000000008 0.000002489 -0.000000662 28 6 0.000000083 0.000001073 -0.000000628 29 6 -0.000000202 0.000003617 -0.000000120 30 6 -0.000000112 0.000003023 -0.000000218 31 6 -0.000000347 0.000003896 0.000000298 32 1 0.000000670 -0.000001908 -0.000002419 33 1 -0.000000315 -0.000001655 0.000001791 34 1 -0.000000001 -0.000003293 0.000000670 35 1 0.000000480 0.000002240 -0.000002642 36 1 0.000000697 0.000001346 -0.000003248 37 1 0.000000992 0.000000739 -0.000004514 38 1 -0.000000623 0.000001427 0.000001910 39 1 -0.000000255 0.000002603 0.000000449 40 1 0.000000416 -0.000003100 -0.000001091 41 1 -0.000000194 0.000002707 0.000000157 42 1 -0.000000473 -0.000004362 0.000003042 43 1 0.000000617 -0.000003386 -0.000001708 44 1 -0.000001474 0.000000383 0.000006233 45 1 0.000000388 -0.000001533 -0.000001332 46 1 -0.000000039 0.000002982 -0.000000489 47 1 0.000000123 0.000000522 -0.000000663 48 1 -0.000000348 0.000005078 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000070 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= -1.14D-11 DEPred=-1.95D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00247 0.00332 0.00353 0.00645 Eigenvalues --- 0.00787 0.00989 0.01378 0.01521 0.01590 Eigenvalues --- 0.01732 0.01871 0.01955 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02293 Eigenvalues --- 0.02301 0.02317 0.02322 0.02334 0.02507 Eigenvalues --- 0.02541 0.02551 0.02943 0.03215 0.04043 Eigenvalues --- 0.04939 0.04990 0.05193 0.05551 0.05672 Eigenvalues --- 0.05755 0.05851 0.05973 0.06364 0.06553 Eigenvalues --- 0.07737 0.08207 0.08546 0.09291 0.12339 Eigenvalues --- 0.15039 0.15322 0.15556 0.15894 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16037 0.16068 0.16112 0.16748 0.17344 Eigenvalues --- 0.17883 0.19703 0.20378 0.22001 0.22092 Eigenvalues --- 0.22605 0.23026 0.23169 0.23918 0.24063 Eigenvalues --- 0.24251 0.24616 0.24743 0.25003 0.25057 Eigenvalues --- 0.25213 0.25884 0.26738 0.27177 0.27961 Eigenvalues --- 0.28884 0.29496 0.30071 0.30731 0.31873 Eigenvalues --- 0.33300 0.34189 0.34255 0.34956 0.34977 Eigenvalues --- 0.35065 0.35158 0.35411 0.35694 0.35806 Eigenvalues --- 0.35940 0.35954 0.35993 0.36046 0.36082 Eigenvalues --- 0.36176 0.36394 0.36550 0.36694 0.36980 Eigenvalues --- 0.37455 0.41545 0.42473 0.43038 0.43427 Eigenvalues --- 0.43816 0.44732 0.46037 0.46436 0.47063 Eigenvalues --- 0.47258 0.47537 0.48161 0.48375 0.48404 Eigenvalues --- 0.48699 0.50011 0.50590 0.51243 0.53017 Eigenvalues --- 0.53514 0.54000 0.56133 0.57295 0.61044 Eigenvalues --- 0.64535 0.66215 1.28167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.89721178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47246 0.52754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92328 0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 -0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 -0.00000 0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 -0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 -0.00000 0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A72 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 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3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.178827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568435 2.601293 2 9 0 -3.556838 -0.948650 1.732514 3 9 0 -6.924165 -0.956239 -1.508450 4 8 0 -0.782464 0.317885 -1.213053 5 7 0 -2.185529 1.986127 0.811789 6 7 0 1.563815 -1.043256 0.235923 7 7 0 -1.977181 2.728121 -0.296774 8 7 0 -3.800004 3.456462 0.806351 9 7 0 8.661269 0.770431 -1.745189 10 6 0 -1.503149 -0.183669 -0.114876 11 6 0 -0.863787 -1.545498 0.272730 12 6 0 -1.377449 0.813514 1.056476 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773879 -2.473123 -0.935647 15 6 0 0.492093 -1.363903 0.888198 16 6 0 -3.929420 -0.769899 0.444901 17 6 0 -3.407402 -0.218003 -1.795944 18 6 0 2.656648 -0.934448 1.064368 19 6 0 -5.260751 -0.965016 0.137134 20 6 0 -4.734531 -0.403535 -2.158108 21 6 0 -3.281077 2.423661 1.445428 22 6 0 2.397082 -1.182577 2.384949 23 6 0 -5.637960 -0.774185 -1.180009 24 6 0 3.953446 -0.572926 0.482728 25 6 0 -2.970394 3.596940 -0.251927 26 6 0 5.120798 -0.537342 1.252850 27 6 0 4.031254 -0.254708 -0.876992 28 6 0 6.331901 -0.191498 0.686084 29 6 0 5.237755 0.091795 -1.455201 30 6 0 6.396824 0.125678 -0.674847 31 6 0 7.646059 0.481561 -1.265317 32 1 0 -1.518431 -1.986327 1.025272 33 1 0 -0.334425 1.113627 1.139843 34 1 0 -1.701180 0.378209 1.996741 35 1 0 -0.098824 -2.050027 -1.675095 36 1 0 -1.754759 -2.608247 -1.388291 37 1 0 -0.394633 -3.447265 -0.632371 38 1 0 -1.022500 1.255037 -1.303283 39 1 0 -2.679151 0.066404 -2.540510 40 1 0 -5.972091 -1.251234 0.896112 41 1 0 -5.068064 -0.265284 -3.175533 42 1 0 -3.649202 1.970898 2.350793 43 1 0 3.071653 -1.160814 3.223304 44 1 0 -3.091782 4.355843 -1.006463 45 1 0 5.088255 -0.786817 2.303846 46 1 0 3.129419 -0.282608 -1.469894 47 1 0 7.228756 -0.167726 1.287752 48 1 0 5.289368 0.336970 -2.506114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722102 4.673628 0.000000 4 O 4.520998 4.240004 6.279423 0.000000 5 N 4.941964 3.367661 6.041167 2.975165 0.000000 6 N 2.557707 5.335712 8.665807 3.075265 4.854519 7 N 5.853836 4.486867 6.286121 2.841858 1.350139 8 N 7.008925 4.507984 5.881379 4.799397 2.183677 9 N 9.329282 12.819196 15.682576 9.469533 11.210222 10 C 3.787825 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544478 2.883052 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145837 6.360430 2.804773 4.993115 15 C 1.743645 4.156819 7.804550 2.977945 4.289312 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249322 9.920275 4.310739 5.660409 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585650 21 C 5.786112 3.395724 5.781109 4.212468 1.339089 22 C 1.710648 5.994126 10.104229 5.030558 5.789287 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622828 11.064997 5.108626 6.659132 25 C 6.973041 4.994429 6.159756 4.057463 2.083800 26 C 4.693865 8.700610 12.364521 6.454501 7.742405 27 C 4.962489 8.054204 10.996003 4.859287 6.820682 28 C 6.064790 9.972736 13.458236 7.381083 8.792296 29 C 6.276923 9.412169 12.207110 6.029327 7.989548 30 C 6.749112 10.296842 13.390825 7.201998 8.906634 31 C 8.172087 11.684922 14.643013 8.430274 10.160621 32 H 2.789244 2.394173 6.058283 3.295624 4.033730 33 H 3.239388 3.871459 7.397464 2.523898 2.072549 34 H 3.183842 2.296484 6.430140 3.339230 2.055263 35 H 4.385296 4.978222 6.914437 2.507559 5.179716 36 H 4.821295 3.967515 5.428290 3.088416 5.112160 37 H 3.909537 4.672826 7.043261 3.829355 5.900394 38 H 5.132292 4.527159 6.305671 0.971603 2.522034 39 H 6.390074 4.478773 4.486769 2.328692 3.894471 40 H 6.937037 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749504 5.410785 42 H 5.647593 2.985726 5.846988 4.863296 2.123937 43 H 2.442975 6.797378 11.061091 6.059870 6.584573 44 H 7.926598 5.987982 6.569427 4.656258 3.121360 45 H 4.423410 8.665463 12.603990 6.932120 7.926121 46 H 4.890315 7.443458 10.076201 3.966028 6.213043 47 H 6.762498 10.822970 14.448034 8.406514 9.669249 48 H 7.097246 9.893137 12.322262 6.208020 8.342799 6 7 8 9 10 6 N 0.000000 7 N 5.200548 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588684 10.913619 13.000325 0.000000 10 C 3.204405 2.955726 4.401677 10.338453 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573784 2.420059 3.593955 10.422429 1.543450 13 C 4.635005 3.282230 4.147050 11.755483 1.526407 14 C 2.980252 5.376712 6.881277 10.009895 2.539114 15 C 1.294938 4.924036 6.454821 8.844521 2.525885 16 C 5.504000 4.073999 4.243763 12.872240 2.558087 17 C 5.433463 3.601762 4.519709 12.109186 2.540345 18 C 1.375662 6.061311 7.812491 6.845122 4.388416 19 C 6.825729 4.960783 4.704371 14.155478 3.846244 20 C 6.768293 4.568896 4.955899 13.453481 3.829488 21 C 6.079094 2.197296 1.320752 12.471280 3.520475 22 C 2.309125 6.451308 7.900413 7.753214 4.739065 23 C 7.344577 5.142718 5.022159 14.393513 4.310439 24 C 2.447951 6.832047 8.743952 5.378830 5.503006 25 C 6.506033 1.320352 1.352012 12.062942 4.057659 26 C 3.733928 7.965292 9.784198 4.820108 6.772918 27 C 2.819334 6.733142 8.828081 4.820966 5.587081 28 C 4.864441 8.861774 10.769289 3.501764 7.875888 29 C 4.200724 7.768364 9.905387 3.502154 6.878382 30 C 5.055086 8.777221 10.828821 2.586319 7.925833 31 C 6.447673 9.929344 12.006424 1.159471 9.245218 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012064 2.714610 4.196466 9.453238 2.150165 34 H 3.972560 3.295220 3.911232 11.024346 2.194048 35 H 2.725792 5.315890 7.083624 9.203212 2.808862 36 H 4.012505 5.451394 6.766105 10.956115 2.750177 37 H 3.220048 6.383767 7.831215 10.051700 3.485350 38 H 3.786862 2.023476 4.124483 9.705951 1.926969 39 H 5.190634 3.551317 4.893903 11.390053 2.707253 40 H 7.567627 5.763467 5.185405 15.006626 4.704598 41 H 7.498339 5.176996 5.595960 13.842441 4.699245 42 H 6.382268 3.221592 2.148243 13.029424 3.915000 43 H 3.348409 7.280487 8.624417 7.723952 5.746918 44 H 7.236600 2.096538 2.144005 12.309959 4.891406 45 H 4.094356 8.308935 9.962382 5.620154 7.047028 46 H 2.437112 6.043017 8.196269 5.637911 4.827685 47 H 5.827903 9.779873 11.618951 3.482954 8.843855 48 H 4.827374 7.962508 10.164662 3.483763 7.219929 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842437 4.483205 17 C 3.537179 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396518 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711233 4.804661 2.431639 4.632966 6.125348 21 C 4.792988 2.523421 3.431659 5.994502 5.375216 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158041 6.496367 24 C 4.918915 5.538036 6.991664 5.288680 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147541 6.640074 8.275349 6.579056 4.716045 27 C 5.191283 5.842384 7.011930 5.292835 4.107538 28 C 7.333628 7.783400 9.376165 7.637273 5.959761 29 C 6.549449 7.112687 8.277439 6.556560 5.489252 30 C 7.510473 7.994368 9.381577 7.631563 6.287115 31 C 8.882119 9.323337 10.679020 8.929400 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735695 39 H 3.715925 3.897552 2.124791 3.557365 4.884527 40 H 5.154607 5.039806 3.415750 5.645331 6.465170 41 H 5.586181 5.717897 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756703 6.230369 5.514563 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334653 6.776601 8.535240 6.906704 4.843738 46 H 4.536223 5.281655 6.177595 4.507717 3.699363 47 H 8.271503 8.665049 10.352892 8.619775 6.853693 48 H 7.009064 7.574008 8.532562 6.864835 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742951 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183401 6.832179 4.136892 4.805314 22 C 6.630137 7.218192 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382115 24 C 7.885417 7.713650 1.466523 9.229009 9.082051 25 C 4.524885 4.138690 7.343685 5.119429 4.769645 26 C 9.089186 9.062412 2.503048 10.450085 10.429767 27 C 8.086108 7.495293 2.473957 9.374132 8.860158 28 C 10.280439 10.050632 3.768628 11.631392 11.428050 29 C 9.401596 8.657414 3.750136 10.671037 10.009292 30 C 10.425316 9.874098 4.258833 11.736609 11.242206 31 C 11.767868 11.088280 5.685661 13.063124 12.444255 32 H 2.762135 3.828112 4.305725 3.979550 4.794000 33 H 4.117597 4.453681 3.625855 5.440117 5.704314 34 H 2.948121 4.201324 4.645756 4.234730 5.203376 35 H 4.561422 3.783861 4.042499 5.577358 4.943078 36 H 3.386630 2.934395 5.317673 4.161624 3.785818 37 H 4.563280 4.567145 4.301568 5.516594 5.516057 38 H 3.950531 2.846106 4.892417 4.996620 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695230 7.061138 4.014594 5.210189 43 H 7.542371 8.249842 2.210084 8.887729 9.511550 44 H 5.392711 4.652200 8.082077 5.858651 5.164939 45 H 9.207303 9.450292 2.733279 10.574892 10.795512 46 H 7.330150 6.545266 2.659115 8.569899 7.894933 47 H 11.206154 11.074275 4.641329 12.567712 12.451899 48 H 9.742674 8.743349 4.614766 10.953856 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761726 8.799864 0.000000 24 C 7.889527 2.532270 9.736543 0.000000 25 C 2.086654 7.655501 5.204227 8.115853 0.000000 26 C 8.910450 3.019372 11.032940 1.398951 9.209996 27 C 8.126344 3.764534 9.687898 1.398626 8.015545 28 C 9.991246 4.398998 12.128454 2.417414 10.087856 29 C 9.296330 4.943703 10.913608 2.418031 9.005977 30 C 10.170450 5.203059 12.078947 2.792512 9.998665 31 C 11.424631 6.606479 13.343513 4.219360 11.110429 32 H 4.767750 4.222082 4.827325 5.677455 5.908663 33 H 3.239186 3.779415 6.088762 4.654256 3.879716 34 H 2.642706 4.402557 5.188255 5.930572 4.126456 35 H 6.314925 4.844169 5.705691 4.822750 6.493039 36 H 5.973249 5.788579 4.299583 6.342463 6.424441 37 H 6.864152 4.693261 5.910816 5.330202 7.510001 38 H 3.744632 5.589146 5.043353 5.593864 3.222446 39 H 4.669763 7.182495 3.363347 7.317107 4.217478 40 H 4.587827 8.500847 2.156269 9.957272 5.816612 41 H 5.637113 9.353544 2.136792 9.739875 5.278681 42 H 1.077124 6.819319 4.894609 8.231705 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439182 44 H 3.127449 8.503141 5.729776 8.726150 1.077030 45 H 9.004985 2.721327 11.277814 2.156389 9.523189 46 H 7.544365 4.025678 8.785932 2.139168 7.330897 47 H 10.825743 5.057553 13.115258 3.397044 10.980254 48 H 9.665480 5.881908 11.063441 3.397907 9.161465 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060036 7.491155 8.366734 33 H 5.700695 4.999911 6.808022 6.231179 7.041225 34 H 6.923220 6.443579 8.159214 7.755434 8.531050 35 H 6.172967 4.573585 7.098135 5.754548 6.922978 36 H 7.650983 6.267257 8.691247 7.495996 8.627378 37 H 6.514728 5.462667 7.588452 6.702670 7.674087 38 H 6.891047 5.291642 7.754822 6.369223 7.531052 39 H 8.694440 6.920977 9.574784 7.990991 9.265933 40 H 11.121559 10.208029 12.351331 11.532261 12.544077 41 H 11.112943 9.385147 12.036476 10.454519 11.740951 42 H 9.187472 8.623301 10.347446 9.848585 10.652792 43 H 2.910395 4.307469 4.243381 5.305604 5.282747 44 H 9.823147 8.485963 10.599473 9.368279 10.394128 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358973 3.320348 0.000000 34 H 9.900635 2.562845 1.772888 0.000000 35 H 8.158435 3.051447 4.241237 4.684683 0.000000 36 H 9.896333 2.503582 4.718173 4.514447 1.770872 37 H 8.971567 2.478920 4.893476 4.822193 1.768347 38 H 8.703081 4.021760 2.542106 3.481320 3.451791 39 H 10.411937 4.275018 4.487696 4.651913 3.447653 40 H 13.897063 4.515764 6.118435 4.701824 6.460994 41 H 12.878495 5.762694 6.552191 6.205031 5.489077 42 H 11.953130 4.685810 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595134 5.162652 5.902282 44 H 11.418332 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835341 5.862768 6.895508 6.658338 46 H 4.585395 5.543557 4.556140 5.982384 3.686113 47 H 2.667186 8.938092 7.672382 8.974656 8.124958 48 H 2.667297 8.013397 6.747092 8.315357 5.951551 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055465 4.604985 2.384968 0.000000 40 H 4.984563 6.186021 5.968014 4.938623 0.000000 41 H 4.434152 6.199487 4.709914 2.494029 4.285751 42 H 6.207917 6.989133 4.556786 5.337879 4.230135 43 H 6.830528 5.666499 6.564176 8.234036 9.338806 44 H 7.101547 8.264566 3.739657 4.574151 6.584474 45 H 7.986008 6.764718 7.383892 9.193931 11.159241 46 H 5.410217 4.809932 4.430636 5.916714 9.453767 47 H 9.686118 8.518116 8.764755 10.624360 13.251027 48 H 7.716447 7.080905 6.490711 7.973185 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128129 0.000000 43 H 10.392405 7.465841 0.000000 44 H 5.474064 4.155702 9.290445 0.000000 45 H 11.551901 9.162443 2.247657 10.213623 0.000000 46 H 8.373066 8.100965 4.775007 7.773888 4.281633 47 H 13.082133 11.137043 4.691918 11.499547 2.448972 48 H 10.396501 10.303267 6.323595 9.415093 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646665012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7248470181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003303 -0.000002051 2 9 0.000000408 -0.000003472 -0.000000855 3 9 0.000000154 -0.000000140 -0.000000609 4 8 -0.000000234 0.000001382 0.000000623 5 7 -0.000000501 -0.000001782 0.000002874 6 7 0.000000308 0.000000157 -0.000001377 7 7 -0.000000936 -0.000000181 0.000004065 8 7 -0.000001085 -0.000002221 0.000005079 9 7 -0.000000436 0.000005073 0.000000504 10 6 0.000000040 -0.000000327 0.000000034 11 6 0.000000488 -0.000000630 -0.000001910 12 6 -0.000000210 -0.000001871 0.000001369 13 6 0.000000063 -0.000000279 -0.000000182 14 6 0.000000685 0.000001030 -0.000003163 15 6 0.000000494 -0.000001043 -0.000001764 16 6 0.000000251 -0.000001845 -0.000000593 17 6 -0.000000111 0.000001358 0.000000108 18 6 0.000000341 -0.000000609 -0.000001404 19 6 0.000000267 -0.000001854 -0.000000763 20 6 -0.000000071 0.000001429 -0.000000037 21 6 -0.000000715 -0.000003016 0.000003719 22 6 0.000000540 -0.000002473 -0.000001649 23 6 0.000000110 -0.000000183 -0.000000476 24 6 0.000000168 0.000000584 -0.000000956 25 6 -0.000001149 -0.000000692 0.000005244 26 6 0.000000218 -0.000000084 -0.000001007 27 6 -0.000000027 0.000002439 -0.000000503 28 6 0.000000092 0.000001069 -0.000000617 29 6 -0.000000189 0.000003606 -0.000000167 30 6 -0.000000152 0.000002921 -0.000000177 31 6 -0.000000213 0.000004141 0.000000149 32 1 0.000000666 -0.000001878 -0.000002425 33 1 -0.000000305 -0.000001660 0.000001669 34 1 0.000000011 -0.000003242 0.000000772 35 1 0.000000472 0.000002228 -0.000002623 36 1 0.000000680 0.000001322 -0.000003262 37 1 0.000001005 0.000000728 -0.000004506 38 1 -0.000000526 0.000001447 0.000001918 39 1 -0.000000252 0.000002598 0.000000437 40 1 0.000000436 -0.000003103 -0.000001087 41 1 -0.000000200 0.000002706 0.000000176 42 1 -0.000000485 -0.000004359 0.000003123 43 1 0.000000601 -0.000003402 -0.000001667 44 1 -0.000001489 0.000000389 0.000006287 45 1 0.000000401 -0.000001517 -0.000001322 46 1 -0.000000054 0.000002969 -0.000000500 47 1 0.000000128 0.000000536 -0.000000664 48 1 -0.000000329 0.000005054 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000016 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 19 20 93 DE= 2.91D-11 DEPred=-2.18D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00220 0.00330 0.00371 0.00638 Eigenvalues --- 0.00803 0.00989 0.01391 0.01519 0.01590 Eigenvalues --- 0.01742 0.01871 0.01955 0.02108 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02236 Eigenvalues --- 0.02238 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02300 0.02317 0.02322 0.02334 0.02505 Eigenvalues --- 0.02541 0.02554 0.02922 0.03217 0.04061 Eigenvalues --- 0.04933 0.04979 0.05211 0.05563 0.05673 Eigenvalues --- 0.05755 0.05855 0.05974 0.06374 0.06635 Eigenvalues --- 0.07743 0.08264 0.08561 0.09318 0.12362 Eigenvalues --- 0.15136 0.15313 0.15566 0.15887 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16037 0.16067 0.16115 0.16747 0.17360 Eigenvalues --- 0.17909 0.19752 0.20384 0.22008 0.22097 Eigenvalues --- 0.22603 0.23105 0.23186 0.23998 0.24080 Eigenvalues --- 0.24249 0.24610 0.24745 0.25001 0.25051 Eigenvalues --- 0.25206 0.25892 0.26766 0.27227 0.28004 Eigenvalues --- 0.28926 0.29495 0.30093 0.30712 0.31947 Eigenvalues --- 0.33321 0.34164 0.34290 0.34959 0.34978 Eigenvalues --- 0.35065 0.35160 0.35405 0.35708 0.35804 Eigenvalues --- 0.35940 0.35951 0.35988 0.36048 0.36082 Eigenvalues --- 0.36175 0.36397 0.36552 0.36695 0.36951 Eigenvalues --- 0.37430 0.41532 0.42481 0.43042 0.43438 Eigenvalues --- 0.43867 0.44748 0.46084 0.46442 0.47086 Eigenvalues --- 0.47290 0.47545 0.48159 0.48375 0.48415 Eigenvalues --- 0.48697 0.50051 0.50596 0.51130 0.53066 Eigenvalues --- 0.53514 0.54000 0.56137 0.57300 0.61192 Eigenvalues --- 0.64528 0.66243 1.28168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.27541196D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70643 0.29357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 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-0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.496627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568433 2.601291 2 9 0 -3.556838 -0.948655 1.732513 3 9 0 -6.924165 -0.956237 -1.508452 4 8 0 -0.782464 0.317888 -1.213051 5 7 0 -2.185531 1.986126 0.811793 6 7 0 1.563815 -1.043256 0.235921 7 7 0 -1.977182 2.728123 -0.296768 8 7 0 -3.800008 3.456459 0.806355 9 7 0 8.661272 0.770423 -1.745190 10 6 0 -1.503149 -0.183668 -0.114875 11 6 0 -0.863786 -1.545497 0.272728 12 6 0 -1.377450 0.813513 1.056479 13 6 0 -2.968399 -0.395089 -0.486710 14 6 0 -0.773878 -2.473120 -0.935650 15 6 0 0.492093 -1.363902 0.888196 16 6 0 -3.929420 -0.769901 0.444900 17 6 0 -3.407402 -0.217999 -1.795944 18 6 0 2.656648 -0.934447 1.064367 19 6 0 -5.260751 -0.965018 0.137133 20 6 0 -4.734531 -0.403531 -2.158109 21 6 0 -3.281080 2.423657 1.445432 22 6 0 2.397082 -1.182575 2.384948 23 6 0 -5.637960 -0.774184 -1.180010 24 6 0 3.953447 -0.572926 0.482727 25 6 0 -2.970396 3.596941 -0.251920 26 6 0 5.120795 -0.537327 1.252852 27 6 0 4.031258 -0.254723 -0.876996 28 6 0 6.331900 -0.191485 0.686087 29 6 0 5.237760 0.091777 -1.455206 30 6 0 6.396826 0.125675 -0.674848 31 6 0 7.646062 0.481555 -1.265318 32 1 0 -1.518431 -1.986327 1.025270 33 1 0 -0.334427 1.113627 1.139846 34 1 0 -1.701181 0.378206 1.996742 35 1 0 -0.098824 -2.050022 -1.675098 36 1 0 -1.754758 -2.608244 -1.388294 37 1 0 -0.394631 -3.447262 -0.632376 38 1 0 -1.022500 1.255041 -1.303279 39 1 0 -2.679151 0.066411 -2.540509 40 1 0 -5.972091 -1.251239 0.896109 41 1 0 -5.068064 -0.265277 -3.175533 42 1 0 -3.649207 1.970891 2.350795 43 1 0 3.071652 -1.160813 3.223303 44 1 0 -3.091783 4.355845 -1.006455 45 1 0 5.088250 -0.786788 2.303852 46 1 0 3.129425 -0.282634 -1.469902 47 1 0 7.228752 -0.167701 1.287758 48 1 0 5.289376 0.336939 -2.506121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722102 4.673628 0.000000 4 O 4.520996 4.240004 6.279423 0.000000 5 N 4.941961 3.367662 6.041166 2.975165 0.000000 6 N 2.557707 5.335712 8.665808 3.075266 4.854522 7 N 5.853832 4.486868 6.286122 2.841858 1.350139 8 N 7.008922 4.507985 5.881376 4.799396 2.183677 9 N 9.329282 12.819199 15.682578 9.469536 11.210229 10 C 3.787823 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544475 2.883053 6.362149 2.398003 1.444952 13 C 4.969810 2.361705 4.123946 2.411269 2.822972 14 C 3.954018 4.145836 6.360430 2.804773 4.993115 15 C 1.743645 4.156819 7.804550 2.977945 4.289312 16 C 5.209063 1.352301 3.580335 3.719599 3.281988 17 C 6.196664 3.606410 3.604895 2.741759 3.626489 18 C 2.533757 6.249323 9.920275 4.310739 5.660410 19 C 6.519255 2.334272 2.339866 4.850145 4.315252 20 C 7.350510 4.101348 2.349901 4.127035 4.585649 21 C 5.786110 3.395725 5.781106 4.212467 1.339089 22 C 1.710648 5.994126 10.104228 5.030556 5.789285 23 C 7.460993 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622829 11.064997 5.108626 6.659135 25 C 6.973038 4.994430 6.159756 4.057463 2.083800 26 C 4.693865 8.700609 12.364520 6.454498 7.742400 27 C 4.962489 8.054209 10.996006 4.859294 6.820695 28 C 6.064790 9.972736 13.458236 7.381081 8.792293 29 C 6.276923 9.412174 12.207113 6.029334 7.989561 30 C 6.749112 10.296844 13.390826 7.202000 8.906640 31 C 8.172087 11.684925 14.643015 8.430277 10.160627 32 H 2.789244 2.394173 6.058283 3.295624 4.033730 33 H 3.239384 3.871459 7.397464 2.523899 2.072549 34 H 3.183839 2.296484 6.430139 3.339230 2.055263 35 H 4.385297 4.978221 6.914436 2.507559 5.179716 36 H 4.821296 3.967514 5.428290 3.088416 5.112160 37 H 3.909540 4.672825 7.043261 3.829355 5.900394 38 H 5.132288 4.527160 6.305672 0.971603 2.522034 39 H 6.390073 4.478773 4.486769 2.328692 3.894470 40 H 6.937037 2.573825 2.602957 5.817469 4.982537 41 H 8.298025 5.180707 2.588764 4.749504 5.410784 42 H 5.647591 2.985725 5.846984 4.863295 2.123937 43 H 2.442975 6.797378 11.061090 6.059868 6.584571 44 H 7.926595 5.987983 6.569427 4.656258 3.121360 45 H 4.423410 8.665459 12.603988 6.932114 7.926108 46 H 4.890315 7.443465 10.076205 3.966041 6.213064 47 H 6.762497 10.822969 14.448032 8.406510 9.669242 48 H 7.097246 9.893143 12.322266 6.208030 8.342818 6 7 8 9 10 6 N 0.000000 7 N 5.200550 0.000000 8 N 7.024488 2.251677 0.000000 9 N 7.588684 10.913626 13.000334 0.000000 10 C 3.204406 2.955726 4.401676 10.338456 0.000000 11 C 2.479284 4.452842 5.824579 10.008108 1.553577 12 C 3.573786 2.420059 3.593955 10.422435 1.543450 13 C 4.635006 3.282230 4.147048 11.755485 1.526407 14 C 2.980252 5.376713 6.881276 10.009894 2.539114 15 C 1.294938 4.924036 6.454821 8.844521 2.525885 16 C 5.504001 4.074000 4.243762 12.872242 2.558087 17 C 5.433464 3.601762 4.519706 12.109189 2.540345 18 C 1.375662 6.061311 7.812492 6.845122 4.388416 19 C 6.825730 4.960785 4.704369 14.155481 3.846244 20 C 6.768293 4.568897 4.955895 13.453483 3.829488 21 C 6.079097 2.197296 1.320752 12.471288 3.520474 22 C 2.309125 6.451305 7.900412 7.753214 4.739064 23 C 7.344578 5.142719 5.022156 14.393515 4.310439 24 C 2.447951 6.832049 8.743955 5.378831 5.503007 25 C 6.506035 1.320352 1.352012 12.062950 4.057659 26 C 3.733928 7.965285 9.784192 4.820109 6.772916 27 C 2.819334 6.733156 8.828096 4.820966 5.587087 28 C 4.864442 8.861770 10.769286 3.501764 7.875887 29 C 4.200724 7.768378 9.905403 3.502154 6.878388 30 C 5.055086 8.777226 10.828828 2.586319 7.925836 31 C 6.447674 9.929350 12.006432 1.159471 9.245221 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012067 2.714609 4.196467 9.453244 2.150165 34 H 3.972562 3.295220 3.911232 11.024352 2.194048 35 H 2.725791 5.315890 7.083622 9.203211 2.808862 36 H 4.012504 5.451395 6.766103 10.956114 2.750177 37 H 3.220046 6.383767 7.831213 10.051697 3.485350 38 H 3.786863 2.023476 4.124482 9.705956 1.926969 39 H 5.190634 3.551316 4.893899 11.390055 2.707253 40 H 7.567627 5.763468 5.185404 15.006628 4.704598 41 H 7.498339 5.176996 5.595956 13.842443 4.699245 42 H 6.382271 3.221592 2.148243 13.029433 3.914999 43 H 3.348409 7.280484 8.624416 7.723952 5.746917 44 H 7.236601 2.096538 2.144005 12.309967 4.891406 45 H 4.094357 8.308921 9.962368 5.620154 7.047024 46 H 2.437112 6.043041 8.196293 5.637911 4.827695 47 H 5.827904 9.779864 11.618943 3.482954 8.843852 48 H 4.827374 7.962529 10.164685 3.483763 7.219937 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055435 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842436 4.483205 17 C 3.537179 3.649799 1.392184 3.572272 4.870705 18 C 3.659718 4.396519 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711234 4.804660 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431657 5.994501 5.375217 22 C 3.902108 4.471721 6.136362 4.769367 2.429429 23 C 5.049565 5.067012 2.784050 5.158041 6.496368 24 C 4.918915 5.538038 6.991665 5.288679 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147542 6.640070 8.275347 6.579059 4.716046 27 C 5.191283 5.842395 7.011934 5.292830 4.107538 28 C 7.333629 7.783398 9.376165 7.637275 5.959761 29 C 6.549450 7.112698 8.277443 6.556556 5.489252 30 C 7.510473 7.994372 9.381579 7.631563 6.287115 31 C 8.882119 9.323342 10.679022 8.929399 7.695623 32 H 1.090509 2.803562 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158874 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995155 1.088465 2.727418 38 H 3.217452 2.426807 2.678849 3.754483 3.735695 39 H 3.715925 3.897551 2.124791 3.557366 4.884527 40 H 5.154607 5.039806 3.415750 5.645330 6.465171 41 H 5.586181 5.717897 3.413973 5.322751 6.973967 42 H 4.943877 2.859311 3.756700 6.230367 5.514564 43 H 4.933716 5.328002 7.129709 5.814391 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334654 6.776591 8.535236 6.906710 4.843739 46 H 4.536223 5.281673 6.177602 4.507708 3.699363 47 H 8.271504 8.665044 10.352890 8.619779 6.853694 48 H 7.009064 7.574022 8.532569 6.864828 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742951 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183398 6.832181 4.136891 4.805311 22 C 6.630136 7.218192 1.368531 7.983884 8.491535 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885418 7.713651 1.466523 9.229010 9.082052 25 C 4.524886 4.138689 7.343686 5.119429 4.769644 26 C 9.089185 9.062410 2.503048 10.450084 10.429766 27 C 8.086112 7.495297 2.473958 9.374135 8.860161 28 C 10.280439 10.050631 3.768629 11.631391 11.428049 29 C 9.401600 8.657419 3.750136 10.671040 10.009296 30 C 10.425318 9.874100 4.258833 11.736611 11.242208 31 C 11.767870 11.088282 5.685661 13.063126 12.444257 32 H 2.762135 3.828112 4.305725 3.979551 4.794001 33 H 4.117597 4.453680 3.625856 5.440117 5.704314 34 H 2.948121 4.201323 4.645757 4.234730 5.203375 35 H 4.561422 3.783861 4.042499 5.577357 4.943078 36 H 3.386629 2.934396 5.317673 4.161623 3.785819 37 H 4.563279 4.567146 4.301568 5.516593 5.516058 38 H 3.950532 2.846107 4.892416 4.996621 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350060 4.695227 7.061140 4.014591 5.210185 43 H 7.542370 8.249841 2.210084 8.887729 9.511549 44 H 5.392712 4.652199 8.082077 5.858652 5.164938 45 H 9.207300 9.450289 2.733279 10.574889 10.795509 46 H 7.330156 6.545273 2.659116 8.569905 7.894939 47 H 11.206152 11.074273 4.641329 12.567710 12.451898 48 H 9.742681 8.743355 4.614766 10.953861 10.057243 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761724 8.799864 0.000000 24 C 7.889531 2.532270 9.736543 0.000000 25 C 2.086654 7.655499 5.204227 8.115855 0.000000 26 C 8.910445 3.019371 11.032939 1.398951 9.209989 27 C 8.126357 3.764535 9.687901 1.398626 8.015560 28 C 9.991244 4.398998 12.128454 2.417414 10.087851 29 C 9.296344 4.943704 10.913611 2.418031 9.005993 30 C 10.170456 5.203059 12.078949 2.792512 9.998670 31 C 11.424639 6.606479 13.343515 4.219360 11.110436 32 H 4.767749 4.222082 4.827326 5.677455 5.908663 33 H 3.239186 3.779413 6.088762 4.654259 3.879716 34 H 2.642706 4.402556 5.188255 5.930575 4.126456 35 H 6.314924 4.844169 5.705690 4.822750 6.493039 36 H 5.973248 5.788580 4.299583 6.342463 6.424440 37 H 6.864151 4.693262 5.910816 5.330201 7.510000 38 H 3.744631 5.589143 5.043354 5.593864 3.222445 39 H 4.669760 7.182494 3.363347 7.317107 4.217476 40 H 4.587826 8.500847 2.156269 9.957273 5.816613 41 H 5.637109 9.353544 2.136792 9.739875 5.278679 42 H 1.077124 6.819320 4.894605 8.231709 3.143079 43 H 7.507760 1.076271 9.767087 2.938355 8.439179 44 H 3.127449 8.503138 5.729776 8.726151 1.077030 45 H 9.004973 2.721326 11.277812 2.156389 9.523174 46 H 7.544387 4.025679 8.785938 2.139168 7.330921 47 H 10.825736 5.057552 13.115257 3.397044 10.980244 48 H 9.665500 5.881909 11.063446 3.397907 9.161489 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060037 7.491154 8.366734 33 H 5.700690 4.999924 6.808019 6.231191 7.041231 34 H 6.923217 6.443589 8.159213 7.755443 8.531054 35 H 6.172970 4.573580 7.098137 5.754544 6.922977 36 H 7.650986 6.267253 8.691249 7.495992 8.627377 37 H 6.514732 5.462658 7.588455 6.702662 7.674085 38 H 6.891042 5.291651 7.754818 6.369232 7.531055 39 H 8.694438 6.920982 9.574783 7.990995 9.265935 40 H 11.121558 10.208033 12.351331 11.532265 12.544078 41 H 11.112941 9.385150 12.036475 10.454522 11.740953 42 H 9.187469 8.623314 10.347445 9.848599 10.652799 43 H 2.910394 4.307469 4.243380 5.305605 5.282746 44 H 9.823139 8.485978 10.599468 9.368295 10.394134 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358979 3.320348 0.000000 34 H 9.900640 2.562845 1.772888 0.000000 35 H 8.158434 3.051447 4.241237 4.684683 0.000000 36 H 9.896332 2.503582 4.718173 4.514446 1.770872 37 H 8.971564 2.478920 4.893476 4.822193 1.768347 38 H 8.703085 4.021760 2.542106 3.481320 3.451791 39 H 10.411939 4.275019 4.487695 4.651913 3.447653 40 H 13.897066 4.515764 6.118436 4.701824 6.460993 41 H 12.878497 5.762695 6.552191 6.205031 5.489077 42 H 11.953138 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595132 5.162651 5.902282 44 H 11.418339 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835342 5.862757 6.895499 6.658343 46 H 4.585395 5.543557 4.556161 5.982399 3.686103 47 H 2.667186 8.938093 7.672376 8.974652 8.124962 48 H 2.667297 8.013397 6.747109 8.315370 5.951544 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055467 4.604986 2.384968 0.000000 40 H 4.984562 6.186020 5.968014 4.938623 0.000000 41 H 4.434153 6.199488 4.709914 2.494029 4.285751 42 H 6.207914 6.989132 4.556785 5.337875 4.230133 43 H 6.830528 5.666501 6.564173 8.234035 9.338806 44 H 7.101547 8.264566 3.739656 4.574149 6.584475 45 H 7.986013 6.764728 7.383883 9.193927 11.159238 46 H 5.410209 4.809916 4.430653 5.916721 9.453772 47 H 9.686121 8.518122 8.764748 10.624357 13.251026 48 H 7.716441 7.080893 6.490726 7.973192 11.870894 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392404 7.465842 0.000000 44 H 5.474063 4.155702 9.290442 0.000000 45 H 11.551898 9.162432 2.247655 10.213607 0.000000 46 H 8.373071 8.100985 4.775008 7.773913 4.281633 47 H 13.082132 11.137038 4.691916 11.499536 2.448972 48 H 10.396506 10.303286 6.323595 9.415118 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899125 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646123642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7247928793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003303 -0.000002078 2 9 0.000000403 -0.000003466 -0.000000884 3 9 0.000000146 -0.000000141 -0.000000612 4 8 -0.000000226 0.000001402 0.000000619 5 7 -0.000000676 -0.000001812 0.000003065 6 7 0.000000340 0.000000197 -0.000001445 7 7 -0.000000841 -0.000000204 0.000004018 8 7 -0.000000942 -0.000002261 0.000005178 9 7 -0.000000390 0.000005108 0.000000482 10 6 0.000000030 -0.000000327 -0.000000023 11 6 0.000000479 -0.000000648 -0.000001885 12 6 -0.000000221 -0.000001852 0.000001338 13 6 0.000000043 -0.000000285 -0.000000166 14 6 0.000000663 0.000001010 -0.000003156 15 6 0.000000425 -0.000001063 -0.000001691 16 6 0.000000254 -0.000001850 -0.000000574 17 6 -0.000000110 0.000001351 0.000000109 18 6 0.000000354 -0.000000645 -0.000001272 19 6 0.000000289 -0.000001839 -0.000000756 20 6 -0.000000077 0.000001424 -0.000000033 21 6 -0.000000669 -0.000003018 0.000003632 22 6 0.000000522 -0.000002462 -0.000001668 23 6 0.000000133 -0.000000175 -0.000000485 24 6 0.000000206 0.000000583 -0.000000954 25 6 -0.000001337 -0.000000610 0.000005176 26 6 0.000000263 -0.000000091 -0.000001003 27 6 -0.000000009 0.000002466 -0.000000542 28 6 0.000000066 0.000001048 -0.000000640 29 6 -0.000000161 0.000003632 -0.000000147 30 6 -0.000000104 0.000002932 -0.000000199 31 6 -0.000000350 0.000004088 0.000000215 32 1 0.000000676 -0.000001875 -0.000002439 33 1 -0.000000271 -0.000001656 0.000001672 34 1 0.000000005 -0.000003250 0.000000788 35 1 0.000000490 0.000002242 -0.000002645 36 1 0.000000675 0.000001325 -0.000003263 37 1 0.000001007 0.000000725 -0.000004502 38 1 -0.000000532 0.000001424 0.000001918 39 1 -0.000000249 0.000002592 0.000000436 40 1 0.000000431 -0.000003098 -0.000001084 41 1 -0.000000195 0.000002699 0.000000179 42 1 -0.000000450 -0.000004324 0.000003064 43 1 0.000000577 -0.000003405 -0.000001700 44 1 -0.000001473 0.000000378 0.000006290 45 1 0.000000399 -0.000001533 -0.000001346 46 1 -0.000000065 0.000002982 -0.000000497 47 1 0.000000118 0.000000518 -0.000000669 48 1 -0.000000340 0.000005068 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000020 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 19 20 94 DE= 1.82D-12 DEPred=-2.50D-12 R=-7.29D-01 Trust test=-7.29D-01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00116 0.00248 0.00337 0.00353 0.00644 Eigenvalues --- 0.00788 0.00990 0.01378 0.01524 0.01590 Eigenvalues --- 0.01735 0.01871 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02293 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02505 Eigenvalues --- 0.02541 0.02551 0.02920 0.03213 0.04041 Eigenvalues --- 0.04941 0.04990 0.05193 0.05557 0.05672 Eigenvalues --- 0.05754 0.05865 0.05969 0.06364 0.06565 Eigenvalues --- 0.07740 0.08216 0.08554 0.09294 0.12329 Eigenvalues --- 0.15042 0.15323 0.15556 0.15891 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16037 0.16068 0.16115 0.16744 0.17346 Eigenvalues --- 0.17889 0.19716 0.20347 0.21997 0.22091 Eigenvalues --- 0.22596 0.22998 0.23177 0.23910 0.24070 Eigenvalues --- 0.24248 0.24609 0.24748 0.25004 0.25054 Eigenvalues --- 0.25214 0.25888 0.26753 0.27194 0.27977 Eigenvalues --- 0.28897 0.29499 0.30078 0.30724 0.31864 Eigenvalues --- 0.33314 0.34178 0.34254 0.34946 0.34978 Eigenvalues --- 0.35065 0.35165 0.35407 0.35705 0.35806 Eigenvalues --- 0.35940 0.35953 0.35989 0.36048 0.36080 Eigenvalues --- 0.36174 0.36396 0.36555 0.36695 0.36971 Eigenvalues --- 0.37434 0.41548 0.42495 0.43041 0.43422 Eigenvalues --- 0.43839 0.44683 0.46030 0.46398 0.47078 Eigenvalues --- 0.47280 0.47542 0.48163 0.48378 0.48405 Eigenvalues --- 0.48699 0.50021 0.50600 0.51201 0.53042 Eigenvalues --- 0.53519 0.54015 0.56162 0.57301 0.61081 Eigenvalues --- 0.64486 0.66215 1.28159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.01696417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15759898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 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0.00000 -1.01236 D11 1.06292 0.00000 0.00000 0.00000 0.00000 1.06292 D12 3.13055 0.00000 0.00000 0.00000 0.00000 3.13055 D13 1.96934 0.00000 0.00000 0.00000 0.00000 1.96935 D14 -2.23857 0.00000 0.00000 0.00000 0.00000 -2.23856 D15 -0.17094 0.00000 0.00000 0.00000 0.00000 -0.17093 D16 -0.02112 -0.00000 0.00000 0.00000 0.00000 -0.02112 D17 3.12654 0.00000 0.00000 -0.00000 -0.00000 3.12654 D18 -3.01571 -0.00000 0.00000 -0.00000 -0.00000 -3.01571 D19 0.13195 0.00000 0.00000 -0.00000 -0.00000 0.13195 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 0.00000 0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 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1.26333 D48 -3.03886 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20554 0.00000 0.00000 0.00001 0.00001 2.20555 D54 1.12685 0.00000 0.00000 0.00000 0.00000 1.12685 D55 -0.97235 0.00000 0.00000 0.00000 0.00000 -0.97235 D56 -3.06685 0.00000 0.00000 0.00000 0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D59 1.04850 -0.00000 0.00000 0.00000 0.00000 1.04850 D60 -3.11263 0.00000 0.00000 0.00000 0.00000 -3.11263 D61 1.07135 0.00000 0.00000 0.00000 0.00000 1.07135 D62 -1.02314 0.00000 0.00000 0.00000 0.00000 -1.02314 D63 1.84639 0.00000 0.00000 0.00002 0.00002 1.84641 D64 -1.28853 0.00000 0.00000 0.00002 0.00002 -1.28851 D65 -2.27435 0.00000 0.00000 0.00002 0.00002 -2.27433 D66 0.87391 0.00000 0.00000 0.00002 0.00002 0.87392 D67 -0.18491 0.00000 0.00000 0.00002 0.00002 -0.18489 D68 2.96335 0.00000 0.00000 0.00002 0.00002 2.96337 D69 0.00583 0.00000 0.00000 -0.00000 -0.00000 0.00583 D70 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D71 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D74 0.00729 0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06204 0.00000 0.00000 0.00005 0.00005 -3.06199 D90 0.07932 0.00000 0.00000 0.00005 0.00005 0.07937 D91 0.08227 0.00000 0.00000 0.00006 0.00006 0.08232 D92 -3.05956 0.00000 0.00000 0.00006 0.00006 -3.05950 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.031149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568459 2.601295 2 9 0 -3.556834 -0.948625 1.732523 3 9 0 -6.924171 -0.956233 -1.508432 4 8 0 -0.782462 0.317862 -1.213065 5 7 0 -2.185511 1.986129 0.811768 6 7 0 1.563809 -1.043261 0.235928 7 7 0 -1.977164 2.728113 -0.296802 8 7 0 -3.799976 3.456476 0.806326 9 7 0 8.661250 0.770483 -1.745178 10 6 0 -1.503146 -0.183678 -0.114881 11 6 0 -0.863791 -1.545507 0.272735 12 6 0 -1.377436 0.813514 1.056462 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773887 -2.473142 -0.935635 15 6 0 0.492089 -1.363914 0.888202 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407404 -0.218022 -1.795944 18 6 0 2.656644 -0.934459 1.064372 19 6 0 -5.260752 -0.965000 0.137148 20 6 0 -4.734535 -0.403551 -2.158103 21 6 0 -3.281052 2.423676 1.445410 22 6 0 2.397080 -1.182598 2.384952 23 6 0 -5.637963 -0.774183 -1.179997 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970371 3.596939 -0.251957 26 6 0 5.120801 -0.537393 1.252843 27 6 0 4.031234 -0.254647 -0.876973 28 6 0 6.331902 -0.191536 0.686078 29 6 0 5.237733 0.091870 -1.455181 30 6 0 6.396811 0.125704 -0.674839 31 6 0 7.646043 0.481601 -1.265307 32 1 0 -1.518438 -1.986327 1.025280 33 1 0 -0.334410 1.113622 1.139822 34 1 0 -1.701166 0.378219 1.996732 35 1 0 -0.098828 -2.050055 -1.675085 36 1 0 -1.754767 -2.608263 -1.388280 37 1 0 -0.394647 -3.447284 -0.632351 38 1 0 -1.022495 1.255014 -1.303303 39 1 0 -2.679153 0.066372 -2.540516 40 1 0 -5.972092 -1.251205 0.896131 41 1 0 -5.068069 -0.265311 -3.175529 42 1 0 -3.649176 1.970923 2.350780 43 1 0 3.071652 -1.160838 3.223306 44 1 0 -3.091758 4.355836 -1.006499 45 1 0 5.088268 -0.786920 2.303827 46 1 0 3.129392 -0.282509 -1.469866 47 1 0 7.228764 -0.167803 1.287736 48 1 0 5.289336 0.337094 -2.506083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521010 4.240003 6.279423 0.000000 5 N 4.941981 3.367656 6.041169 2.975166 0.000000 6 N 2.557707 5.335705 8.665805 3.075261 4.854503 7 N 5.853854 4.486862 6.286123 2.841859 1.350139 8 N 7.008940 4.507979 5.881386 4.799399 2.183677 9 N 9.329282 12.819178 15.682568 9.469514 11.210173 10 C 3.787834 2.866301 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977948 4.289309 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249315 9.920273 4.310740 5.660398 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585655 21 C 5.786126 3.395719 5.781115 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030566 5.789290 23 C 7.460993 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622817 11.064993 5.108620 6.659110 25 C 6.973059 4.994423 6.159760 4.057465 2.083801 26 C 4.693866 8.700607 12.364522 6.454508 7.742409 27 C 4.962487 8.054183 10.995993 4.859258 6.820619 28 C 6.064790 9.972729 13.458235 7.381084 8.792288 29 C 6.276921 9.412146 12.207098 6.029298 7.989482 30 C 6.749111 10.296826 13.390818 7.201984 8.906594 31 C 8.172086 11.684905 14.643005 8.430257 10.160575 32 H 2.789242 2.394176 6.058278 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183854 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978228 6.914443 2.507558 5.179717 36 H 4.821290 3.967525 5.428294 3.088411 5.112161 37 H 3.909524 4.672831 7.043262 3.829354 5.900394 38 H 5.132308 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410791 42 H 5.647604 2.985721 5.846995 4.863297 2.123937 43 H 2.442976 6.797375 11.061089 6.059879 6.584579 44 H 7.926617 5.987976 6.569430 4.656260 3.121360 45 H 4.423411 8.665468 12.603994 6.932139 7.926153 46 H 4.890312 7.443428 10.076185 3.965979 6.212951 47 H 6.762499 10.822968 14.448036 8.406522 9.669257 48 H 7.097244 9.893108 12.322246 6.207978 8.342708 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588683 10.913567 13.000264 0.000000 10 C 3.204398 2.955726 4.401678 10.338435 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573768 2.420059 3.593955 10.422392 1.543451 13 C 4.635001 3.282231 4.147054 11.755468 1.526407 14 C 2.980258 5.376713 6.881280 10.009908 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503996 4.073996 4.243763 12.872224 2.558087 17 C 5.433460 3.601767 4.519718 12.109175 2.540345 18 C 1.375662 6.061304 7.812479 6.845121 4.388412 19 C 6.825725 4.960782 4.704372 14.155465 3.846244 20 C 6.768291 4.568901 4.955910 13.453472 3.829488 21 C 6.079078 2.197296 1.320752 12.471225 3.520476 22 C 2.309125 6.451316 7.900416 7.753213 4.739069 23 C 7.344575 5.142720 5.022166 14.393502 4.310439 24 C 2.447950 6.832027 8.743926 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062884 4.057660 26 C 3.733926 7.965301 9.784202 4.820108 6.772920 27 C 2.819334 6.733075 8.828011 4.820966 5.587055 28 C 4.864440 8.861770 10.769280 3.501764 7.875885 29 C 4.200724 7.768291 9.905310 3.502154 6.878355 30 C 5.055085 8.777180 10.828774 2.586319 7.925818 31 C 6.447672 9.929296 12.006369 1.159471 9.245201 32 H 3.318539 4.917751 5.905714 10.904196 2.133013 33 H 3.012044 2.714610 4.196466 9.453193 2.150165 34 H 3.972543 3.295220 3.911232 11.024310 2.194048 35 H 2.725797 5.315891 7.083627 9.203222 2.808862 36 H 4.012509 5.451394 6.766109 10.956126 2.750176 37 H 3.220060 6.383767 7.831216 10.051726 3.485350 38 H 3.786855 2.023477 4.124484 9.705922 1.926968 39 H 5.190631 3.551325 4.893914 11.390042 2.707253 40 H 7.567623 5.763464 5.185403 15.006613 4.704597 41 H 7.498337 5.177002 5.595974 13.842434 4.699245 42 H 6.382251 3.221592 2.148243 13.029371 3.915001 43 H 3.348409 7.280497 8.624422 7.723951 5.746922 44 H 7.236587 2.096538 2.144005 12.309898 4.891407 45 H 4.094353 8.308974 9.962419 5.620155 7.047041 46 H 2.437114 6.042916 8.196169 5.637911 4.827645 47 H 5.827901 9.779887 11.618961 3.482954 8.843859 48 H 4.827375 7.962406 10.164555 3.483763 7.219893 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483203 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659718 4.396507 5.859852 4.258652 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815359 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431662 5.994504 5.375213 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918915 5.538016 6.991658 5.288686 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156189 26 C 6.147539 6.640075 8.275351 6.579050 4.716044 27 C 5.191283 5.842333 7.011910 5.292858 4.107538 28 C 7.333627 7.783392 9.376164 7.637271 5.959760 29 C 6.549449 7.112635 8.277418 6.556583 5.489252 30 C 7.510471 7.994336 9.381565 7.631574 6.287114 31 C 8.882117 9.323302 10.679006 8.929412 7.695621 32 H 1.090509 2.803563 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426808 2.678847 3.754482 3.735699 39 H 3.715922 3.897555 2.124791 3.557360 4.884527 40 H 5.154607 5.039805 3.415750 5.645338 6.465168 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943877 2.859310 3.756706 6.230371 5.514558 43 H 4.933716 5.328008 7.129711 5.814387 3.485412 44 H 6.436314 4.443282 4.780873 7.211969 7.010663 45 H 6.334650 6.776625 8.535250 6.906686 4.843736 46 H 4.536224 5.281581 6.177565 4.507755 3.699363 47 H 8.271501 8.665053 10.352895 8.619767 6.853692 48 H 7.009064 7.573939 8.532534 6.864867 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183409 6.832166 4.136894 4.805323 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229002 9.082049 25 C 4.524883 4.138698 7.343677 5.119428 4.769652 26 C 9.089185 9.062415 2.503048 10.450085 10.429770 27 C 8.086089 7.495277 2.473957 9.374116 8.860145 28 C 10.280436 10.050632 3.768628 11.631389 11.428051 29 C 9.401576 8.657398 3.750135 10.671020 10.009279 30 C 10.425303 9.874090 4.258832 11.736598 11.242199 31 C 11.767854 11.088270 5.685660 13.063112 12.444247 32 H 2.762134 3.828107 4.305725 3.979548 4.793995 33 H 4.117597 4.453682 3.625842 5.440117 5.704316 34 H 2.948121 4.201326 4.645742 4.234731 5.203378 35 H 4.561428 3.783864 4.042500 5.577365 4.943082 36 H 3.386638 2.934392 5.317675 4.161632 3.785816 37 H 4.563283 4.567142 4.301574 5.516597 5.516055 38 H 3.950529 2.846106 4.892417 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695238 7.061122 4.014597 5.210197 43 H 7.542369 8.249845 2.210084 8.887727 9.511551 44 H 5.392709 4.652207 8.082070 5.858649 5.164947 45 H 9.207310 9.450302 2.733278 10.574897 10.795520 46 H 7.330123 6.545241 2.659115 8.569878 7.894914 47 H 11.206155 11.074279 4.641328 12.567712 12.451904 48 H 9.742649 8.743325 4.614765 10.953834 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761732 8.799863 0.000000 24 C 7.889502 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204230 8.115831 0.000000 26 C 8.910451 3.019373 11.032941 1.398951 9.210005 27 C 8.126278 3.764532 9.687885 1.398626 8.015475 28 C 9.991236 4.398999 12.128453 2.417414 10.087851 29 C 9.296259 4.943702 10.913594 2.418030 9.005899 30 C 10.170406 5.203059 12.078939 2.792512 9.998620 31 C 11.424581 6.606478 13.343504 4.219359 11.110376 32 H 4.767750 4.222082 4.827321 5.677456 5.908664 33 H 3.239186 3.779420 6.088763 4.654231 3.879717 34 H 2.642705 4.402555 5.188257 5.930551 4.126456 35 H 6.314927 4.844166 5.705697 4.822754 6.493042 36 H 5.973253 5.788577 4.299587 6.342468 6.424442 37 H 6.864153 4.693257 5.910816 5.330216 7.510002 38 H 3.744633 5.589157 5.043352 5.593855 3.222447 39 H 4.669772 7.182500 3.363347 7.317104 4.217489 40 H 4.587827 8.500844 2.156269 9.957266 5.816608 41 H 5.637123 9.353546 2.136792 9.739873 5.278691 42 H 1.077124 6.819316 4.894616 8.231679 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439191 44 H 3.127449 8.503149 5.729779 8.726129 1.077030 45 H 9.005017 2.721329 11.277820 2.156389 9.523231 46 H 7.544273 4.025675 8.785914 2.139168 7.330793 47 H 10.825749 5.057554 13.115261 3.397043 10.980268 48 H 9.665385 5.881906 11.063422 3.397907 9.161356 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366735 33 H 5.700697 4.999847 6.808012 6.231115 7.041187 34 H 6.923218 6.443532 8.159204 7.755385 8.531019 35 H 6.172960 4.573607 7.098131 5.754570 6.922987 36 H 7.650977 6.267276 8.691245 7.496015 8.627386 37 H 6.514720 5.462709 7.588452 6.702713 7.674109 38 H 6.891058 5.291598 7.754824 6.369177 7.531029 39 H 8.694445 6.920962 9.574786 7.990975 9.265926 40 H 11.121557 10.208014 12.351327 11.532245 12.544066 41 H 11.112946 9.385137 12.036478 10.454508 11.740946 42 H 9.187470 8.623239 10.347433 9.848519 10.652749 43 H 2.910398 4.307466 4.243382 5.305602 5.282746 44 H 9.823158 8.485891 10.599470 9.368198 10.394083 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358931 3.320350 0.000000 34 H 9.900601 2.562847 1.772888 0.000000 35 H 8.158445 3.051447 4.241232 4.684681 0.000000 36 H 9.896343 2.503582 4.718171 4.514449 1.770872 37 H 8.971592 2.478920 4.893474 4.822192 1.768347 38 H 8.703054 4.021760 2.542107 3.481321 3.451791 39 H 10.411927 4.275013 4.487698 4.651916 3.447653 40 H 13.897051 4.515763 6.118435 4.701825 6.461002 41 H 12.878489 5.762688 6.552193 6.205034 5.489080 42 H 11.953081 4.685810 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595143 5.162652 5.902278 44 H 11.418277 6.842989 4.766719 5.174416 7.102118 45 H 4.570566 6.835337 5.862799 6.895525 6.658319 46 H 4.585395 5.543561 4.556048 5.982319 3.686154 47 H 2.667186 8.938090 7.672387 8.974656 8.124948 48 H 2.667297 8.013401 6.747009 8.315296 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055456 4.604980 2.384970 0.000000 40 H 4.984573 6.186026 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709914 2.494029 4.285751 42 H 6.207922 6.989134 4.556787 5.337887 4.230136 43 H 6.830526 5.666494 6.564188 8.234042 9.338802 44 H 7.101548 8.264568 3.739658 4.574161 6.584470 45 H 7.985992 6.764690 7.383922 9.193943 11.159244 46 H 5.410248 4.809998 4.430562 5.916688 9.453746 47 H 9.686110 8.518106 8.764768 10.624366 13.251027 48 H 7.716475 7.080963 6.490644 7.973160 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392407 7.465839 0.000000 44 H 5.474075 4.155702 9.290456 0.000000 45 H 11.551909 9.162469 2.247664 10.213669 0.000000 46 H 8.373049 8.100881 4.775003 7.773780 4.281633 47 H 13.082138 11.137045 4.691921 11.499565 2.448973 48 H 10.396485 10.303180 6.323591 9.414976 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653008909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254814092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003296 -0.000001939 2 9 0.000000402 -0.000003489 -0.000000820 3 9 0.000000198 -0.000000133 -0.000000610 4 8 -0.000000295 0.000001396 0.000000684 5 7 -0.000000506 -0.000001687 0.000002855 6 7 0.000000135 0.000000119 -0.000001159 7 7 -0.000000957 -0.000000248 0.000003837 8 7 -0.000001254 -0.000002408 0.000005230 9 7 -0.000000398 0.000005062 0.000000483 10 6 -0.000000000 -0.000000344 0.000000050 11 6 0.000000485 -0.000000665 -0.000001822 12 6 -0.000000123 -0.000001985 0.000001341 13 6 0.000000087 -0.000000242 -0.000000161 14 6 0.000000703 0.000001065 -0.000003165 15 6 0.000000782 -0.000000990 -0.000002035 16 6 0.000000199 -0.000001820 -0.000000689 17 6 -0.000000070 0.000001381 0.000000138 18 6 0.000000203 -0.000000561 -0.000001742 19 6 0.000000304 -0.000001858 -0.000000751 20 6 -0.000000075 0.000001439 -0.000000046 21 6 -0.000000819 -0.000002904 0.000003720 22 6 0.000000549 -0.000002532 -0.000001520 23 6 0.000000045 -0.000000208 -0.000000421 24 6 0.000000182 0.000000600 -0.000000992 25 6 -0.000000870 -0.000000709 0.000005339 26 6 0.000000270 -0.000000060 -0.000000959 27 6 0.000000000 0.000002447 -0.000000608 28 6 0.000000146 0.000001131 -0.000000793 29 6 -0.000000020 0.000003584 -0.000000014 30 6 -0.000000055 0.000002952 -0.000000351 31 6 -0.000000531 0.000004088 0.000000317 32 1 0.000000708 -0.000001870 -0.000002462 33 1 -0.000000328 -0.000001644 0.000001665 34 1 0.000000002 -0.000003242 0.000000763 35 1 0.000000459 0.000002207 -0.000002608 36 1 0.000000695 0.000001320 -0.000003253 37 1 0.000001000 0.000000740 -0.000004516 38 1 -0.000000509 0.000001478 0.000001919 39 1 -0.000000248 0.000002598 0.000000430 40 1 0.000000444 -0.000003101 -0.000001104 41 1 -0.000000211 0.000002709 0.000000165 42 1 -0.000000477 -0.000004325 0.000003106 43 1 0.000000656 -0.000003405 -0.000001581 44 1 -0.000001503 0.000000414 0.000006265 45 1 0.000000394 -0.000001508 -0.000001288 46 1 -0.000000058 0.000002941 -0.000000461 47 1 0.000000106 0.000000545 -0.000000645 48 1 -0.000000348 0.000005016 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000062 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 19 20 95 DE= 1.59D-11 DEPred=-1.03D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00213 0.00328 0.00393 0.00640 Eigenvalues --- 0.00799 0.00987 0.01391 0.01523 0.01591 Eigenvalues --- 0.01734 0.01871 0.01956 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02197 0.02225 0.02236 Eigenvalues --- 0.02238 0.02246 0.02259 0.02285 0.02295 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02506 Eigenvalues --- 0.02541 0.02551 0.02932 0.03215 0.04058 Eigenvalues --- 0.04937 0.04987 0.05218 0.05560 0.05674 Eigenvalues --- 0.05755 0.05846 0.05970 0.06362 0.06614 Eigenvalues --- 0.07746 0.08239 0.08560 0.09320 0.12290 Eigenvalues --- 0.15143 0.15318 0.15544 0.15883 0.15993 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16036 0.16068 0.16119 0.16697 0.17366 Eigenvalues --- 0.17934 0.19768 0.20366 0.22002 0.22095 Eigenvalues --- 0.22601 0.23130 0.23178 0.24010 0.24082 Eigenvalues --- 0.24249 0.24621 0.24747 0.24993 0.25052 Eigenvalues --- 0.25210 0.25896 0.26759 0.27250 0.28010 Eigenvalues --- 0.28915 0.29479 0.30100 0.30680 0.31945 Eigenvalues --- 0.33380 0.34159 0.34288 0.34901 0.34978 Eigenvalues --- 0.35069 0.35114 0.35387 0.35674 0.35808 Eigenvalues --- 0.35940 0.35951 0.35972 0.36047 0.36077 Eigenvalues --- 0.36167 0.36396 0.36555 0.36695 0.36940 Eigenvalues --- 0.37471 0.41603 0.42556 0.43051 0.43409 Eigenvalues --- 0.43778 0.44709 0.46092 0.46369 0.47081 Eigenvalues --- 0.47279 0.47549 0.48175 0.48375 0.48396 Eigenvalues --- 0.48695 0.50106 0.50655 0.51009 0.53067 Eigenvalues --- 0.53514 0.53998 0.56091 0.57310 0.61212 Eigenvalues --- 0.64437 0.66273 1.28174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.17406860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29692 0.70308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 -0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 0.00000 1.89050 A25 1.95410 0.00000 -0.00000 0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A31 1.93006 0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 -0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 A41 2.15982 0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 -0.00000 0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A54 1.92622 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0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10126 0.00000 -0.00000 0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 0.00000 -2.88623 D6 -0.80930 -0.00000 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-3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000031 0.000004 NO Predicted change in Energy=-2.815179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568443 2.601292 2 9 0 -3.556837 -0.948645 1.732516 3 9 0 -6.924168 -0.956235 -1.508445 4 8 0 -0.782464 0.317880 -1.213056 5 7 0 -2.185524 1.986126 0.811785 6 7 0 1.563813 -1.043258 0.235923 7 7 0 -1.977177 2.728119 -0.296779 8 7 0 -3.799996 3.456465 0.806349 9 7 0 8.661265 0.770444 -1.745185 10 6 0 -1.503148 -0.183671 -0.114878 11 6 0 -0.863788 -1.545501 0.272729 12 6 0 -1.377445 0.813513 1.056473 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773881 -2.473127 -0.935647 15 6 0 0.492092 -1.363907 0.888197 16 6 0 -3.929420 -0.769896 0.444902 17 6 0 -3.407403 -0.218006 -1.795944 18 6 0 2.656647 -0.934451 1.064368 19 6 0 -5.260752 -0.965011 0.137138 20 6 0 -4.734533 -0.403537 -2.158107 21 6 0 -3.281069 2.423664 1.445427 22 6 0 2.397081 -1.182584 2.384949 23 6 0 -5.637961 -0.774183 -1.180005 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970388 3.596940 -0.251931 26 6 0 5.120796 -0.537345 1.252850 27 6 0 4.031251 -0.254702 -0.876990 28 6 0 6.331900 -0.191498 0.686085 29 6 0 5.237752 0.091804 -1.455198 30 6 0 6.396821 0.125685 -0.674845 31 6 0 7.646056 0.481571 -1.265314 32 1 0 -1.518433 -1.986328 1.025272 33 1 0 -0.334421 1.113625 1.139837 34 1 0 -1.701175 0.378210 1.996738 35 1 0 -0.098825 -2.050032 -1.675095 36 1 0 -1.754761 -2.608250 -1.388291 37 1 0 -0.394636 -3.447269 -0.632370 38 1 0 -1.022498 1.255032 -1.303287 39 1 0 -2.679152 0.066398 -2.540512 40 1 0 -5.972091 -1.251226 0.896117 41 1 0 -5.068066 -0.265288 -3.175532 42 1 0 -3.649193 1.970903 2.350793 43 1 0 3.071652 -1.160822 3.223303 44 1 0 -3.091776 4.355842 -1.006468 45 1 0 5.088255 -0.786825 2.303845 46 1 0 3.129416 -0.282600 -1.469892 47 1 0 7.228754 -0.167728 1.287753 48 1 0 5.289365 0.336983 -2.506110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521001 4.240004 6.279423 0.000000 5 N 4.941967 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665807 3.075264 4.854515 7 N 5.853840 4.486865 6.286120 2.841858 1.350139 8 N 7.008927 4.507983 5.881381 4.799398 2.183677 9 N 9.329282 12.819192 15.682575 9.469529 11.210210 10 C 3.787827 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544480 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145839 6.360431 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249320 9.920274 4.310739 5.660405 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585651 21 C 5.786114 3.395723 5.781111 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030560 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622825 11.064996 5.108625 6.659126 25 C 6.973044 4.994426 6.159756 4.057464 2.083800 26 C 4.693865 8.700607 12.364521 6.454501 7.742400 27 C 4.962489 8.054201 10.996003 4.859284 6.820671 28 C 6.064790 9.972733 13.458235 7.381082 8.792289 29 C 6.276923 9.412165 12.207109 6.029323 7.989537 30 C 6.749112 10.296838 13.390824 7.201995 8.906624 31 C 8.172087 11.684918 14.643012 8.430271 10.160609 32 H 2.789243 2.394174 6.058282 3.295624 4.033730 33 H 3.239393 3.871458 7.397464 2.523898 2.072549 34 H 3.183843 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978224 6.914439 2.507558 5.179716 36 H 4.821294 3.967519 5.428292 3.088414 5.112160 37 H 3.909535 4.672828 7.043262 3.829354 5.900394 38 H 5.132295 4.527158 6.305671 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894473 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647594 2.985725 5.846991 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059872 6.584573 44 H 7.926602 5.987979 6.569426 4.656259 3.121360 45 H 4.423410 8.665461 12.603989 6.932121 7.926119 46 H 4.890314 7.443454 10.076200 3.966023 6.213031 47 H 6.762498 10.822967 14.448033 8.406514 9.669243 48 H 7.097246 9.893132 12.322261 6.208015 8.342785 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588684 10.913607 13.000310 0.000000 10 C 3.204403 2.955726 4.401677 10.338449 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573780 2.420059 3.593955 10.422420 1.543450 13 C 4.635004 3.282229 4.147051 11.755480 1.526407 14 C 2.980254 5.376712 6.881278 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073997 4.243763 12.872236 2.558087 17 C 5.433462 3.601763 4.519712 12.109185 2.540345 18 C 1.375662 6.061309 7.812487 6.845122 4.388415 19 C 6.825728 4.960782 4.704371 14.155476 3.846244 20 C 6.768293 4.568897 4.955903 13.453480 3.829488 21 C 6.079090 2.197296 1.320752 12.471266 3.520476 22 C 2.309125 6.451309 7.900412 7.753214 4.739065 23 C 7.344577 5.142718 5.022161 14.393511 4.310439 24 C 2.447951 6.832042 8.743944 5.378830 5.503004 25 C 6.506030 1.320352 1.352012 12.062928 4.057659 26 C 3.733928 7.965289 9.784192 4.820108 6.772917 27 C 2.819334 6.733132 8.828070 4.820966 5.587077 28 C 4.864441 8.861768 10.769281 3.501764 7.875886 29 C 4.200724 7.768352 9.905374 3.502154 6.878378 30 C 5.055086 8.777211 10.828809 2.586319 7.925830 31 C 6.447673 9.929333 12.006410 1.159471 9.245214 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012059 2.714610 4.196466 9.453226 2.150165 34 H 3.972555 3.295220 3.911232 11.024337 2.194048 35 H 2.725793 5.315890 7.083625 9.203215 2.808862 36 H 4.012506 5.451394 6.766107 10.956118 2.750176 37 H 3.220051 6.383766 7.831215 10.051707 3.485350 38 H 3.786860 2.023476 4.124484 9.705945 1.926969 39 H 5.190634 3.551318 4.893907 11.390051 2.707253 40 H 7.567626 5.763465 5.185404 15.006623 4.704598 41 H 7.498339 5.176997 5.595965 13.842441 4.699245 42 H 6.382263 3.221592 2.148243 13.029410 3.915001 43 H 3.348409 7.280489 8.624416 7.723952 5.746918 44 H 7.236597 2.096538 2.144005 12.309945 4.891406 45 H 4.094356 8.308935 9.962379 5.620154 7.047028 46 H 2.437112 6.043005 8.196257 5.637911 4.827680 47 H 5.827903 9.779869 11.618944 3.482954 8.843853 48 H 4.827374 7.962493 10.164646 3.483763 7.219924 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396514 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902107 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538030 6.991663 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640069 8.275348 6.579057 4.716045 27 C 5.191283 5.842375 7.011927 5.292839 4.107538 28 C 7.333628 7.783394 9.376164 7.637274 5.959761 29 C 6.549450 7.112678 8.277436 6.556564 5.489252 30 C 7.510473 7.994359 9.381575 7.631566 6.287115 31 C 8.882119 9.323328 10.679017 8.929404 7.695622 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735696 39 H 3.715924 3.897553 2.124791 3.557364 4.884526 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230370 5.514561 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334653 6.776599 8.535240 6.906704 4.843738 46 H 4.536223 5.281645 6.177592 4.507721 3.699363 47 H 8.271503 8.665044 10.352890 8.619776 6.853693 48 H 7.009064 7.573997 8.532559 6.864839 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832175 4.136893 4.805317 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713650 1.466523 9.229007 9.082051 25 C 4.524884 4.138692 7.343683 5.119427 4.769646 26 C 9.089184 9.062412 2.503048 10.450084 10.429767 27 C 8.086105 7.495292 2.473957 9.374130 8.860157 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401593 8.657413 3.750136 10.671034 10.009291 30 C 10.425313 9.874097 4.258832 11.736607 11.242205 31 C 11.767865 11.088279 5.685661 13.063122 12.444255 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625851 5.440117 5.704314 34 H 2.948121 4.201324 4.645751 4.234731 5.203376 35 H 4.561425 3.783862 4.042500 5.577360 4.943080 36 H 3.386633 2.934395 5.317674 4.161627 3.785818 37 H 4.563281 4.567144 4.301570 5.516595 5.516057 38 H 3.950531 2.846106 4.892416 4.996620 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695233 7.061132 4.014596 5.210192 43 H 7.542369 8.249842 2.210084 8.887728 9.511550 44 H 5.392710 4.652202 8.082075 5.858649 5.164940 45 H 9.207302 9.450292 2.733279 10.574890 10.795512 46 H 7.330147 6.545264 2.659115 8.569897 7.894932 47 H 11.206152 11.074274 4.641329 12.567710 12.451899 48 H 9.742671 8.743347 4.614766 10.953853 10.057236 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889520 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115847 0.000000 26 C 8.910443 3.019372 11.032939 1.398951 9.209992 27 C 8.126333 3.764534 9.687897 1.398626 8.015535 28 C 9.991238 4.398998 12.128453 2.417414 10.087849 29 C 9.296317 4.943703 10.913606 2.418031 9.005965 30 C 10.170438 5.203059 12.078946 2.792512 9.998654 31 C 11.424618 6.606479 13.343512 4.219359 11.110417 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779415 6.088763 4.654249 3.879716 34 H 2.642705 4.402554 5.188255 5.930566 4.126456 35 H 6.314926 4.844168 5.705694 4.822751 6.493040 36 H 5.973251 5.788579 4.299585 6.342465 6.424441 37 H 6.864152 4.693261 5.910817 5.330206 7.510001 38 H 3.744632 5.589148 5.043353 5.593862 3.222446 39 H 4.669766 7.182496 3.363347 7.317106 4.217481 40 H 4.587827 8.500845 2.156269 9.957271 5.816610 41 H 5.637116 9.353544 2.136792 9.739875 5.278683 42 H 1.077124 6.819316 4.894612 8.231697 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503142 5.729775 8.726144 1.077030 45 H 9.004982 2.721327 11.277814 2.156389 9.523188 46 H 7.544353 4.025678 8.785931 2.139168 7.330884 47 H 10.825736 5.057553 13.115258 3.397044 10.980248 48 H 9.665465 5.881908 11.063440 3.397907 9.161449 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700690 4.999900 6.808015 6.231167 7.041215 34 H 6.923215 6.443570 8.159208 7.755424 8.531041 35 H 6.172968 4.573588 7.098136 5.754552 6.922981 36 H 7.650984 6.267260 8.691248 7.495999 8.627380 37 H 6.514730 5.462674 7.588456 6.702678 7.674093 38 H 6.891046 5.291636 7.754819 6.369216 7.531047 39 H 8.694440 6.920976 9.574784 7.990990 9.265933 40 H 11.121557 10.208027 12.351329 11.532259 12.544074 41 H 11.112943 9.385147 12.036476 10.454518 11.740951 42 H 9.187464 8.623290 10.347437 9.848573 10.652780 43 H 2.910395 4.307469 4.243381 5.305604 5.282746 44 H 9.823143 8.485953 10.599467 9.368267 10.394118 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358962 3.320349 0.000000 34 H 9.900626 2.562846 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514447 1.770872 37 H 8.971574 2.478920 4.893475 4.822193 1.768347 38 H 8.703075 4.021760 2.542106 3.481320 3.451791 39 H 10.411936 4.275016 4.487696 4.651914 3.447653 40 H 13.897061 4.515764 6.118435 4.701824 6.460997 41 H 12.878495 5.762693 6.552191 6.205032 5.489079 42 H 11.953117 4.685811 3.631674 2.541024 6.706774 43 H 6.615913 5.155743 4.595135 5.162650 5.902281 44 H 11.418319 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835341 5.862766 6.895504 6.658337 46 H 4.585395 5.543558 4.556127 5.982374 3.686118 47 H 2.667186 8.938092 7.672376 8.974650 8.124959 48 H 2.667297 8.013398 6.747078 8.315347 5.951556 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055462 4.604983 2.384969 0.000000 40 H 4.984567 6.186023 5.968013 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207919 6.989134 4.556786 5.337882 4.230136 43 H 6.830527 5.666499 6.564178 8.234037 9.338804 44 H 7.101547 8.264566 3.739657 4.574153 6.584471 45 H 7.986008 6.764719 7.383894 9.193932 11.159239 46 H 5.410221 4.809940 4.430627 5.916712 9.453765 47 H 9.686119 8.518119 8.764753 10.624360 13.251025 48 H 7.716451 7.080914 6.490702 7.973183 11.870887 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392405 7.465838 0.000000 44 H 5.474066 4.155702 9.290446 0.000000 45 H 11.551901 9.162438 2.247657 10.213623 0.000000 46 H 8.373065 8.100954 4.775007 7.773875 4.281633 47 H 13.082134 11.137034 4.691918 11.499543 2.448972 48 H 10.396501 10.303253 6.323594 9.415077 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648521989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250327158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003264 -0.000002105 2 9 0.000000397 -0.000003471 -0.000000895 3 9 0.000000131 -0.000000144 -0.000000614 4 8 -0.000000221 0.000001415 0.000000610 5 7 -0.000000538 -0.000001857 0.000003015 6 7 0.000000418 0.000000207 -0.000001516 7 7 -0.000000974 -0.000000299 0.000004033 8 7 -0.000001044 -0.000002254 0.000004979 9 7 -0.000000346 0.000005116 0.000000465 10 6 -0.000000000 -0.000000289 -0.000000015 11 6 0.000000493 -0.000000655 -0.000001901 12 6 -0.000000250 -0.000001798 0.000001349 13 6 0.000000045 -0.000000279 -0.000000203 14 6 0.000000660 0.000001002 -0.000003157 15 6 0.000000275 -0.000001123 -0.000001618 16 6 0.000000293 -0.000001848 -0.000000519 17 6 -0.000000130 0.000001348 0.000000090 18 6 0.000000468 -0.000000614 -0.000001081 19 6 0.000000257 -0.000001850 -0.000000747 20 6 -0.000000052 0.000001430 -0.000000023 21 6 -0.000000589 -0.000003018 0.000003645 22 6 0.000000522 -0.000002481 -0.000001769 23 6 0.000000148 -0.000000165 -0.000000518 24 6 0.000000153 0.000000569 -0.000000918 25 6 -0.000001247 -0.000000492 0.000005312 26 6 0.000000259 -0.000000094 -0.000001029 27 6 -0.000000025 0.000002465 -0.000000524 28 6 0.000000064 0.000001046 -0.000000644 29 6 -0.000000146 0.000003645 -0.000000166 30 6 -0.000000055 0.000002931 -0.000000172 31 6 -0.000000412 0.000004081 0.000000232 32 1 0.000000671 -0.000001871 -0.000002436 33 1 -0.000000274 -0.000001662 0.000001669 34 1 0.000000008 -0.000003257 0.000000790 35 1 0.000000497 0.000002248 -0.000002652 36 1 0.000000673 0.000001327 -0.000003262 37 1 0.000001008 0.000000722 -0.000004500 38 1 -0.000000529 0.000001418 0.000001920 39 1 -0.000000254 0.000002588 0.000000444 40 1 0.000000425 -0.000003099 -0.000001077 41 1 -0.000000197 0.000002697 0.000000187 42 1 -0.000000479 -0.000004352 0.000003131 43 1 0.000000547 -0.000003409 -0.000001738 44 1 -0.000001476 0.000000358 0.000006300 45 1 0.000000398 -0.000001541 -0.000001352 46 1 -0.000000076 0.000002990 -0.000000512 47 1 0.000000104 0.000000509 -0.000000679 48 1 -0.000000346 0.000005076 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000035 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 19 20 96 DE= 1.14D-11 DEPred=-2.82D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00117 0.00254 0.00337 0.00357 0.00648 Eigenvalues --- 0.00781 0.00992 0.01378 0.01532 0.01590 Eigenvalues --- 0.01734 0.01872 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02186 0.02193 0.02225 0.02237 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02293 Eigenvalues --- 0.02305 0.02317 0.02322 0.02334 0.02507 Eigenvalues --- 0.02542 0.02551 0.02932 0.03212 0.04035 Eigenvalues --- 0.04942 0.04988 0.05188 0.05551 0.05672 Eigenvalues --- 0.05754 0.05868 0.05970 0.06371 0.06535 Eigenvalues --- 0.07726 0.08191 0.08544 0.09300 0.12328 Eigenvalues --- 0.14976 0.15316 0.15554 0.15894 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16037 0.16071 0.16119 0.16758 0.17354 Eigenvalues --- 0.17879 0.19710 0.20421 0.22006 0.22094 Eigenvalues --- 0.22561 0.22927 0.23179 0.23866 0.24075 Eigenvalues --- 0.24252 0.24610 0.24755 0.25011 0.25059 Eigenvalues --- 0.25205 0.25886 0.26740 0.27188 0.27952 Eigenvalues --- 0.28910 0.29497 0.30079 0.30737 0.31838 Eigenvalues --- 0.33345 0.34204 0.34247 0.34923 0.34978 Eigenvalues --- 0.35069 0.35149 0.35399 0.35693 0.35812 Eigenvalues --- 0.35940 0.35956 0.35987 0.36047 0.36077 Eigenvalues --- 0.36172 0.36396 0.36563 0.36679 0.36997 Eigenvalues --- 0.37515 0.41617 0.42536 0.43035 0.43354 Eigenvalues --- 0.43743 0.44667 0.46012 0.46378 0.47097 Eigenvalues --- 0.47280 0.47534 0.48157 0.48371 0.48402 Eigenvalues --- 0.48701 0.50019 0.50636 0.51250 0.53054 Eigenvalues --- 0.53509 0.53974 0.56252 0.57262 0.61007 Eigenvalues --- 0.64485 0.66203 1.28181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.15351075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61820 0.38180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.388315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568447 2.601294 2 9 0 -3.556837 -0.948639 1.732519 3 9 0 -6.924168 -0.956234 -1.508442 4 8 0 -0.782463 0.317874 -1.213058 5 7 0 -2.185520 1.986127 0.811779 6 7 0 1.563812 -1.043259 0.235925 7 7 0 -1.977172 2.728117 -0.296787 8 7 0 -3.799991 3.456468 0.806339 9 7 0 8.661259 0.770456 -1.745185 10 6 0 -1.503147 -0.183674 -0.114878 11 6 0 -0.863789 -1.545503 0.272732 12 6 0 -1.377443 0.813514 1.056470 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935642 15 6 0 0.492091 -1.363909 0.888200 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407402 -0.218011 -1.795944 18 6 0 2.656646 -0.934453 1.064370 19 6 0 -5.260752 -0.965008 0.137141 20 6 0 -4.734533 -0.403541 -2.158106 21 6 0 -3.281065 2.423667 1.445420 22 6 0 2.397081 -1.182588 2.384950 23 6 0 -5.637961 -0.774183 -1.180003 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970382 3.596939 -0.251941 26 6 0 5.120799 -0.537363 1.252847 27 6 0 4.031244 -0.254681 -0.876983 28 6 0 6.331901 -0.191513 0.686081 29 6 0 5.237745 0.091828 -1.455192 30 6 0 6.396817 0.125691 -0.674844 31 6 0 7.646051 0.481580 -1.265313 32 1 0 -1.518435 -1.986328 1.025276 33 1 0 -0.334418 1.113624 1.139833 34 1 0 -1.701173 0.378213 1.996737 35 1 0 -0.098826 -2.050040 -1.675091 36 1 0 -1.754762 -2.608255 -1.388286 37 1 0 -0.394639 -3.447274 -0.632362 38 1 0 -1.022497 1.255026 -1.303291 39 1 0 -2.679151 0.066389 -2.540513 40 1 0 -5.972092 -1.251219 0.896121 41 1 0 -5.068066 -0.265295 -3.175531 42 1 0 -3.649190 1.970909 2.350787 43 1 0 3.071653 -1.160826 3.223305 44 1 0 -3.091769 4.355840 -1.006480 45 1 0 5.088261 -0.786861 2.303838 46 1 0 3.129406 -0.282565 -1.469882 47 1 0 7.228759 -0.167757 1.287745 48 1 0 5.289353 0.337024 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075263 4.854511 7 N 5.853844 4.486864 6.286121 2.841858 1.350139 8 N 7.008932 4.507981 5.881380 4.799397 2.183677 9 N 9.329282 12.819187 15.682571 9.469523 11.210198 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310739 5.660403 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127034 4.585651 21 C 5.786118 3.395721 5.781110 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030562 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064995 5.108623 6.659121 25 C 6.973049 4.994426 6.159757 4.057464 2.083800 26 C 4.693866 8.700608 12.364521 6.454503 7.742405 27 C 4.962488 8.054195 10.995998 4.859274 6.820653 28 C 6.064791 9.972733 13.458235 7.381082 8.792291 29 C 6.276922 9.412159 12.207104 6.029313 7.989517 30 C 6.749112 10.296835 13.390821 7.201991 8.906615 31 C 8.172086 11.684914 14.643008 8.430265 10.160598 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239397 3.871458 7.397465 2.523898 2.072549 34 H 3.183847 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914440 2.507558 5.179716 36 H 4.821293 3.967520 5.428293 3.088414 5.112160 37 H 3.909531 4.672829 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937037 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749503 5.410787 42 H 5.647598 2.985723 5.846990 4.863296 2.123937 43 H 2.442975 6.797377 11.061090 6.059874 6.584576 44 H 7.926607 5.987979 6.569427 4.656258 3.121360 45 H 4.423411 8.665465 12.603992 6.932127 7.926133 46 H 4.890313 7.443444 10.076193 3.966006 6.213001 47 H 6.762498 10.822969 14.448034 8.406517 9.669250 48 H 7.097245 9.893123 12.322254 6.208000 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913593 13.000295 0.000000 10 C 3.204402 2.955725 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573776 2.420059 3.593955 10.422411 1.543450 13 C 4.635003 3.282229 4.147051 11.755475 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243762 12.872232 2.558087 17 C 5.433461 3.601763 4.519712 12.109180 2.540344 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960782 4.704370 14.155471 3.846244 20 C 6.768292 4.568898 4.955902 13.453476 3.829488 21 C 6.079086 2.197296 1.320752 12.471253 3.520475 22 C 2.309125 6.451311 7.900414 7.753213 4.739067 23 C 7.344576 5.142718 5.022160 14.393507 4.310439 24 C 2.447950 6.832037 8.743939 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062913 4.057659 26 C 3.733927 7.965294 9.784198 4.820108 6.772919 27 C 2.819334 6.733111 8.828049 4.820966 5.587069 28 C 4.864441 8.861770 10.769283 3.501764 7.875886 29 C 4.200724 7.768330 9.905351 3.502154 6.878369 30 C 5.055085 8.777200 10.828798 2.586319 7.925825 31 C 6.447672 9.929320 12.006397 1.159471 9.245209 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012054 2.714610 4.196466 9.453216 2.150165 34 H 3.972552 3.295220 3.911232 11.024329 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012507 5.451394 6.766106 10.956120 2.750176 37 H 3.220053 6.383766 7.831215 10.051712 3.485350 38 H 3.786858 2.023475 4.124483 9.705936 1.926969 39 H 5.190632 3.551320 4.893907 11.390046 2.707253 40 H 7.567625 5.763465 5.185402 15.006619 4.704598 41 H 7.498338 5.176998 5.595965 13.842436 4.699245 42 H 6.382260 3.221592 2.148243 13.029398 3.915001 43 H 3.348409 7.280491 8.624419 7.723952 5.746920 44 H 7.236593 2.096538 2.144005 12.309928 4.891406 45 H 4.094355 8.308951 9.962397 5.620154 7.047034 46 H 2.437113 6.042971 8.196224 5.637911 4.827667 47 H 5.827902 9.779877 11.618953 3.482953 8.843856 48 H 4.827374 7.962461 10.164613 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538026 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640073 8.275349 6.579054 4.716045 27 C 5.191283 5.842360 7.011920 5.292845 4.107538 28 C 7.333628 7.783395 9.376164 7.637272 5.959760 29 C 6.549449 7.112663 8.277429 6.556570 5.489252 30 C 7.510472 7.994352 9.381571 7.631568 6.287114 31 C 8.882118 9.323319 10.679012 8.929405 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334652 6.776610 8.535244 6.906697 4.843738 46 H 4.536223 5.281621 6.177581 4.507733 3.699363 47 H 8.271503 8.665049 10.352892 8.619772 6.853693 48 H 7.009063 7.573976 8.532549 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183404 6.832173 4.136892 4.805317 22 C 6.630136 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885414 7.713648 1.466523 9.229006 9.082050 25 C 4.524884 4.138693 7.343681 5.119427 4.769647 26 C 9.089186 9.062413 2.503048 10.450085 10.429768 27 C 8.086099 7.495285 2.473957 9.374124 8.860151 28 C 10.280437 10.050631 3.768628 11.631390 11.428049 29 C 9.401587 8.657406 3.750136 10.671029 10.009285 30 C 10.425309 9.874093 4.258832 11.736604 11.242202 31 C 11.767861 11.088274 5.685660 13.063118 12.444250 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948121 4.201325 4.645750 4.234730 5.203377 35 H 4.561425 3.783862 4.042500 5.577361 4.943080 36 H 3.386634 2.934394 5.317674 4.161628 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695233 7.061131 4.014594 5.210192 43 H 7.542370 8.249843 2.210084 8.887729 9.511550 44 H 5.392709 4.652203 8.082073 5.858649 5.164941 45 H 9.207306 9.450296 2.733279 10.574894 10.795515 46 H 7.330138 6.545254 2.659115 8.569889 7.894924 47 H 11.206154 11.074276 4.641329 12.567712 12.451900 48 H 9.742662 8.743337 4.614766 10.953845 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761728 8.799864 0.000000 24 C 7.889515 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204228 8.115841 0.000000 26 C 8.910449 3.019373 11.032940 1.398951 9.209998 27 C 8.126314 3.764533 9.687892 1.398626 8.015512 28 C 9.991240 4.398999 12.128453 2.417414 10.087851 29 C 9.296297 4.943703 10.913601 2.418031 9.005941 30 C 10.170428 5.203059 12.078943 2.792512 9.998642 31 C 11.424606 6.606479 13.343508 4.219359 11.110402 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654244 3.879716 34 H 2.642705 4.402556 5.188256 5.930562 4.126456 35 H 6.314926 4.844167 5.705694 4.822752 6.493040 36 H 5.973251 5.788578 4.299586 6.342465 6.424441 37 H 6.864152 4.693259 5.910817 5.330209 7.510001 38 H 3.744632 5.589150 5.043352 5.593859 3.222446 39 H 4.669766 7.182497 3.363347 7.317105 4.217483 40 H 4.587826 8.500846 2.156269 9.957269 5.816609 41 H 5.637116 9.353545 2.136792 9.739874 5.278685 42 H 1.077124 6.819318 4.894611 8.231692 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439185 44 H 3.127449 8.503144 5.729776 8.726139 1.077030 45 H 9.004998 2.721328 11.277817 2.156389 9.523205 46 H 7.544323 4.025676 8.785923 2.139168 7.330850 47 H 10.825744 5.057554 13.115259 3.397043 10.980257 48 H 9.665436 5.881907 11.063432 3.397907 9.161414 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700695 4.999882 6.808016 6.231149 7.041207 34 H 6.923218 6.443557 8.159209 7.755411 8.531035 35 H 6.172964 4.573595 7.098134 5.754558 6.922982 36 H 7.650981 6.267265 8.691246 7.496004 8.627381 37 H 6.514725 5.462686 7.588453 6.702689 7.674097 38 H 6.891051 5.291621 7.754821 6.369201 7.531040 39 H 8.694441 6.920970 9.574783 7.990982 9.265929 40 H 11.121559 10.208022 12.351329 11.532254 12.544071 41 H 11.112944 9.385142 12.036476 10.454513 11.740948 42 H 9.187470 8.623272 10.347439 9.848555 10.652771 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823149 8.485929 10.599469 9.368241 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358953 3.320349 0.000000 34 H 9.900618 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703067 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275015 4.487697 4.651914 3.447652 40 H 13.897057 4.515764 6.118435 4.701824 6.460998 41 H 12.878491 5.762692 6.552192 6.205032 5.489079 42 H 11.953106 4.685810 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162652 5.902280 44 H 11.418304 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835340 5.862780 6.895515 6.658330 46 H 4.585395 5.543558 4.556099 5.982355 3.686130 47 H 2.667185 8.938091 7.672382 8.974655 8.124954 48 H 2.667297 8.013398 6.747054 8.315329 5.951565 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055461 4.604982 2.384969 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337882 4.230134 43 H 6.830527 5.666497 6.564181 8.234038 9.338805 44 H 7.101547 8.264566 3.739657 4.574155 6.584471 45 H 7.986001 6.764707 7.383904 9.193936 11.159243 46 H 5.410230 4.809960 4.430602 5.916701 9.453757 47 H 9.686115 8.518112 8.764759 10.624361 13.251027 48 H 7.716459 7.080931 6.490680 7.973173 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392406 7.465841 0.000000 44 H 5.474068 4.155702 9.290449 0.000000 45 H 11.551904 9.162453 2.247661 10.213641 0.000000 46 H 8.373057 8.100927 4.775005 7.773839 4.281633 47 H 13.082135 11.137042 4.691919 11.499552 2.448972 48 H 10.396493 10.303227 6.323593 9.415039 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650646664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252451816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3168 611. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003319 -0.000002033 2 9 0.000000411 -0.000003473 -0.000000865 3 9 0.000000164 -0.000000139 -0.000000610 4 8 -0.000000218 0.000001375 0.000000640 5 7 -0.000000622 -0.000001786 0.000002997 6 7 0.000000289 0.000000158 -0.000001396 7 7 -0.000000844 -0.000000133 0.000004012 8 7 -0.000000972 -0.000002263 0.000005225 9 7 -0.000000451 0.000005080 0.000000511 10 6 0.000000026 -0.000000321 -0.000000008 11 6 0.000000472 -0.000000638 -0.000001890 12 6 -0.000000190 -0.000001898 0.000001336 13 6 0.000000056 -0.000000285 -0.000000143 14 6 0.000000676 0.000001018 -0.000003160 15 6 0.000000508 -0.000001022 -0.000001776 16 6 0.000000220 -0.000001853 -0.000000618 17 6 -0.000000105 0.000001359 0.000000102 18 6 0.000000323 -0.000000622 -0.000001383 19 6 0.000000300 -0.000001842 -0.000000761 20 6 -0.000000087 0.000001426 -0.000000037 21 6 -0.000000759 -0.000003004 0.000003679 22 6 0.000000522 -0.000002468 -0.000001632 23 6 0.000000106 -0.000000185 -0.000000456 24 6 0.000000200 0.000000589 -0.000000959 25 6 -0.000001253 -0.000000704 0.000005146 26 6 0.000000227 -0.000000093 -0.000000980 27 6 -0.000000026 0.000002454 -0.000000544 28 6 0.000000073 0.000001050 -0.000000569 29 6 -0.000000234 0.000003607 -0.000000173 30 6 -0.000000158 0.000002922 -0.000000208 31 6 -0.000000152 0.000004151 0.000000126 32 1 0.000000676 -0.000001870 -0.000002438 33 1 -0.000000291 -0.000001649 0.000001674 34 1 0.000000003 -0.000003246 0.000000786 35 1 0.000000482 0.000002233 -0.000002634 36 1 0.000000683 0.000001325 -0.000003260 37 1 0.000001003 0.000000729 -0.000004507 38 1 -0.000000534 0.000001444 0.000001922 39 1 -0.000000252 0.000002596 0.000000436 40 1 0.000000436 -0.000003099 -0.000001093 41 1 -0.000000198 0.000002704 0.000000173 42 1 -0.000000454 -0.000004334 0.000003079 43 1 0.000000596 -0.000003404 -0.000001671 44 1 -0.000001480 0.000000396 0.000006280 45 1 0.000000400 -0.000001517 -0.000001334 46 1 -0.000000051 0.000002968 -0.000000491 47 1 0.000000138 0.000000533 -0.000000655 48 1 -0.000000332 0.000005054 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000016 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 19 20 97 DE= -2.18D-11 DEPred=-7.39D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00123 0.00238 0.00338 0.00359 0.00637 Eigenvalues --- 0.00797 0.00990 0.01385 0.01525 0.01589 Eigenvalues --- 0.01736 0.01871 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02237 Eigenvalues --- 0.02238 0.02246 0.02259 0.02285 0.02294 Eigenvalues --- 0.02302 0.02317 0.02322 0.02334 0.02504 Eigenvalues --- 0.02540 0.02551 0.02927 0.03215 0.04063 Eigenvalues --- 0.04937 0.04985 0.05205 0.05553 0.05674 Eigenvalues --- 0.05755 0.05856 0.05968 0.06345 0.06600 Eigenvalues --- 0.07738 0.08246 0.08534 0.09316 0.12292 Eigenvalues --- 0.15101 0.15312 0.15557 0.15881 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16036 0.16069 0.16121 0.16730 0.17373 Eigenvalues --- 0.17906 0.19743 0.20434 0.21992 0.22092 Eigenvalues --- 0.22605 0.23141 0.23170 0.24020 0.24065 Eigenvalues --- 0.24233 0.24617 0.24746 0.25003 0.25052 Eigenvalues --- 0.25216 0.25889 0.26755 0.27238 0.28022 Eigenvalues --- 0.28947 0.29481 0.30103 0.30689 0.31969 Eigenvalues --- 0.33322 0.34166 0.34278 0.34920 0.34978 Eigenvalues --- 0.35068 0.35147 0.35397 0.35681 0.35810 Eigenvalues --- 0.35940 0.35950 0.35978 0.36047 0.36077 Eigenvalues --- 0.36168 0.36396 0.36555 0.36685 0.36933 Eigenvalues --- 0.37417 0.41590 0.42516 0.43051 0.43407 Eigenvalues --- 0.43798 0.44715 0.46084 0.46431 0.47078 Eigenvalues --- 0.47291 0.47545 0.48165 0.48372 0.48408 Eigenvalues --- 0.48687 0.50018 0.50592 0.51121 0.53074 Eigenvalues --- 0.53514 0.54000 0.56131 0.57297 0.61233 Eigenvalues --- 0.64575 0.66247 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.46583018D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23424932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 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2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 0.00000 0.00000 -0.00000 -0.00000 1.06292 D12 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D13 1.96935 0.00000 0.00000 -0.00000 -0.00000 1.96935 D14 -2.23857 0.00000 0.00000 -0.00000 -0.00000 -2.23857 D15 -0.17093 0.00000 0.00000 -0.00000 -0.00000 -0.17094 D16 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 -0.00000 -0.00000 -3.01571 D19 0.13195 0.00000 0.00000 0.00000 0.00000 0.13195 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D21 3.13086 -0.00000 0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 -0.00000 -0.00000 -0.92197 D31 1.23182 -0.00000 0.00000 -0.00000 -0.00000 1.23182 D32 -3.00171 -0.00000 0.00000 -0.00000 -0.00000 -3.00171 D33 -2.98316 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D34 -0.82937 0.00000 0.00000 -0.00000 -0.00000 -0.82937 D35 1.22028 -0.00000 0.00000 -0.00000 -0.00000 1.22028 D36 1.17288 0.00000 0.00000 -0.00000 -0.00000 1.17288 D37 -2.95651 0.00000 0.00000 -0.00000 -0.00000 -2.95651 D38 -0.90686 -0.00000 0.00000 -0.00000 -0.00000 -0.90686 D39 1.28825 0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00000 -0.00000 -3.03886 D49 0.10290 -0.00000 0.00000 -0.00000 -0.00000 0.10290 D50 1.18512 -0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00000 -0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 -0.00000 -0.00000 -0.93621 D53 2.20555 0.00000 0.00000 -0.00000 -0.00000 2.20554 D54 1.12685 -0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84640 -0.00000 0.00000 -0.00001 -0.00001 1.84640 D64 -1.28852 -0.00000 0.00000 -0.00001 -0.00001 -1.28853 D65 -2.27434 -0.00000 0.00000 -0.00001 -0.00001 -2.27435 D66 0.87392 -0.00000 0.00000 -0.00001 -0.00001 0.87391 D67 -0.18490 -0.00000 0.00000 -0.00001 -0.00001 -0.18490 D68 2.96336 -0.00000 0.00000 -0.00001 -0.00001 2.96336 D69 0.00583 -0.00000 0.00000 0.00000 0.00000 0.00583 D70 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D71 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 0.00000 0.00000 -0.00269 D73 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D74 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D75 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D76 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D77 3.13593 -0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D79 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 0.00000 0.00000 -0.00000 -0.00000 -3.13608 D81 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D82 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06201 -0.00000 0.00000 -0.00002 -0.00002 -3.06204 D90 0.07935 -0.00000 0.00000 -0.00002 -0.00002 0.07932 D91 0.08230 -0.00000 0.00000 -0.00003 -0.00003 0.08227 D92 -3.05953 -0.00000 0.00000 -0.00003 -0.00003 -3.05955 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.110778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568442 2.601291 2 9 0 -3.556836 -0.948649 1.732515 3 9 0 -6.924168 -0.956233 -1.508446 4 8 0 -0.782464 0.317882 -1.213055 5 7 0 -2.185525 1.986126 0.811788 6 7 0 1.563814 -1.043258 0.235922 7 7 0 -1.977177 2.728119 -0.296775 8 7 0 -3.799998 3.456463 0.806352 9 7 0 8.661267 0.770439 -1.745186 10 6 0 -1.503148 -0.183671 -0.114877 11 6 0 -0.863787 -1.545501 0.272728 12 6 0 -1.377446 0.813512 1.056474 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773880 -2.473125 -0.935649 15 6 0 0.492092 -1.363907 0.888196 16 6 0 -3.929420 -0.769898 0.444902 17 6 0 -3.407403 -0.218003 -1.795944 18 6 0 2.656647 -0.934450 1.064368 19 6 0 -5.260752 -0.965013 0.137137 20 6 0 -4.734533 -0.403533 -2.158107 21 6 0 -3.281071 2.423661 1.445429 22 6 0 2.397080 -1.182582 2.384948 23 6 0 -5.637961 -0.774181 -1.180006 24 6 0 3.953445 -0.572926 0.482728 25 6 0 -2.970390 3.596939 -0.251928 26 6 0 5.120795 -0.537335 1.252852 27 6 0 4.031254 -0.254713 -0.876993 28 6 0 6.331898 -0.191489 0.686087 29 6 0 5.237755 0.091792 -1.455201 30 6 0 6.396822 0.125682 -0.674846 31 6 0 7.646057 0.481567 -1.265315 32 1 0 -1.518433 -1.986329 1.025270 33 1 0 -0.334422 1.113624 1.139840 34 1 0 -1.701176 0.378208 1.996740 35 1 0 -0.098825 -2.050029 -1.675097 36 1 0 -1.754760 -2.608248 -1.388293 37 1 0 -0.394635 -3.447268 -0.632374 38 1 0 -1.022498 1.255035 -1.303284 39 1 0 -2.679152 0.066403 -2.540511 40 1 0 -5.972091 -1.251230 0.896115 41 1 0 -5.068067 -0.265282 -3.175531 42 1 0 -3.649196 1.970899 2.350795 43 1 0 3.071651 -1.160821 3.223303 44 1 0 -3.091777 4.355842 -1.006464 45 1 0 5.088252 -0.786805 2.303849 46 1 0 3.129420 -0.282618 -1.469897 47 1 0 7.228751 -0.167711 1.287757 48 1 0 5.289369 0.336962 -2.506115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.520999 4.240003 6.279423 0.000000 5 N 4.941965 3.367661 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665807 3.075265 4.854516 7 N 5.853837 4.486867 6.286121 2.841857 1.350139 8 N 7.008925 4.507984 5.881379 4.799397 2.183677 9 N 9.329282 12.819193 15.682576 9.469531 11.210214 10 C 3.787825 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120853 6.344133 2.384609 3.809194 12 C 3.544478 2.883052 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145838 6.360432 2.804773 4.993115 15 C 1.743645 4.156818 7.804550 2.977946 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741759 3.626490 18 C 2.533757 6.249320 9.920275 4.310739 5.660405 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585650 21 C 5.786112 3.395724 5.781108 4.212467 1.339089 22 C 1.710648 5.994124 10.104227 5.030559 5.789284 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622825 11.064996 5.108625 6.659127 25 C 6.973042 4.994428 6.159755 4.057463 2.083800 26 C 4.693865 8.700606 12.364520 6.454499 7.742396 27 C 4.962489 8.054203 10.996005 4.859288 6.820680 28 C 6.064790 9.972732 13.458235 7.381080 8.792287 29 C 6.276923 9.412167 12.207111 6.029327 7.989545 30 C 6.749112 10.296839 13.390825 7.201997 8.906627 31 C 8.172087 11.684919 14.643013 8.430272 10.160613 32 H 2.789243 2.394173 6.058282 3.295624 4.033731 33 H 3.239390 3.871459 7.397464 2.523898 2.072549 34 H 3.183841 2.296484 6.430140 3.339230 2.055263 35 H 4.385296 4.978223 6.914439 2.507558 5.179716 36 H 4.821294 3.967517 5.428293 3.088415 5.112160 37 H 3.909536 4.672827 7.043263 3.829354 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894471 40 H 6.937035 2.573825 2.602957 5.817469 4.982536 41 H 8.298025 5.180707 2.588764 4.749504 5.410785 42 H 5.647593 2.985727 5.846989 4.863296 2.123937 43 H 2.442975 6.797375 11.061089 6.059871 6.584571 44 H 7.926599 5.987981 6.569425 4.656257 3.121360 45 H 4.423410 8.665458 12.603988 6.932117 7.926110 46 H 4.890315 7.443458 10.076203 3.966031 6.213045 47 H 6.762498 10.822965 14.448032 8.406511 9.669238 48 H 7.097246 9.893136 12.322264 6.208021 8.342797 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588684 10.913611 13.000315 0.000000 10 C 3.204404 2.955726 4.401677 10.338451 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573781 2.420059 3.593955 10.422423 1.543450 13 C 4.635005 3.282230 4.147050 11.755481 1.526406 14 C 2.980253 5.376712 6.881277 10.009897 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.503999 4.073998 4.243763 12.872238 2.558087 17 C 5.433463 3.601762 4.519709 12.109186 2.540345 18 C 1.375662 6.061308 7.812487 6.845122 4.388415 19 C 6.825729 4.960783 4.704371 14.155477 3.846244 20 C 6.768293 4.568896 4.955900 13.453482 3.829488 21 C 6.079091 2.197296 1.320752 12.471271 3.520475 22 C 2.309125 6.451307 7.900411 7.753214 4.739065 23 C 7.344577 5.142718 5.022159 14.393512 4.310439 24 C 2.447951 6.832043 8.743946 5.378830 5.503005 25 C 6.506030 1.320352 1.352013 12.062933 4.057659 26 C 3.733928 7.965284 9.784188 4.820108 6.772915 27 C 2.819334 6.733141 8.828079 4.820966 5.587081 28 C 4.864442 8.861765 10.769278 3.501764 7.875885 29 C 4.200724 7.768360 9.905383 3.502154 6.878381 30 C 5.055086 8.777214 10.828813 2.586319 7.925831 31 C 6.447673 9.929336 12.006414 1.159471 9.245215 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012060 2.714609 4.196466 9.453230 2.150165 34 H 3.972556 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315889 7.083624 9.203214 2.808862 36 H 4.012505 5.451394 6.766106 10.956117 2.750177 37 H 3.220049 6.383766 7.831215 10.051704 3.485350 38 H 3.786861 2.023475 4.124482 9.705947 1.926969 39 H 5.190634 3.551317 4.893903 11.390053 2.707253 40 H 7.567626 5.763466 5.185405 15.006624 4.704597 41 H 7.498340 5.176996 5.595961 13.842442 4.699245 42 H 6.382265 3.221592 2.148243 13.029415 3.915001 43 H 3.348409 7.280486 8.624415 7.723953 5.746917 44 H 7.236597 2.096538 2.144005 12.309950 4.891406 45 H 4.094356 8.308925 9.962369 5.620154 7.047025 46 H 2.437112 6.043020 8.196272 5.637911 4.827687 47 H 5.827904 9.779862 11.618937 3.482953 8.843851 48 H 4.827374 7.962507 10.164660 3.483763 7.219929 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483204 17 C 3.537179 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431659 5.994502 5.375215 22 C 3.902107 4.471720 6.136361 4.769367 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538031 6.991663 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156188 26 C 6.147541 6.640067 8.275347 6.579059 4.716046 27 C 5.191283 5.842382 7.011930 5.292835 4.107538 28 C 7.333629 7.783393 9.376163 7.637276 5.959761 29 C 6.549449 7.112684 8.277439 6.556561 5.489252 30 C 7.510473 7.994362 9.381576 7.631565 6.287115 31 C 8.882119 9.323331 10.679018 8.929402 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735695 39 H 3.715925 3.897552 2.124791 3.557365 4.884527 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586181 5.717897 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756704 6.230370 5.514562 43 H 4.933716 5.328002 7.129709 5.814391 3.485412 44 H 6.436313 4.443281 4.780870 7.211966 7.010662 45 H 6.334654 6.776592 8.535237 6.906708 4.843739 46 H 4.536223 5.281656 6.177597 4.507715 3.699363 47 H 8.271504 8.665040 10.352889 8.619778 6.853694 48 H 7.009063 7.574006 8.532563 6.864834 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183401 6.832175 4.136892 4.805315 22 C 6.630135 7.218192 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713650 1.466523 9.229008 9.082052 25 C 4.524884 4.138689 7.343682 5.119427 4.769644 26 C 9.089183 9.062411 2.503048 10.450083 10.429767 27 C 8.086108 7.495294 2.473958 9.374132 8.860159 28 C 10.280437 10.050631 3.768629 11.631390 11.428049 29 C 9.401595 8.657415 3.750136 10.671037 10.009294 30 C 10.425314 9.874098 4.258833 11.736608 11.242206 31 C 11.767866 11.088280 5.685661 13.063123 12.444256 32 H 2.762135 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453680 3.625851 5.440117 5.704314 34 H 2.948121 4.201324 4.645752 4.234731 5.203376 35 H 4.561424 3.783863 4.042500 5.577360 4.943080 36 H 3.386632 2.934396 5.317674 4.161627 3.785820 37 H 4.563281 4.567146 4.301570 5.516596 5.516058 38 H 3.950531 2.846107 4.892415 4.996620 4.154609 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695231 7.061134 4.014595 5.210190 43 H 7.542369 8.249842 2.210085 8.887727 9.511549 44 H 5.392710 4.652199 8.082074 5.858649 5.164938 45 H 9.207300 9.450290 2.733279 10.574889 10.795511 46 H 7.330151 6.545269 2.659115 8.569901 7.894936 47 H 11.206151 11.074273 4.641329 12.567709 12.451898 48 H 9.742675 8.743351 4.614766 10.953856 10.057239 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761726 8.799863 0.000000 24 C 7.889522 2.532270 9.736542 0.000000 25 C 2.086654 7.655500 5.204226 8.115848 0.000000 26 C 8.910440 3.019372 11.032938 1.398951 9.209987 27 C 8.126341 3.764534 9.687899 1.398626 8.015544 28 C 9.991236 4.398998 12.128453 2.417414 10.087845 29 C 9.296326 4.943704 10.913608 2.418031 9.005974 30 C 10.170442 5.203059 12.078947 2.792512 9.998657 31 C 11.424622 6.606479 13.343513 4.219360 11.110421 32 H 4.767750 4.222082 4.827324 5.677455 5.908663 33 H 3.239186 3.779413 6.088762 4.654250 3.879716 34 H 2.642706 4.402553 5.188255 5.930567 4.126456 35 H 6.314925 4.844169 5.705693 4.822751 6.493038 36 H 5.973250 5.788579 4.299586 6.342465 6.424440 37 H 6.864152 4.693262 5.910817 5.330205 7.510000 38 H 3.744631 5.589145 5.043354 5.593861 3.222445 39 H 4.669763 7.182496 3.363348 7.317107 4.217478 40 H 4.587827 8.500845 2.156269 9.957271 5.816611 41 H 5.637113 9.353544 2.136792 9.739876 5.278680 42 H 1.077124 6.819316 4.894610 8.231699 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439180 44 H 3.127449 8.503139 5.729774 8.726145 1.077030 45 H 9.004973 2.721327 11.277812 2.156389 9.523178 46 H 7.544367 4.025678 8.785935 2.139168 7.330900 47 H 10.825730 5.057553 13.115257 3.397044 10.980241 48 H 9.665478 5.881908 11.063442 3.397907 9.161464 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060037 7.491154 8.366734 33 H 5.700686 4.999908 6.808013 6.231174 7.041218 34 H 6.923213 6.443576 8.159207 7.755430 8.531044 35 H 6.172970 4.573585 7.098138 5.754549 6.922980 36 H 7.650986 6.267257 8.691250 7.495996 8.627379 37 H 6.514733 5.462667 7.588457 6.702671 7.674090 38 H 6.891042 5.291641 7.754816 6.369222 7.531048 39 H 8.694439 6.920979 9.574783 7.990993 9.265934 40 H 11.121557 10.208029 12.351329 11.532261 12.544075 41 H 11.112943 9.385149 12.036476 10.454521 11.740952 42 H 9.187462 8.623298 10.347436 9.848581 10.652784 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823138 8.485962 10.599463 9.368276 10.394121 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358966 3.320349 0.000000 34 H 9.900629 2.562847 1.772888 0.000000 35 H 8.158437 3.051447 4.241235 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514448 1.770872 37 H 8.971571 2.478920 4.893475 4.822193 1.768347 38 H 8.703077 4.021760 2.542105 3.481319 3.451791 39 H 10.411937 4.275017 4.487696 4.651914 3.447653 40 H 13.897062 4.515764 6.118435 4.701825 6.460996 41 H 12.878496 5.762694 6.552191 6.205032 5.489079 42 H 11.953121 4.685811 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595133 5.162649 5.902282 44 H 11.418323 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835342 5.862758 6.895498 6.658341 46 H 4.585395 5.543557 4.556140 5.982384 3.686110 47 H 2.667186 8.938093 7.672372 8.974647 8.124961 48 H 2.667297 8.013397 6.747089 8.315355 5.951550 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055465 4.604985 2.384969 0.000000 40 H 4.984566 6.186023 5.968014 4.938623 0.000000 41 H 4.434153 6.199488 4.709915 2.494029 4.285751 42 H 6.207919 6.989134 4.556786 5.337880 4.230136 43 H 6.830528 5.666500 6.564176 8.234037 9.338803 44 H 7.101546 8.264566 3.739656 4.574150 6.584472 45 H 7.986011 6.764725 7.383887 9.193930 11.159238 46 H 5.410215 4.809928 4.430639 5.916717 9.453768 47 H 9.686121 8.518123 8.764748 10.624359 13.251024 48 H 7.716446 7.080904 6.490711 7.973188 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392405 7.465837 0.000000 44 H 5.474063 4.155702 9.290444 0.000000 45 H 11.551900 9.162430 2.247656 10.213612 0.000000 46 H 8.373069 8.100967 4.775008 7.773891 4.281633 47 H 13.082133 11.137030 4.691917 11.499534 2.448972 48 H 10.396504 10.303265 6.323595 9.415093 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648524316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250329466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2489 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 -0.000003261 -0.000002097 2 9 0.000000391 -0.000003461 -0.000000890 3 9 0.000000140 -0.000000144 -0.000000606 4 8 -0.000000207 0.000001373 0.000000594 5 7 -0.000000547 -0.000001812 0.000003024 6 7 0.000000424 0.000000199 -0.000001518 7 7 -0.000001056 -0.000000398 0.000003984 8 7 -0.000001175 -0.000002342 0.000004940 9 7 -0.000000440 0.000005108 0.000000499 10 6 0.000000049 -0.000000291 0.000000003 11 6 0.000000468 -0.000000639 -0.000001924 12 6 -0.000000243 -0.000001780 0.000001372 13 6 0.000000043 -0.000000292 -0.000000200 14 6 0.000000663 0.000001002 -0.000003168 15 6 0.000000306 -0.000001109 -0.000001613 16 6 0.000000260 -0.000001856 -0.000000532 17 6 -0.000000112 0.000001341 0.000000107 18 6 0.000000417 -0.000000608 -0.000001150 19 6 0.000000291 -0.000001842 -0.000000738 20 6 -0.000000069 0.000001425 -0.000000029 21 6 -0.000000522 -0.000002990 0.000003699 22 6 0.000000540 -0.000002489 -0.000001733 23 6 0.000000130 -0.000000167 -0.000000527 24 6 0.000000203 0.000000582 -0.000000916 25 6 -0.000001104 -0.000000372 0.000005388 26 6 0.000000184 -0.000000114 -0.000001027 27 6 -0.000000053 0.000002451 -0.000000483 28 6 0.000000057 0.000001009 -0.000000489 29 6 -0.000000289 0.000003644 -0.000000246 30 6 -0.000000184 0.000002919 -0.000000128 31 6 -0.000000070 0.000004135 0.000000091 32 1 0.000000666 -0.000001883 -0.000002429 33 1 -0.000000286 -0.000001665 0.000001691 34 1 0.000000014 -0.000003254 0.000000763 35 1 0.000000489 0.000002243 -0.000002644 36 1 0.000000678 0.000001331 -0.000003260 37 1 0.000001005 0.000000724 -0.000004499 38 1 -0.000000549 0.000001425 0.000001910 39 1 -0.000000254 0.000002592 0.000000444 40 1 0.000000424 -0.000003099 -0.000001080 41 1 -0.000000194 0.000002698 0.000000180 42 1 -0.000000472 -0.000004354 0.000003105 43 1 0.000000557 -0.000003412 -0.000001739 44 1 -0.000001484 0.000000371 0.000006279 45 1 0.000000408 -0.000001544 -0.000001368 46 1 -0.000000055 0.000003002 -0.000000507 47 1 0.000000148 0.000000509 -0.000000681 48 1 -0.000000323 0.000005095 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000045 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 19 20 98 DE= -3.14D-11 DEPred=-2.11D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00253 0.00339 0.00384 0.00642 Eigenvalues --- 0.00788 0.00991 0.01377 0.01536 0.01590 Eigenvalues --- 0.01734 0.01872 0.01957 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02194 0.02225 0.02237 Eigenvalues --- 0.02238 0.02245 0.02259 0.02284 0.02293 Eigenvalues --- 0.02305 0.02318 0.02322 0.02334 0.02506 Eigenvalues --- 0.02541 0.02551 0.02971 0.03214 0.04049 Eigenvalues --- 0.04939 0.04985 0.05189 0.05552 0.05672 Eigenvalues --- 0.05754 0.05865 0.05972 0.06355 0.06581 Eigenvalues --- 0.07728 0.08238 0.08532 0.09296 0.12296 Eigenvalues --- 0.15057 0.15319 0.15549 0.15888 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16037 0.16068 0.16120 0.16753 0.17360 Eigenvalues --- 0.17888 0.19719 0.20429 0.21988 0.22091 Eigenvalues --- 0.22598 0.23034 0.23175 0.23926 0.24074 Eigenvalues --- 0.24243 0.24600 0.24751 0.25005 0.25055 Eigenvalues --- 0.25208 0.25890 0.26762 0.27233 0.27979 Eigenvalues --- 0.28917 0.29494 0.30092 0.30709 0.31850 Eigenvalues --- 0.33320 0.34188 0.34246 0.34914 0.34978 Eigenvalues --- 0.35068 0.35135 0.35391 0.35681 0.35808 Eigenvalues --- 0.35940 0.35950 0.35985 0.36049 0.36079 Eigenvalues --- 0.36172 0.36395 0.36560 0.36678 0.36956 Eigenvalues --- 0.37406 0.41543 0.42488 0.43044 0.43380 Eigenvalues --- 0.43741 0.44684 0.46028 0.46440 0.47056 Eigenvalues --- 0.47269 0.47542 0.48160 0.48375 0.48387 Eigenvalues --- 0.48701 0.50014 0.50599 0.51208 0.53063 Eigenvalues --- 0.53506 0.53983 0.56170 0.57300 0.61096 Eigenvalues --- 0.64535 0.66200 1.28179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.38410429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13663653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89049 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95411 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 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2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 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0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.972583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568468 2.601307 2 9 0 -3.556832 -0.948606 1.732532 3 9 0 -6.924170 -0.956236 -1.508422 4 8 0 -0.782457 0.317845 -1.213068 5 7 0 -2.185497 1.986135 0.811750 6 7 0 1.563806 -1.043266 0.235939 7 7 0 -1.977139 2.728113 -0.296823 8 7 0 -3.799969 3.456475 0.806278 9 7 0 8.661230 0.770523 -1.745179 10 6 0 -1.503143 -0.183683 -0.114879 11 6 0 -0.863794 -1.545513 0.272748 12 6 0 -1.377428 0.813519 1.056454 13 6 0 -2.968396 -0.395097 -0.486705 14 6 0 -0.773892 -2.473156 -0.935615 15 6 0 0.492086 -1.363920 0.888214 16 6 0 -3.929417 -0.769879 0.444916 17 6 0 -3.407401 -0.218036 -1.795942 18 6 0 2.656642 -0.934466 1.064381 19 6 0 -5.260751 -0.964992 0.137158 20 6 0 -4.734533 -0.403565 -2.158099 21 6 0 -3.281049 2.423682 1.445375 22 6 0 2.397082 -1.182609 2.384960 23 6 0 -5.637962 -0.774186 -1.179988 24 6 0 3.953435 -0.572928 0.482738 25 6 0 -2.970350 3.596936 -0.251995 26 6 0 5.120811 -0.537467 1.252828 27 6 0 4.031209 -0.254567 -0.876949 28 6 0 6.331908 -0.191599 0.686061 29 6 0 5.237704 0.091961 -1.455159 30 6 0 6.396798 0.125724 -0.674837 31 6 0 7.646026 0.481632 -1.265308 32 1 0 -1.518444 -1.986324 1.025296 33 1 0 -0.334401 1.113623 1.139808 34 1 0 -1.701157 0.378236 1.996730 35 1 0 -0.098831 -2.050077 -1.675068 36 1 0 -1.754772 -2.608278 -1.388259 37 1 0 -0.394656 -3.447297 -0.632323 38 1 0 -1.022482 1.254999 -1.303311 39 1 0 -2.679149 0.066349 -2.540517 40 1 0 -5.972091 -1.251187 0.896144 41 1 0 -5.068067 -0.265334 -3.175526 42 1 0 -3.649182 1.970932 2.350743 43 1 0 3.071656 -1.160846 3.223313 44 1 0 -3.091729 4.355829 -1.006543 45 1 0 5.088294 -0.787064 2.303796 46 1 0 3.129355 -0.282375 -1.469826 47 1 0 7.228783 -0.167924 1.287703 48 1 0 5.289292 0.337249 -2.506047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521018 4.240001 6.279423 0.000000 5 N 4.941995 3.367655 6.041173 2.975164 0.000000 6 N 2.557707 5.335699 8.665800 3.075255 4.854493 7 N 5.853865 4.486866 6.286137 2.841859 1.350139 8 N 7.008957 4.507970 5.881368 4.799388 2.183677 9 N 9.329281 12.819162 15.682552 9.469492 11.210133 10 C 3.787841 2.866299 5.650339 1.406036 2.456087 11 C 2.830144 3.120853 6.344129 2.384610 3.809194 12 C 3.544506 2.883048 6.362152 2.398002 1.444952 13 C 4.969821 2.361704 4.123946 2.411268 2.822975 14 C 3.954006 4.145843 6.360430 2.804771 4.993115 15 C 1.743645 4.156813 7.804545 2.977949 4.289309 16 C 5.209070 1.352301 3.580335 3.719598 3.281987 17 C 6.196673 3.606410 3.604895 2.741759 3.626497 18 C 2.533756 6.249311 9.920270 4.310738 5.660393 19 C 6.519258 2.334273 2.339866 4.850144 4.315254 20 C 7.350515 4.101348 2.349901 4.127035 4.585657 21 C 5.786144 3.395709 5.781098 4.212461 1.339089 22 C 1.710648 5.994123 10.104227 5.030570 5.789297 23 C 7.460995 3.583894 1.339904 4.976902 4.848289 24 C 3.971890 7.622809 11.064987 5.108611 6.659095 25 C 6.973072 4.994423 6.159763 4.057459 2.083801 26 C 4.693867 8.700612 12.364523 6.454516 7.742433 27 C 4.962485 8.054158 10.995973 4.859220 6.820549 28 C 6.064792 9.972730 13.458233 7.381086 8.792299 29 C 6.276920 9.412120 12.207077 6.029260 7.989411 30 C 6.749111 10.296813 13.390806 7.201966 8.906563 31 C 8.172086 11.684890 14.642990 8.430236 10.160539 32 H 2.789244 2.394174 6.058274 3.295625 4.033732 33 H 3.239426 3.871456 7.397466 2.523894 2.072549 34 H 3.183865 2.296484 6.430146 3.339230 2.055263 35 H 4.385286 4.978227 6.914442 2.507557 5.179715 36 H 4.821287 3.967527 5.428292 3.088411 5.112162 37 H 3.909516 4.672832 7.043258 3.829354 5.900394 38 H 5.132314 4.527156 6.305676 0.971603 2.522032 39 H 6.390085 4.478773 4.486769 2.328693 3.894478 40 H 6.937037 2.573826 2.602958 5.817468 4.982537 41 H 8.298030 5.180707 2.588764 4.749504 5.410794 42 H 5.647623 2.985702 5.846967 4.863287 2.123936 43 H 2.442976 6.797376 11.061090 6.059883 6.584587 44 H 7.926630 5.987978 6.569438 4.656254 3.121361 45 H 4.423414 8.665485 12.604004 6.932162 7.926214 46 H 4.890307 7.443390 10.076157 3.965913 6.212840 47 H 6.762501 10.822977 14.448039 8.406533 9.669290 48 H 7.097242 9.893072 12.322216 6.207923 8.342606 6 7 8 9 10 6 N 0.000000 7 N 5.200521 0.000000 8 N 7.024459 2.251677 0.000000 9 N 7.588681 10.913514 13.000220 0.000000 10 C 3.204392 2.955729 4.401669 10.338417 0.000000 11 C 2.479283 4.452844 5.824574 10.008103 1.553577 12 C 3.573759 2.420058 3.593954 10.422363 1.543450 13 C 4.634996 3.282238 4.147039 11.755450 1.526406 14 C 2.980261 5.376715 6.881269 10.009914 2.539114 15 C 1.294938 4.924035 6.454816 8.844519 2.525885 16 C 5.503990 4.074005 4.243750 12.872208 2.558086 17 C 5.433456 3.601777 4.519700 12.109157 2.540345 18 C 1.375662 6.061294 7.812477 6.845121 4.388410 19 C 6.825721 4.960793 4.704357 14.155450 3.846243 20 C 6.768286 4.568914 4.955890 13.453455 3.829487 21 C 6.079069 2.197296 1.320752 12.471190 3.520468 22 C 2.309125 6.451318 7.900428 7.753213 4.739072 23 C 7.344570 5.142733 5.022147 14.393486 4.310438 24 C 2.447949 6.832005 8.743914 5.378830 5.502990 25 C 6.506006 1.320352 1.352013 12.062829 4.057657 26 C 3.733924 7.965320 9.784237 4.820108 6.772928 27 C 2.819334 6.732992 8.827935 4.820967 5.587024 28 C 4.864437 8.861775 10.769300 3.501764 7.875887 29 C 4.200724 7.768204 9.905230 3.502155 6.878324 30 C 5.055083 8.777137 10.828742 2.586320 7.925803 31 C 6.447671 9.929247 12.006329 1.159471 9.245184 32 H 3.318539 4.917755 5.905708 10.904196 2.133013 33 H 3.012032 2.714604 4.196470 9.453160 2.150164 34 H 3.972535 3.295220 3.911233 11.024283 2.194050 35 H 2.725798 5.315891 7.083615 9.203226 2.808862 36 H 4.012510 5.451399 6.766096 10.956130 2.750177 37 H 3.220065 6.383769 7.831207 10.051742 3.485351 38 H 3.786844 2.023476 4.124475 9.705886 1.926969 39 H 5.190628 3.551333 4.893897 11.390023 2.707254 40 H 7.567618 5.763475 5.185391 15.006598 4.704597 41 H 7.498333 5.177015 5.595953 13.842416 4.699245 42 H 6.382243 3.221592 2.148243 13.029344 3.914990 43 H 3.348408 7.280500 8.624438 7.723952 5.746926 44 H 7.236573 2.096538 2.144005 12.309836 4.891405 45 H 4.094349 8.309033 9.962499 5.620155 7.047063 46 H 2.437116 6.042786 8.196046 5.637912 4.827593 47 H 5.827899 9.779916 11.619010 3.482953 8.843869 48 H 4.827375 7.962281 10.164434 3.483764 7.219850 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515864 2.524535 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847591 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842442 4.483201 17 C 3.537176 3.649803 1.392184 3.572268 4.870703 18 C 3.659717 4.396503 5.859850 4.258652 2.213768 19 C 4.437187 4.369028 2.443129 4.853587 5.815357 20 C 4.711229 4.804664 2.431639 4.632964 6.125345 21 C 4.792982 2.523421 3.431647 5.994495 5.375212 22 C 3.902108 4.471731 6.136366 4.769361 2.429430 23 C 5.049561 5.067014 2.784050 5.158042 6.496364 24 C 4.918913 5.538003 6.991651 5.288687 3.573655 25 C 5.581909 3.463647 3.998928 6.491362 6.156186 26 C 6.147537 6.640093 8.275356 6.579035 4.716043 27 C 5.191281 5.842278 7.011883 5.292880 4.107537 28 C 7.333624 7.783400 9.376164 7.637260 5.959759 29 C 6.549447 7.112581 8.277391 6.556602 5.489251 30 C 7.510468 7.994312 9.381551 7.631577 6.287113 31 C 8.882114 9.323274 10.678990 8.929417 7.695620 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623852 34 H 2.715529 1.085537 2.893336 4.193913 3.012346 35 H 2.152612 4.158871 3.519313 1.086965 2.718531 36 H 2.163852 4.222287 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426805 2.678851 3.754482 3.735697 39 H 3.715921 3.897556 2.124791 3.557359 4.884527 40 H 5.154605 5.039806 3.415750 5.645337 6.465165 41 H 5.586176 5.717901 3.413973 5.322746 6.973965 42 H 4.943869 2.859310 3.756685 6.230359 5.514557 43 H 4.933717 5.328014 7.129714 5.814385 3.485412 44 H 6.436312 4.443281 4.780872 7.211965 7.010661 45 H 6.334646 6.776672 8.535267 6.906657 4.843734 46 H 4.536222 5.281493 6.177523 4.507797 3.699362 47 H 8.271498 8.665078 10.352902 8.619748 6.853691 48 H 7.009062 7.573863 8.532495 6.864899 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742947 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749196 1.388113 8.080575 2.420807 0.000000 21 C 3.408831 4.183392 6.832166 4.136878 4.805305 22 C 6.630137 7.218197 1.368531 7.983883 8.491538 23 C 2.357850 2.379938 8.594378 1.383318 1.382116 24 C 7.885403 7.713640 1.466522 9.228996 9.082042 25 C 4.524884 4.138695 7.343670 5.119430 4.769652 26 C 9.089190 9.062419 2.503048 10.450088 10.429773 27 C 8.086065 7.495252 2.473956 9.374095 8.860123 28 C 10.280436 10.050631 3.768628 11.631388 11.428049 29 C 9.401551 8.657371 3.750135 10.670997 10.009254 30 C 10.425290 9.874075 4.258831 11.736586 11.242185 31 C 11.767839 11.088253 5.685660 13.063098 12.444231 32 H 2.762132 3.828105 4.305726 3.979545 4.793992 33 H 4.117597 4.453681 3.625837 5.440118 5.704315 34 H 2.948125 4.201330 4.645737 4.234735 5.203382 35 H 4.561428 3.783863 4.042499 5.577364 4.943081 36 H 3.386639 2.934390 5.317675 4.161632 3.785814 37 H 4.563283 4.567141 4.301575 5.516596 5.516052 38 H 3.950532 2.846113 4.892409 4.996623 4.154614 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636183 1.078875 3.402707 41 H 3.828666 2.159467 8.837176 3.391242 1.079588 42 H 3.350039 4.695215 7.061125 4.014569 5.210171 43 H 7.542371 8.249847 2.210084 8.887728 9.511553 44 H 5.392711 4.652208 8.082062 5.858655 5.164950 45 H 9.207326 9.450316 2.733278 10.574910 10.795531 46 H 7.330086 6.545202 2.659113 8.569845 7.894880 47 H 11.206162 11.074285 4.641328 12.567718 12.451908 48 H 9.742613 8.743287 4.614765 10.953802 10.057184 21 22 23 24 25 21 C 0.000000 22 C 6.791857 0.000000 23 C 4.761715 8.799863 0.000000 24 C 7.889492 2.532270 9.736532 0.000000 25 C 2.086654 7.655514 5.204232 8.115811 0.000000 26 C 8.910484 3.019376 11.032943 1.398951 9.210031 27 C 8.126212 3.764530 9.687864 1.398626 8.015390 28 C 9.991256 4.399001 12.128452 2.417414 10.087862 29 C 9.296191 4.943700 10.913571 2.418030 9.005809 30 C 10.170380 5.203059 12.078926 2.792511 9.998578 31 C 11.424549 6.606479 13.343489 4.219359 11.110326 32 H 4.767745 4.222083 4.827317 5.677456 5.908663 33 H 3.239191 3.779429 6.088763 4.654216 3.879715 34 H 2.642707 4.402558 5.188261 5.930538 4.126457 35 H 6.314918 4.844162 5.705696 4.822754 6.493036 36 H 5.973242 5.788576 4.299585 6.342468 6.424438 37 H 6.864145 4.693252 5.910814 5.330221 7.509998 38 H 3.744625 5.589158 5.043358 5.593838 3.222441 39 H 4.669757 7.182502 3.363348 7.317098 4.217484 40 H 4.587813 8.500843 2.156269 9.957259 5.816612 41 H 5.637106 9.353547 2.136792 9.739867 5.278691 42 H 1.077124 6.819333 4.894588 8.231674 3.143080 43 H 7.507779 1.076271 9.767088 2.938355 8.439199 44 H 3.127448 8.503154 5.729785 8.726107 1.077030 45 H 9.005091 2.721335 11.277831 2.156388 9.523301 46 H 7.544164 4.025670 8.785882 2.139168 7.330659 47 H 10.825795 5.057558 13.115265 3.397043 10.980307 48 H 9.665282 5.881904 11.063390 3.397907 9.161222 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426849 32 H 6.799313 6.116876 8.060034 7.491158 8.366734 33 H 5.700720 4.999781 6.808022 6.231051 7.041158 34 H 6.923232 6.443485 8.159209 7.755338 8.530996 35 H 6.172943 4.573629 7.098118 5.754589 6.922988 36 H 7.650964 6.267294 8.691234 7.496031 8.627388 37 H 6.514698 5.462751 7.588437 6.702752 7.674121 38 H 6.891068 5.291537 7.754824 6.369116 7.530999 39 H 8.694449 6.920936 9.574785 7.990946 9.265911 40 H 11.121560 10.207994 12.351327 11.532223 12.544054 41 H 11.112948 9.385116 12.036475 10.454484 11.740932 42 H 9.187506 8.623182 10.347457 9.848460 10.652729 43 H 2.910404 4.307462 4.243387 5.305599 5.282746 44 H 9.823183 8.485800 10.599479 9.368099 10.394035 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358899 3.320353 0.000000 34 H 9.900576 2.562852 1.772888 0.000000 35 H 8.158447 3.051447 4.241228 4.684682 0.000000 36 H 9.896346 2.503583 4.718170 4.514453 1.770872 37 H 8.971606 2.478920 4.893473 4.822195 1.768347 38 H 8.703020 4.021760 2.542100 3.481319 3.451791 39 H 10.411909 4.275011 4.487696 4.651919 3.447652 40 H 13.897037 4.515759 6.118436 4.701829 6.461001 41 H 12.878472 5.762685 6.552192 6.205038 5.489079 42 H 11.953057 4.685801 3.631683 2.541026 6.706762 43 H 6.615913 5.155745 4.595152 5.162655 5.902275 44 H 11.418220 6.842989 4.766716 5.174417 7.102112 45 H 4.570567 6.835332 5.862857 6.895567 6.658290 46 H 4.585396 5.543564 4.555942 5.982245 3.686201 47 H 2.667186 8.938088 7.672417 8.974677 8.124927 48 H 2.667297 8.013404 6.746920 8.315230 5.951615 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055454 4.604978 2.384977 0.000000 40 H 4.984574 6.186024 5.968015 4.938624 0.000000 41 H 4.434144 6.199479 4.709922 2.494029 4.285751 42 H 6.207906 6.989123 4.556778 5.337867 4.230109 43 H 6.830524 5.666489 6.564189 8.234045 9.338802 44 H 7.101545 8.264564 3.739653 4.574159 6.584476 45 H 7.985965 6.764641 7.383956 9.193957 11.159257 46 H 5.410284 4.810072 4.430462 5.916646 9.453715 47 H 9.686091 8.518076 8.764783 10.624372 13.251032 48 H 7.716503 7.081024 6.490557 7.973119 11.870838 41 42 43 44 45 41 H 0.000000 42 H 6.128113 0.000000 43 H 10.392409 7.465860 0.000000 44 H 5.474079 4.155702 9.290462 0.000000 45 H 11.551919 9.162545 2.247678 10.213739 0.000000 46 H 8.373018 8.100784 4.774997 7.773639 4.281633 47 H 13.082141 11.137095 4.691928 11.499603 2.448974 48 H 10.396451 10.303089 6.323587 9.414830 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7664036407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7265841363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2617 2136. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003347 -0.000002142 2 9 0.000000286 -0.000003446 -0.000000936 3 9 0.000000166 -0.000000134 -0.000000590 4 8 -0.000000226 0.000001308 0.000000591 5 7 -0.000000643 -0.000001853 0.000002774 6 7 0.000000374 0.000000283 -0.000001357 7 7 -0.000000874 -0.000000173 0.000004095 8 7 -0.000000890 -0.000002030 0.000005204 9 7 -0.000000380 0.000005124 0.000000436 10 6 0.000000169 -0.000000425 -0.000000063 11 6 0.000000395 -0.000000398 -0.000001693 12 6 -0.000000076 -0.000001685 0.000001509 13 6 -0.000000047 -0.000000259 -0.000000338 14 6 0.000000722 0.000000900 -0.000003238 15 6 0.000000584 -0.000001048 -0.000001756 16 6 0.000000176 -0.000001919 -0.000000375 17 6 -0.000000049 0.000001384 0.000000204 18 6 0.000000194 -0.000000704 -0.000001343 19 6 0.000000405 -0.000001826 -0.000000681 20 6 -0.000000119 0.000001407 -0.000000017 21 6 -0.000000529 -0.000003192 0.000003706 22 6 0.000000554 -0.000002493 -0.000001596 23 6 0.000000102 -0.000000149 -0.000000637 24 6 0.000000261 0.000000575 -0.000000923 25 6 -0.000001461 -0.000000757 0.000005194 26 6 0.000000335 -0.000000054 -0.000001033 27 6 0.000000009 0.000002491 -0.000000790 28 6 0.000000043 0.000001057 -0.000000572 29 6 -0.000000129 0.000003575 -0.000000025 30 6 -0.000000067 0.000002998 -0.000000378 31 6 -0.000000502 0.000003997 0.000000365 32 1 0.000000760 -0.000001884 -0.000002466 33 1 -0.000000301 -0.000001652 0.000001786 34 1 -0.000000070 -0.000003368 0.000000641 35 1 0.000000486 0.000002235 -0.000002657 36 1 0.000000694 0.000001340 -0.000003242 37 1 0.000000992 0.000000745 -0.000004520 38 1 -0.000000587 0.000001440 0.000001935 39 1 -0.000000233 0.000002603 0.000000452 40 1 0.000000424 -0.000003109 -0.000001081 41 1 -0.000000230 0.000002707 0.000000170 42 1 -0.000000537 -0.000004323 0.000003090 43 1 0.000000608 -0.000003359 -0.000001678 44 1 -0.000001444 0.000000382 0.000006273 45 1 0.000000404 -0.000001500 -0.000001323 46 1 -0.000000054 0.000002948 -0.000000462 47 1 0.000000112 0.000000547 -0.000000667 48 1 -0.000000346 0.000005042 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000066 Search for a local minimum. Step number 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 19 20 99 DE= 5.78D-11 DEPred=-3.97D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00126 0.00241 0.00342 0.00353 0.00638 Eigenvalues --- 0.00802 0.00990 0.01383 0.01531 0.01591 Eigenvalues --- 0.01732 0.01871 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02196 0.02225 0.02237 Eigenvalues --- 0.02238 0.02246 0.02259 0.02285 0.02295 Eigenvalues --- 0.02304 0.02317 0.02322 0.02334 0.02502 Eigenvalues --- 0.02540 0.02553 0.02961 0.03221 0.04066 Eigenvalues --- 0.04941 0.04986 0.05198 0.05538 0.05673 Eigenvalues --- 0.05755 0.05847 0.05968 0.06311 0.06579 Eigenvalues --- 0.07732 0.08239 0.08522 0.09324 0.12273 Eigenvalues --- 0.15128 0.15315 0.15549 0.15874 0.15996 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16036 0.16068 0.16123 0.16720 0.17374 Eigenvalues --- 0.17945 0.19774 0.20474 0.21959 0.22087 Eigenvalues --- 0.22608 0.23124 0.23154 0.24018 0.24050 Eigenvalues --- 0.24224 0.24607 0.24750 0.25008 0.25055 Eigenvalues --- 0.25213 0.25885 0.26752 0.27288 0.28025 Eigenvalues --- 0.28974 0.29470 0.30102 0.30674 0.31972 Eigenvalues --- 0.33319 0.34193 0.34271 0.34848 0.34978 Eigenvalues --- 0.35070 0.35110 0.35395 0.35647 0.35809 Eigenvalues --- 0.35940 0.35943 0.35975 0.36049 0.36077 Eigenvalues --- 0.36167 0.36395 0.36559 0.36660 0.36935 Eigenvalues --- 0.37388 0.41569 0.42526 0.43051 0.43332 Eigenvalues --- 0.43697 0.44718 0.46106 0.46442 0.47045 Eigenvalues --- 0.47276 0.47556 0.48162 0.48370 0.48394 Eigenvalues --- 0.48688 0.50003 0.50535 0.51119 0.53083 Eigenvalues --- 0.53516 0.53982 0.56145 0.57287 0.61214 Eigenvalues --- 0.64646 0.66217 1.28165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.30044815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55020 0.44980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 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3.13803 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00846 -0.00000 -0.00001 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 -0.00001 -0.00000 -0.00001 -3.13291 D105 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D114 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000035 0.000004 NO Predicted change in Energy=-2.670674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568461 2.601298 2 9 0 -3.556835 -0.948621 1.732525 3 9 0 -6.924170 -0.956233 -1.508432 4 8 0 -0.782461 0.317858 -1.213066 5 7 0 -2.185509 1.986130 0.811764 6 7 0 1.563809 -1.043262 0.235931 7 7 0 -1.977161 2.728111 -0.296808 8 7 0 -3.799973 3.456477 0.806319 9 7 0 8.661245 0.770491 -1.745180 10 6 0 -1.503145 -0.183680 -0.114881 11 6 0 -0.863791 -1.545509 0.272738 12 6 0 -1.377435 0.813515 1.056460 13 6 0 -2.968398 -0.395096 -0.486709 14 6 0 -0.773887 -2.473145 -0.935631 15 6 0 0.492089 -1.363915 0.888205 16 6 0 -3.929419 -0.769886 0.444909 17 6 0 -3.407403 -0.218025 -1.795944 18 6 0 2.656644 -0.934460 1.064375 19 6 0 -5.260753 -0.964997 0.137149 20 6 0 -4.734534 -0.403554 -2.158103 21 6 0 -3.281050 2.423679 1.445405 22 6 0 2.397081 -1.182600 2.384954 23 6 0 -5.637963 -0.774183 -1.179996 24 6 0 3.953439 -0.572927 0.482734 25 6 0 -2.970368 3.596938 -0.251965 26 6 0 5.120803 -0.537408 1.252839 27 6 0 4.031229 -0.254630 -0.876968 28 6 0 6.331903 -0.191549 0.686074 29 6 0 5.237726 0.091889 -1.455176 30 6 0 6.396808 0.125708 -0.674839 31 6 0 7.646039 0.481607 -1.265309 32 1 0 -1.518439 -1.986327 1.025283 33 1 0 -0.334409 1.113622 1.139820 34 1 0 -1.701165 0.378221 1.996731 35 1 0 -0.098827 -2.050059 -1.675081 36 1 0 -1.754766 -2.608266 -1.388275 37 1 0 -0.394647 -3.447287 -0.632345 38 1 0 -1.022493 1.255010 -1.303305 39 1 0 -2.679151 0.066366 -2.540516 40 1 0 -5.972093 -1.251199 0.896132 41 1 0 -5.068068 -0.265316 -3.175530 42 1 0 -3.649174 1.970928 2.350777 43 1 0 3.071653 -1.160839 3.223308 44 1 0 -3.091754 4.355833 -1.006509 45 1 0 5.088274 -0.786950 2.303820 46 1 0 3.129383 -0.282481 -1.469857 47 1 0 7.228768 -0.167828 1.287729 48 1 0 5.289326 0.337125 -2.506075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941984 3.367655 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665805 3.075259 4.854501 7 N 5.853857 4.486860 6.286121 2.841858 1.350139 8 N 7.008943 4.507978 5.881385 4.799398 2.183677 9 N 9.329282 12.819176 15.682563 9.469509 11.210165 10 C 3.787835 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145845 6.360434 2.804771 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289309 16 C 5.209068 1.352301 3.580335 3.719599 3.281985 17 C 6.196670 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249316 9.920273 4.310740 5.660397 19 C 6.519257 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585655 21 C 5.786129 3.395718 5.781114 4.212469 1.339089 22 C 1.710648 5.994125 10.104228 5.030567 5.789292 23 C 7.460994 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622817 11.064992 5.108618 6.659107 25 C 6.973062 4.994421 6.159758 4.057464 2.083800 26 C 4.693867 8.700610 12.364523 6.454510 7.742415 27 C 4.962487 8.054178 10.995988 4.859250 6.820604 28 C 6.064791 9.972731 13.458235 7.381084 8.792292 29 C 6.276921 9.412142 12.207093 6.029289 7.989467 30 C 6.749111 10.296825 13.390815 7.201980 8.906588 31 C 8.172086 11.684903 14.643002 8.430252 10.160569 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239412 3.871456 7.397465 2.523898 2.072550 34 H 3.183857 2.296481 6.430141 3.339230 2.055263 35 H 4.385289 4.978229 6.914444 2.507558 5.179716 36 H 4.821289 3.967527 5.428295 3.088411 5.112161 37 H 3.909523 4.672833 7.043263 3.829354 5.900394 38 H 5.132310 4.527156 6.305670 0.971603 2.522034 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937038 2.573825 2.602957 5.817468 4.982533 41 H 8.298028 5.180707 2.588764 4.749503 5.410792 42 H 5.647607 2.985720 5.846996 4.863297 2.123937 43 H 2.442976 6.797377 11.061090 6.059880 6.584581 44 H 7.926620 5.987974 6.569428 4.656258 3.121360 45 H 4.423412 8.665474 12.603998 6.932144 7.926167 46 H 4.890310 7.443421 10.076178 3.965965 6.212927 47 H 6.762500 10.822972 14.448037 8.406524 9.669265 48 H 7.097243 9.893101 12.322239 6.207966 8.342687 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588682 10.913558 13.000255 0.000000 10 C 3.204397 2.955725 4.401678 10.338431 0.000000 11 C 2.479284 4.452842 5.824580 10.008104 1.553577 12 C 3.573766 2.420059 3.593955 10.422386 1.543450 13 C 4.635000 3.282229 4.147053 11.755464 1.526407 14 C 2.980259 5.376711 6.881279 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073995 4.243762 12.872221 2.558087 17 C 5.433459 3.601766 4.519718 12.109170 2.540344 18 C 1.375662 6.061303 7.812479 6.845121 4.388412 19 C 6.825725 4.960780 4.704371 14.155462 3.846244 20 C 6.768290 4.568900 4.955910 13.453467 3.829488 21 C 6.079075 2.197296 1.320752 12.471217 3.520476 22 C 2.309125 6.451318 7.900418 7.753214 4.739070 23 C 7.344574 5.142718 5.022165 14.393498 4.310439 24 C 2.447950 6.832024 8.743923 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062873 4.057659 26 C 3.733926 7.965307 9.784209 4.820108 6.772922 27 C 2.819334 6.733059 8.827995 4.820966 5.587048 28 C 4.864439 8.861773 10.769284 3.501764 7.875886 29 C 4.200723 7.768274 9.905293 3.502154 6.878349 30 C 5.055084 8.777173 10.828767 2.586319 7.925815 31 C 6.447671 9.929288 12.006360 1.159471 9.245197 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012041 2.714611 4.196466 9.453188 2.150165 34 H 3.972542 3.295220 3.911232 11.024306 2.194048 35 H 2.725797 5.315890 7.083627 9.203221 2.808862 36 H 4.012509 5.451393 6.766109 10.956125 2.750176 37 H 3.220061 6.383766 7.831216 10.051728 3.485350 38 H 3.786853 2.023476 4.124484 9.705915 1.926969 39 H 5.190630 3.551324 4.893915 11.390036 2.707253 40 H 7.567623 5.763462 5.185402 15.006610 4.704598 41 H 7.498336 5.177001 5.595974 13.842428 4.699245 42 H 6.382249 3.221592 2.148243 13.029364 3.915002 43 H 3.348409 7.280499 8.624424 7.723953 5.746923 44 H 7.236584 2.096538 2.144005 12.309887 4.891406 45 H 4.094352 8.308989 9.962436 5.620155 7.047046 46 H 2.437113 6.042889 8.196143 5.637911 4.827633 47 H 5.827901 9.779896 11.618971 3.482954 8.843861 48 H 4.827374 7.962381 10.164530 3.483763 7.219884 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483204 17 C 3.537176 3.649802 1.392184 3.572270 4.870704 18 C 3.659718 4.396507 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815360 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431662 5.994504 5.375213 22 C 3.902108 4.471727 6.136365 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538014 6.991657 5.288685 3.573655 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640080 8.275352 6.579046 4.716044 27 C 5.191282 5.842322 7.011904 5.292861 4.107537 28 C 7.333626 7.783395 9.376164 7.637268 5.959760 29 C 6.549448 7.112624 8.277412 6.556585 5.489251 30 C 7.510470 7.994331 9.381562 7.631573 6.287113 31 C 8.882116 9.323297 10.679002 8.929412 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557359 4.884526 40 H 5.154608 5.039805 3.415750 5.645339 6.465169 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943878 2.859310 3.756707 6.230372 5.514558 43 H 4.933716 5.328010 7.129712 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334650 6.776636 8.535254 6.906680 4.843736 46 H 4.536222 5.281562 6.177556 4.507762 3.699362 47 H 8.271501 8.665059 10.352897 8.619762 6.853692 48 H 7.009063 7.573923 8.532525 6.864872 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183409 6.832165 4.136893 4.805323 22 C 6.630137 7.218195 1.368531 7.983884 8.491538 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885409 7.713645 1.466523 9.229002 9.082047 25 C 4.524882 4.138697 7.343676 5.119426 4.769652 26 C 9.089187 9.062416 2.503048 10.450086 10.429771 27 C 8.086085 7.495271 2.473957 9.374112 8.860140 28 C 10.280437 10.050632 3.768628 11.631389 11.428050 29 C 9.401571 8.657391 3.750135 10.671015 10.009273 30 C 10.425301 9.874086 4.258832 11.736596 11.242196 31 C 11.767851 11.088265 5.685660 13.063109 12.444243 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117596 4.453682 3.625842 5.440117 5.704316 34 H 2.948121 4.201326 4.645742 4.234731 5.203378 35 H 4.561430 3.783864 4.042500 5.577366 4.943082 36 H 3.386639 2.934391 5.317675 4.161633 3.785817 37 H 4.563285 4.567142 4.301574 5.516599 5.516055 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695239 7.061122 4.014597 5.210199 43 H 7.542371 8.249846 2.210084 8.887729 9.511552 44 H 5.392707 4.652206 8.082069 5.858647 5.164945 45 H 9.207315 9.450305 2.733278 10.574901 10.795523 46 H 7.330115 6.545232 2.659114 8.569870 7.894906 47 H 11.206158 11.074280 4.641329 12.567715 12.451904 48 H 9.742641 8.743316 4.614765 10.953827 10.057209 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761732 8.799864 0.000000 24 C 7.889499 2.532270 9.736537 0.000000 25 C 2.086654 7.655510 5.204229 8.115827 0.000000 26 C 8.910457 3.019374 11.032942 1.398951 9.210011 27 C 8.126264 3.764532 9.687880 1.398626 8.015458 28 C 9.991239 4.399000 12.128453 2.417414 10.087854 29 C 9.296244 4.943702 10.913589 2.418030 9.005881 30 C 10.170400 5.203059 12.078936 2.792511 9.998612 31 C 11.424574 6.606479 13.343500 4.219359 11.110367 32 H 4.767751 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779422 6.088763 4.654229 3.879717 34 H 2.642705 4.402556 5.188256 5.930549 4.126456 35 H 6.314927 4.844164 5.705698 4.822753 6.493041 36 H 5.973254 5.788577 4.299588 6.342467 6.424441 37 H 6.864153 4.693255 5.910817 5.330216 7.510001 38 H 3.744632 5.589158 5.043351 5.593853 3.222446 39 H 4.669773 7.182500 3.363347 7.317102 4.217489 40 H 4.587826 8.500845 2.156269 9.957265 5.816607 41 H 5.637124 9.353546 2.136792 9.739871 5.278691 42 H 1.077124 6.819318 4.894617 8.231676 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439193 44 H 3.127449 8.503151 5.729777 8.726125 1.077030 45 H 9.005032 2.721331 11.277824 2.156388 9.523246 46 H 7.544250 4.025674 8.785906 2.139168 7.330765 47 H 10.825758 5.057556 13.115262 3.397043 10.980278 48 H 9.665363 5.881906 11.063414 3.397907 9.161328 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491156 8.366734 33 H 5.700703 4.999834 6.808016 6.231102 7.041182 34 H 6.923222 6.443523 8.159207 7.755377 8.531015 35 H 6.172955 4.573610 7.098127 5.754572 6.922985 36 H 7.650974 6.267278 8.691241 7.496017 8.627385 37 H 6.514715 5.462717 7.588448 6.702719 7.674110 38 H 6.891061 5.291586 7.754825 6.369165 7.531024 39 H 8.694445 6.920955 9.574785 7.990967 9.265921 40 H 11.121560 10.208010 12.351328 11.532241 12.544064 41 H 11.112946 9.385131 12.036476 10.454501 11.740942 42 H 9.187476 8.623226 10.347436 9.848505 10.652743 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823165 8.485873 10.599474 9.368179 10.394074 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358926 3.320350 0.000000 34 H 9.900597 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718171 4.514449 1.770872 37 H 8.971593 2.478920 4.893473 4.822192 1.768347 38 H 8.703048 4.021760 2.542107 3.481320 3.451791 39 H 10.411922 4.275012 4.487698 4.651916 3.447651 40 H 13.897049 4.515764 6.118435 4.701824 6.461003 41 H 12.878484 5.762688 6.552193 6.205034 5.489080 42 H 11.953074 4.685811 3.631674 2.541023 6.706775 43 H 6.615914 5.155743 4.595144 5.162654 5.902277 44 H 11.418267 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835336 5.862812 6.895536 6.658313 46 H 4.585395 5.543561 4.556026 5.982304 3.686162 47 H 2.667186 8.938090 7.672395 8.974663 8.124943 48 H 2.667297 8.013401 6.746992 8.315283 5.951588 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055455 4.604978 2.384970 0.000000 40 H 4.984575 6.186028 5.968011 4.938623 0.000000 41 H 4.434147 6.199482 4.709914 2.494029 4.285751 42 H 6.207923 6.989135 4.556786 5.337888 4.230136 43 H 6.830525 5.666493 6.564189 8.234042 9.338804 44 H 7.101547 8.264567 3.739657 4.574161 6.584467 45 H 7.985986 6.764680 7.383930 9.193945 11.159249 46 H 5.410254 4.810011 4.430541 5.916677 9.453739 47 H 9.686105 8.518098 8.764772 10.624366 13.251029 48 H 7.716479 7.080974 6.490626 7.973150 11.870861 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392408 7.465841 0.000000 44 H 5.474074 4.155702 9.290458 0.000000 45 H 11.551911 9.162483 2.247668 10.213685 0.000000 46 H 8.373041 8.100860 4.775002 7.773751 4.281633 47 H 13.082138 11.137054 4.691923 11.499575 2.448973 48 H 10.396476 10.303160 6.323591 9.414947 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654827719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256632881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2889 1143. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003346 -0.000001927 2 9 0.000000395 -0.000003474 -0.000000910 3 9 0.000000120 -0.000000143 -0.000000630 4 8 -0.000000248 0.000001401 0.000000647 5 7 -0.000000506 -0.000001780 0.000002915 6 7 0.000000249 0.000000109 -0.000001131 7 7 -0.000000958 -0.000000202 0.000004024 8 7 -0.000001107 -0.000002266 0.000005063 9 7 -0.000000487 0.000005069 0.000000530 10 6 -0.000000021 -0.000000346 0.000000010 11 6 0.000000478 -0.000000642 -0.000001811 12 6 -0.000000180 -0.000001879 0.000001341 13 6 0.000000006 -0.000000289 -0.000000123 14 6 0.000000685 0.000001029 -0.000003148 15 6 0.000000738 -0.000000965 -0.000002017 16 6 0.000000266 -0.000001827 -0.000000650 17 6 -0.000000048 0.000001360 0.000000169 18 6 0.000000227 -0.000000567 -0.000001714 19 6 0.000000337 -0.000001841 -0.000000738 20 6 -0.000000080 0.000001437 -0.000000079 21 6 -0.000000699 -0.000003031 0.000003727 22 6 0.000000610 -0.000002476 -0.000001661 23 6 0.000000115 -0.000000196 -0.000000392 24 6 0.000000135 0.000000585 -0.000000995 25 6 -0.000001116 -0.000000632 0.000005258 26 6 0.000000147 -0.000000120 -0.000001019 27 6 -0.000000031 0.000002455 -0.000000452 28 6 0.000000128 0.000001018 -0.000000488 29 6 -0.000000375 0.000003610 -0.000000189 30 6 -0.000000264 0.000002890 -0.000000180 31 6 0.000000051 0.000004223 0.000000026 32 1 0.000000683 -0.000001864 -0.000002455 33 1 -0.000000317 -0.000001653 0.000001666 34 1 0.000000006 -0.000003244 0.000000782 35 1 0.000000477 0.000002225 -0.000002627 36 1 0.000000684 0.000001320 -0.000003264 37 1 0.000001002 0.000000732 -0.000004515 38 1 -0.000000517 0.000001447 0.000001918 39 1 -0.000000252 0.000002595 0.000000423 40 1 0.000000433 -0.000003097 -0.000001098 41 1 -0.000000209 0.000002704 0.000000158 42 1 -0.000000483 -0.000004348 0.000003124 43 1 0.000000643 -0.000003407 -0.000001588 44 1 -0.000001487 0.000000382 0.000006294 45 1 0.000000417 -0.000001549 -0.000001311 46 1 -0.000000012 0.000002993 -0.000000462 47 1 0.000000168 0.000000514 -0.000000664 48 1 -0.000000311 0.000005087 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001870 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 0.000000048 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 19 20 100 DE= -3.64D-12 DEPred=-2.67D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00087 0.00251 0.00341 0.00423 0.00642 Eigenvalues --- 0.00799 0.00994 0.01380 0.01541 0.01590 Eigenvalues --- 0.01742 0.01872 0.01957 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02194 0.02225 0.02237 Eigenvalues --- 0.02239 0.02246 0.02259 0.02284 0.02294 Eigenvalues --- 0.02306 0.02318 0.02322 0.02334 0.02505 Eigenvalues --- 0.02540 0.02555 0.02974 0.03217 0.04053 Eigenvalues --- 0.04940 0.04987 0.05195 0.05558 0.05673 Eigenvalues --- 0.05756 0.05910 0.05984 0.06355 0.06577 Eigenvalues --- 0.07708 0.08238 0.08567 0.09306 0.12430 Eigenvalues --- 0.15063 0.15315 0.15586 0.15890 0.15997 Eigenvalues --- 0.15998 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16036 0.16069 0.16122 0.16826 0.17361 Eigenvalues --- 0.17914 0.19798 0.20562 0.22013 0.22094 Eigenvalues --- 0.22612 0.23076 0.23177 0.23963 0.24074 Eigenvalues --- 0.24251 0.24608 0.24748 0.24999 0.25062 Eigenvalues --- 0.25211 0.25902 0.26740 0.27236 0.27978 Eigenvalues --- 0.28918 0.29517 0.30086 0.30797 0.31833 Eigenvalues --- 0.33373 0.34213 0.34247 0.34922 0.34978 Eigenvalues --- 0.35074 0.35115 0.35411 0.35628 0.35813 Eigenvalues --- 0.35940 0.35944 0.35978 0.36052 0.36093 Eigenvalues --- 0.36181 0.36400 0.36555 0.36673 0.37004 Eigenvalues --- 0.37508 0.41513 0.42488 0.43057 0.43367 Eigenvalues --- 0.43725 0.44658 0.46064 0.46523 0.47088 Eigenvalues --- 0.47303 0.47543 0.48158 0.48374 0.48390 Eigenvalues --- 0.48712 0.50078 0.50817 0.51238 0.53100 Eigenvalues --- 0.53508 0.54000 0.56189 0.57296 0.61052 Eigenvalues --- 0.64427 0.66413 1.28178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.93504022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56667 0.43333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 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0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 0.00000 1.31352 D8 3.02646 -0.00000 -0.00000 0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 -0.00000 0.00000 -0.00000 -1.01236 D11 1.06292 -0.00000 -0.00001 0.00000 -0.00000 1.06292 D12 3.13055 0.00000 -0.00001 0.00000 -0.00000 3.13055 D13 1.96935 -0.00000 -0.00001 0.00000 -0.00001 1.96934 D14 -2.23856 -0.00000 -0.00001 0.00001 -0.00001 -2.23857 D15 -0.17093 -0.00000 -0.00001 0.00001 -0.00001 -0.17094 D16 -0.02112 0.00000 -0.00000 0.00000 -0.00000 -0.02112 D17 3.12654 -0.00000 0.00000 0.00000 0.00000 3.12654 D18 -3.01571 0.00000 0.00000 -0.00000 0.00000 -3.01571 D19 0.13195 0.00000 0.00000 -0.00000 0.00000 0.13195 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 -0.00000 0.00000 -0.00000 0.00000 -3.13868 D24 -0.00399 -0.00000 -0.00000 0.00000 0.00000 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-2.94932 D43 1.25168 0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 -0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 -0.00000 -0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 0.00000 0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 0.00000 -0.00000 0.00000 -0.00000 -3.03885 D49 0.10290 0.00000 0.00000 -0.00000 -0.00000 0.10290 D50 1.18512 0.00000 -0.00000 0.00000 -0.00000 1.18512 D51 -1.95631 0.00000 0.00000 -0.00000 -0.00000 -1.95631 D52 -0.93621 -0.00000 -0.00000 0.00000 -0.00000 -0.93621 D53 2.20555 -0.00000 0.00000 -0.00000 -0.00000 2.20555 D54 1.12685 0.00000 -0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 0.00000 -0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 0.00000 -0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 -0.00000 -0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 0.00000 -0.00000 -0.00000 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-0.00273 D79 0.00258 0.00000 -0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 -0.00000 0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06198 0.00000 0.00002 0.00000 0.00002 -3.06195 D90 0.07938 0.00000 0.00002 0.00000 0.00002 0.07941 D91 0.08234 0.00000 0.00002 0.00000 0.00003 0.08236 D92 -3.05949 0.00000 0.00002 0.00000 0.00003 -3.05946 D93 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 -0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D105 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14008 D106 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000016 0.000004 NO Predicted change in Energy=-1.183955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568460 2.601304 2 9 0 -3.556837 -0.948617 1.732526 3 9 0 -6.924168 -0.956234 -1.508435 4 8 0 -0.782458 0.317854 -1.213063 5 7 0 -2.185507 1.986132 0.811759 6 7 0 1.563808 -1.043262 0.235936 7 7 0 -1.977155 2.728111 -0.296813 8 7 0 -3.799973 3.456477 0.806303 9 7 0 8.661238 0.770499 -1.745185 10 6 0 -1.503145 -0.183681 -0.114878 11 6 0 -0.863791 -1.545509 0.272745 12 6 0 -1.377435 0.813516 1.056461 13 6 0 -2.968396 -0.395097 -0.486708 14 6 0 -0.773888 -2.473149 -0.935621 15 6 0 0.492089 -1.363915 0.888211 16 6 0 -3.929419 -0.769884 0.444910 17 6 0 -3.407399 -0.218029 -1.795944 18 6 0 2.656644 -0.934460 1.064378 19 6 0 -5.260753 -0.964996 0.137148 20 6 0 -4.734530 -0.403558 -2.158104 21 6 0 -3.281052 2.423681 1.445394 22 6 0 2.397083 -1.182600 2.384958 23 6 0 -5.637961 -0.774184 -1.179998 24 6 0 3.953438 -0.572927 0.482736 25 6 0 -2.970363 3.596936 -0.251976 26 6 0 5.120809 -0.537435 1.252833 27 6 0 4.031220 -0.254602 -0.876960 28 6 0 6.331907 -0.191574 0.686066 29 6 0 5.237716 0.091920 -1.455170 30 6 0 6.396804 0.125712 -0.674841 31 6 0 7.646034 0.481614 -1.265312 32 1 0 -1.518439 -1.986325 1.025292 33 1 0 -0.334409 1.113623 1.139821 34 1 0 -1.701167 0.378226 1.996732 35 1 0 -0.098829 -2.050066 -1.675073 36 1 0 -1.754768 -2.608272 -1.388265 37 1 0 -0.394648 -3.447290 -0.632332 38 1 0 -1.022489 1.255006 -1.303305 39 1 0 -2.679146 0.066360 -2.540516 40 1 0 -5.972094 -1.251196 0.896131 41 1 0 -5.068063 -0.265322 -3.175531 42 1 0 -3.649180 1.970931 2.350765 43 1 0 3.071656 -1.160837 3.223311 44 1 0 -3.091746 4.355830 -1.006522 45 1 0 5.088285 -0.787002 2.303808 46 1 0 3.129370 -0.282432 -1.469843 47 1 0 7.228777 -0.167875 1.287714 48 1 0 5.289310 0.337179 -2.506064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941988 3.367656 6.041169 2.975164 0.000000 6 N 2.557707 5.335705 8.665803 3.075256 4.854499 7 N 5.853859 4.486863 6.286125 2.841857 1.350139 8 N 7.008949 4.507977 5.881380 4.799395 2.183677 9 N 9.329282 12.819173 15.682556 9.469501 11.210157 10 C 3.787838 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544500 2.883049 6.362150 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145843 6.360432 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289309 16 C 5.209072 1.352301 3.580335 3.719599 3.281986 17 C 6.196672 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249318 9.920272 4.310737 5.660398 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350516 4.101348 2.349901 4.127034 4.585654 21 C 5.786136 3.395717 5.781109 4.212466 1.339089 22 C 1.710648 5.994129 10.104230 5.030567 5.789296 23 C 7.460998 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622818 11.064990 5.108614 6.659105 25 C 6.973066 4.994422 6.159758 4.057462 2.083800 26 C 4.693867 8.700616 12.364524 6.454512 7.742428 27 C 4.962486 8.054172 10.995980 4.859236 6.820583 28 C 6.064792 9.972736 13.458234 7.381084 8.792301 29 C 6.276920 9.412135 12.207083 6.029275 7.989446 30 C 6.749111 10.296824 13.390810 7.201973 8.906582 31 C 8.172086 11.684901 14.642995 8.430245 10.160561 32 H 2.789243 2.394177 6.058280 3.295625 4.033731 33 H 3.239415 3.871456 7.397465 2.523898 2.072549 34 H 3.183863 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978227 6.914441 2.507558 5.179716 36 H 4.821288 3.967524 5.428294 3.088413 5.112161 37 H 3.909520 4.672832 7.043262 3.829354 5.900394 38 H 5.132310 4.527157 6.305671 0.971603 2.522033 39 H 6.390081 4.478773 4.486769 2.328692 3.894477 40 H 6.937042 2.573825 2.602957 5.817468 4.982534 41 H 8.298030 5.180707 2.588764 4.749503 5.410791 42 H 5.647615 2.985717 5.846988 4.863294 2.123937 43 H 2.442976 6.797381 11.061093 6.059879 6.584585 44 H 7.926623 5.987976 6.569429 4.656256 3.121360 45 H 4.423414 8.665485 12.604002 6.932151 7.926193 46 H 4.890309 7.443409 10.076166 3.965940 6.212891 47 H 6.762501 10.822980 14.448038 8.406528 9.669283 48 H 7.097243 9.893091 12.322225 6.207946 8.342655 6 7 8 9 10 6 N 0.000000 7 N 5.200528 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588681 10.913544 13.000245 0.000000 10 C 3.204395 2.955726 4.401675 10.338426 0.000000 11 C 2.479283 4.452842 5.824579 10.008103 1.553577 12 C 3.573765 2.420059 3.593955 10.422382 1.543450 13 C 4.634998 3.282232 4.147050 11.755458 1.526406 14 C 2.980259 5.376712 6.881276 10.009908 2.539114 15 C 1.294938 4.924035 6.454819 8.844518 2.525885 16 C 5.503995 4.073998 4.243759 12.872217 2.558087 17 C 5.433456 3.601768 4.519713 12.109161 2.540344 18 C 1.375662 6.061301 7.812480 6.845121 4.388412 19 C 6.825724 4.960784 4.704367 14.155457 3.846243 20 C 6.768288 4.568903 4.955904 13.453458 3.829487 21 C 6.079075 2.197296 1.320752 12.471211 3.520474 22 C 2.309125 6.451318 7.900423 7.753214 4.739071 23 C 7.344573 5.142722 5.022160 14.393491 4.310438 24 C 2.447949 6.832019 8.743922 5.378830 5.502994 25 C 6.506013 1.320352 1.352012 12.062859 4.057658 26 C 3.733924 7.965317 9.784226 4.820109 6.772926 27 C 2.819334 6.733032 8.827971 4.820966 5.587038 28 C 4.864438 8.861779 10.769296 3.501764 7.875888 29 C 4.200723 7.768247 9.905268 3.502154 6.878338 30 C 5.055083 8.777162 10.828760 2.586320 7.925810 31 C 6.447671 9.929275 12.006352 1.159471 9.245192 32 H 3.318539 4.917752 5.905713 10.904195 2.133013 33 H 3.012041 2.714609 4.196467 9.453183 2.150165 34 H 3.972543 3.295220 3.911232 11.024304 2.194048 35 H 2.725797 5.315890 7.083623 9.203221 2.808862 36 H 4.012509 5.451395 6.766105 10.956125 2.750177 37 H 3.220061 6.383767 7.831214 10.051730 3.485350 38 H 3.786849 2.023475 4.124481 9.705904 1.926969 39 H 5.190627 3.551326 4.893909 11.390026 2.707253 40 H 7.567623 5.763466 5.185399 15.006606 4.704597 41 H 7.498334 5.177004 5.595967 13.842418 4.699245 42 H 6.382249 3.221592 2.148243 13.029361 3.914999 43 H 3.348409 7.280500 8.624430 7.723953 5.746924 44 H 7.236580 2.096538 2.144005 12.309869 4.891406 45 H 4.094350 8.309013 9.962468 5.620155 7.047055 46 H 2.437114 6.042844 8.196101 5.637912 4.827615 47 H 5.827900 9.779910 11.618994 3.482954 8.843866 48 H 4.827375 7.962340 10.164490 3.483763 7.219869 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572269 4.870703 18 C 3.659717 4.396508 5.859852 4.258651 2.213767 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711231 4.804663 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431658 5.994501 5.375214 22 C 3.902108 4.471730 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158043 6.496366 24 C 4.918913 5.538013 6.991655 5.288685 3.573655 25 C 5.581910 3.463647 3.998929 6.491365 6.156187 26 C 6.147538 6.640091 8.275355 6.579039 4.716043 27 C 5.191281 5.842306 7.011894 5.292868 4.107536 28 C 7.333625 7.783403 9.376165 7.637262 5.959759 29 C 6.549447 7.112610 8.277402 6.556591 5.489250 30 C 7.510469 7.994328 9.381557 7.631573 6.287113 31 C 8.882115 9.323292 10.678997 8.929412 7.695620 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846585 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715921 3.897555 2.124791 3.557359 4.884525 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973965 42 H 4.943876 2.859311 3.756701 6.230368 5.514560 43 H 4.933716 5.328013 7.129714 5.814386 3.485412 44 H 6.436312 4.443281 4.780872 7.211967 7.010661 45 H 6.334648 6.776657 8.535261 6.906668 4.843735 46 H 4.536222 5.281534 6.177540 4.507777 3.699361 47 H 8.271499 8.665073 10.352900 8.619753 6.853691 48 H 7.009062 7.573901 8.532511 6.864882 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183404 6.832168 4.136889 4.805318 22 C 6.630139 7.218196 1.368531 7.983886 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885408 7.713641 1.466522 9.229001 9.082044 25 C 4.524882 4.138695 7.343675 5.119427 4.769650 26 C 9.089191 9.062416 2.503048 10.450090 10.429771 27 C 8.086077 7.495260 2.473956 9.374104 8.860130 28 C 10.280439 10.050630 3.768628 11.631391 11.428048 29 C 9.401563 8.657379 3.750135 10.671007 10.009261 30 C 10.425297 9.874079 4.258832 11.736592 11.242188 31 C 11.767847 11.088257 5.685660 13.063105 12.444234 32 H 2.762136 3.828108 4.305725 3.979550 4.793997 33 H 4.117596 4.453682 3.625843 5.440117 5.704316 34 H 2.948121 4.201326 4.645746 4.234731 5.203378 35 H 4.561427 3.783862 4.042499 5.577363 4.943080 36 H 3.386637 2.934392 5.317674 4.161631 3.785816 37 H 4.563284 4.567142 4.301572 5.516598 5.516055 38 H 3.950530 2.846107 4.892413 4.996619 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350058 4.695232 7.061127 4.014590 5.210191 43 H 7.542374 8.249846 2.210084 8.887732 9.511553 44 H 5.392708 4.652206 8.082067 5.858649 5.164945 45 H 9.207323 9.450310 2.733278 10.574908 10.795527 46 H 7.330102 6.545215 2.659114 8.569858 7.894891 47 H 11.206163 11.074282 4.641329 12.567719 12.451905 48 H 9.742629 8.743299 4.614765 10.953815 10.057194 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761727 8.799866 0.000000 24 C 7.889500 2.532270 9.736535 0.000000 25 C 2.086654 7.655512 5.204229 8.115823 0.000000 26 C 8.910474 3.019375 11.032943 1.398951 9.210024 27 C 8.126244 3.764531 9.687872 1.398626 8.015430 28 C 9.991252 4.399001 12.128453 2.417414 10.087863 29 C 9.296224 4.943701 10.913579 2.418030 9.005852 30 C 10.170396 5.203059 12.078930 2.792511 9.998601 31 C 11.424568 6.606479 13.343493 4.219359 11.110354 32 H 4.767749 4.222082 4.827322 5.677456 5.908663 33 H 3.239187 3.779425 6.088763 4.654228 3.879717 34 H 2.642705 4.402562 5.188256 5.930551 4.126456 35 H 6.314924 4.844164 5.705695 4.822753 6.493038 36 H 5.973250 5.788576 4.299586 6.342467 6.424441 37 H 6.864151 4.693253 5.910817 5.330215 7.510000 38 H 3.744630 5.589157 5.043352 5.593847 3.222444 39 H 4.669768 7.182499 3.363348 7.317097 4.217486 40 H 4.587823 8.500848 2.156269 9.957265 5.816608 41 H 5.637118 9.353547 2.136792 9.739867 5.278689 42 H 1.077124 6.819327 4.894609 8.231679 3.143079 43 H 7.507772 1.076271 9.767090 2.938355 8.439195 44 H 3.127449 8.503152 5.729778 8.726119 1.077030 45 H 9.005063 2.721333 11.277829 2.156388 9.523275 46 H 7.544214 4.025672 8.785893 2.139168 7.330719 47 H 10.825781 5.057557 13.115264 3.397043 10.980296 48 H 9.665331 5.881905 11.063400 3.397907 9.161284 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491157 8.366734 33 H 5.700716 4.999816 6.808025 6.231086 7.041178 34 H 6.923235 6.443512 8.159216 7.755366 8.531014 35 H 6.172949 4.573618 7.098122 5.754578 6.922985 36 H 7.650968 6.267284 8.691236 7.496022 8.627385 37 H 6.514704 5.462729 7.588439 6.702730 7.674111 38 H 6.891065 5.291565 7.754826 6.369144 7.531014 39 H 8.694444 6.920943 9.574782 7.990953 9.265913 40 H 11.121563 10.208004 12.351331 11.532234 12.544061 41 H 11.112945 9.385121 12.036473 10.454489 11.740934 42 H 9.187495 8.623210 10.347452 9.848490 10.652742 43 H 2.910402 4.307464 4.243386 5.305601 5.282747 44 H 9.823176 8.485842 10.599481 9.368146 10.394061 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358921 3.320349 0.000000 34 H 9.900595 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684682 0.000000 36 H 9.896342 2.503582 4.718171 4.514449 1.770872 37 H 8.971595 2.478920 4.893473 4.822193 1.768347 38 H 8.703037 4.021760 2.542106 3.481320 3.451791 39 H 10.411913 4.275013 4.487698 4.651916 3.447650 40 H 13.897045 4.515765 6.118435 4.701824 6.461001 41 H 12.878474 5.762690 6.552193 6.205034 5.489078 42 H 11.953072 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155744 4.595147 5.162659 5.902276 44 H 11.418251 6.842989 4.766719 5.174416 7.102114 45 H 4.570567 6.835334 5.862837 6.895558 6.658301 46 H 4.585395 5.543562 4.555994 5.982282 3.686179 47 H 2.667186 8.938088 7.672411 8.974678 8.124934 48 H 2.667297 8.013401 6.746967 8.315265 5.951599 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055457 4.604979 2.384971 0.000000 40 H 4.984572 6.186027 5.968012 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207918 6.989132 4.556784 5.337882 4.230129 43 H 6.830524 5.666491 6.564188 8.234041 9.338808 44 H 7.101547 8.264566 3.739655 4.574159 6.584470 45 H 7.985975 6.764659 7.383943 9.193949 11.159257 46 H 5.410267 4.810037 4.430506 5.916659 9.453728 47 H 9.686097 8.518084 8.764779 10.624366 13.251035 48 H 7.716488 7.080993 6.490596 7.973132 11.870850 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392408 7.465852 0.000000 44 H 5.474073 4.155702 9.290459 0.000000 45 H 11.551914 9.162516 2.247673 10.213713 0.000000 46 H 8.373026 8.100829 4.774999 7.773701 4.281633 47 H 13.082138 11.137079 4.691926 11.499593 2.448973 48 H 10.396459 10.303133 6.323589 9.414897 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657269743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7259074850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003253 -0.000002104 2 9 0.000000408 -0.000003481 -0.000000831 3 9 0.000000211 -0.000000136 -0.000000584 4 8 -0.000000237 0.000001352 0.000000633 5 7 -0.000000650 -0.000001789 0.000003115 6 7 0.000000314 0.000000184 -0.000001546 7 7 -0.000000920 -0.000000312 0.000003821 8 7 -0.000001069 -0.000002473 0.000005130 9 7 -0.000000392 0.000005100 0.000000481 10 6 0.000000115 -0.000000302 -0.000000062 11 6 0.000000459 -0.000000605 -0.000001913 12 6 -0.000000190 -0.000001872 0.000001350 13 6 0.000000093 -0.000000259 -0.000000174 14 6 0.000000673 0.000000981 -0.000003181 15 6 0.000000348 -0.000001100 -0.000001657 16 6 0.000000202 -0.000001870 -0.000000531 17 6 -0.000000176 0.000001360 0.000000024 18 6 0.000000395 -0.000000613 -0.000001111 19 6 0.000000264 -0.000001848 -0.000000769 20 6 -0.000000071 0.000001422 0.000000008 21 6 -0.000000699 -0.000002900 0.000003697 22 6 0.000000505 -0.000002520 -0.000001642 23 6 0.000000084 -0.000000166 -0.000000559 24 6 0.000000260 0.000000598 -0.000000896 25 6 -0.000001156 -0.000000434 0.000005357 26 6 0.000000279 -0.000000079 -0.000000991 27 6 -0.000000007 0.000002463 -0.000000615 28 6 0.000000041 0.000001082 -0.000000655 29 6 -0.000000086 0.000003611 -0.000000151 30 6 -0.000000066 0.000002949 -0.000000232 31 6 -0.000000421 0.000004065 0.000000250 32 1 0.000000667 -0.000001872 -0.000002426 33 1 -0.000000274 -0.000001644 0.000001683 34 1 -0.000000000 -0.000003270 0.000000782 35 1 0.000000490 0.000002245 -0.000002644 36 1 0.000000682 0.000001329 -0.000003258 37 1 0.000001003 0.000000731 -0.000004505 38 1 -0.000000543 0.000001438 0.000001941 39 1 -0.000000251 0.000002597 0.000000454 40 1 0.000000431 -0.000003105 -0.000001081 41 1 -0.000000191 0.000002704 0.000000196 42 1 -0.000000435 -0.000004323 0.000003042 43 1 0.000000557 -0.000003403 -0.000001739 44 1 -0.000001478 0.000000385 0.000006269 45 1 0.000000391 -0.000001501 -0.000001359 46 1 -0.000000090 0.000002953 -0.000000520 47 1 0.000000108 0.000000544 -0.000000666 48 1 -0.000000344 0.000005036 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000039 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 19 20 101 DE= -5.91D-12 DEPred=-1.18D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 1 Eigenvalues --- 0.00121 0.00240 0.00340 0.00355 0.00629 Eigenvalues --- 0.00804 0.00987 0.01389 0.01532 0.01592 Eigenvalues --- 0.01742 0.01871 0.01956 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02196 0.02225 0.02237 Eigenvalues --- 0.02238 0.02246 0.02259 0.02284 0.02296 Eigenvalues --- 0.02305 0.02317 0.02322 0.02334 0.02506 Eigenvalues --- 0.02542 0.02555 0.02971 0.03238 0.04095 Eigenvalues --- 0.04939 0.04974 0.05210 0.05541 0.05671 Eigenvalues --- 0.05754 0.05845 0.05966 0.06299 0.06575 Eigenvalues --- 0.07691 0.08235 0.08534 0.09298 0.12256 Eigenvalues --- 0.14997 0.15249 0.15545 0.15850 0.15997 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16036 0.16071 0.16123 0.16724 0.17369 Eigenvalues --- 0.17958 0.19894 0.20540 0.21947 0.22048 Eigenvalues --- 0.22488 0.23142 0.23232 0.23994 0.24062 Eigenvalues --- 0.24167 0.24624 0.24750 0.25006 0.25055 Eigenvalues --- 0.25188 0.25895 0.26538 0.27199 0.28266 Eigenvalues --- 0.28968 0.29411 0.30162 0.30680 0.32160 Eigenvalues --- 0.33375 0.34012 0.34260 0.34804 0.34978 Eigenvalues --- 0.35066 0.35103 0.35403 0.35585 0.35778 Eigenvalues --- 0.35936 0.35940 0.35977 0.36053 0.36080 Eigenvalues --- 0.36165 0.36406 0.36573 0.36665 0.36866 Eigenvalues --- 0.37363 0.41519 0.42548 0.43047 0.43252 Eigenvalues --- 0.43685 0.44690 0.46121 0.46425 0.47093 Eigenvalues --- 0.47383 0.47600 0.48161 0.48365 0.48384 Eigenvalues --- 0.48693 0.50290 0.50637 0.50898 0.53100 Eigenvalues --- 0.53537 0.54043 0.56163 0.57300 0.61482 Eigenvalues --- 0.64733 0.66228 1.28075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.58099651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50378 0.49622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 0.00000 -0.00000 2.61002 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 0.00000 1.89513 A36 1.98676 -0.00000 -0.00000 0.00000 -0.00000 1.98676 A37 2.11743 0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 -0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 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-3.14081 D115 3.13988 0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000008 0.000004 NO Predicted change in Energy=-6.101061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568458 2.601302 2 9 0 -3.556837 -0.948620 1.732525 3 9 0 -6.924169 -0.956234 -1.508435 4 8 0 -0.782460 0.317857 -1.213064 5 7 0 -2.185509 1.986131 0.811762 6 7 0 1.563809 -1.043261 0.235934 7 7 0 -1.977159 2.728111 -0.296809 8 7 0 -3.799976 3.456475 0.806311 9 7 0 8.661242 0.770492 -1.745184 10 6 0 -1.503145 -0.183680 -0.114879 11 6 0 -0.863791 -1.545508 0.272742 12 6 0 -1.377436 0.813516 1.056461 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473146 -0.935625 15 6 0 0.492089 -1.363914 0.888209 16 6 0 -3.929419 -0.769885 0.444909 17 6 0 -3.407400 -0.218027 -1.795944 18 6 0 2.656644 -0.934459 1.064377 19 6 0 -5.260753 -0.964998 0.137148 20 6 0 -4.734531 -0.403555 -2.158104 21 6 0 -3.281053 2.423678 1.445399 22 6 0 2.397082 -1.182599 2.384956 23 6 0 -5.637961 -0.774184 -1.179998 24 6 0 3.953439 -0.572927 0.482735 25 6 0 -2.970367 3.596937 -0.251970 26 6 0 5.120807 -0.537422 1.252836 27 6 0 4.031225 -0.254616 -0.876964 28 6 0 6.331906 -0.191563 0.686069 29 6 0 5.237721 0.091903 -1.455174 30 6 0 6.396807 0.125709 -0.674841 31 6 0 7.646037 0.481608 -1.265312 32 1 0 -1.518439 -1.986325 1.025288 33 1 0 -0.334410 1.113623 1.139822 34 1 0 -1.701167 0.378224 1.996732 35 1 0 -0.098828 -2.050062 -1.675076 36 1 0 -1.754767 -2.608269 -1.388269 37 1 0 -0.394647 -3.447287 -0.632338 38 1 0 -1.022491 1.255009 -1.303303 39 1 0 -2.679148 0.066364 -2.540516 40 1 0 -5.972093 -1.251199 0.896130 41 1 0 -5.068064 -0.265318 -3.175531 42 1 0 -3.649180 1.970927 2.350770 43 1 0 3.071655 -1.160836 3.223310 44 1 0 -3.091752 4.355832 -1.006514 45 1 0 5.088281 -0.786976 2.303814 46 1 0 3.129377 -0.282457 -1.469850 47 1 0 7.228773 -0.167852 1.287720 48 1 0 5.289318 0.337151 -2.506070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521011 4.240003 6.279422 0.000000 5 N 4.941985 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665804 3.075258 4.854501 7 N 5.853857 4.486862 6.286122 2.841858 1.350139 8 N 7.008946 4.507977 5.881380 4.799396 2.183677 9 N 9.329282 12.819176 15.682559 9.469506 11.210164 10 C 3.787836 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544497 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822973 14 C 3.954008 4.145844 6.360433 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977948 4.289310 16 C 5.209070 1.352301 3.580335 3.719599 3.281985 17 C 6.196671 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249318 9.920273 4.310738 5.660399 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127034 4.585654 21 C 5.786132 3.395717 5.781110 4.212467 1.339089 22 C 1.710648 5.994127 10.104230 5.030567 5.789294 23 C 7.460997 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064991 5.108616 6.659108 25 C 6.973063 4.994422 6.159758 4.057463 2.083800 26 C 4.693867 8.700614 12.364524 6.454511 7.742423 27 C 4.962486 8.054176 10.995984 4.859243 6.820596 28 C 6.064791 9.972735 13.458235 7.381085 8.792298 29 C 6.276921 9.412139 12.207088 6.029283 7.989459 30 C 6.749111 10.296825 13.390812 7.201977 8.906588 31 C 8.172086 11.684903 14.642998 8.430249 10.160568 32 H 2.789243 2.394177 6.058280 3.295624 4.033730 33 H 3.239412 3.871457 7.397465 2.523898 2.072549 34 H 3.183859 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978228 6.914442 2.507558 5.179716 36 H 4.821289 3.967524 5.428294 3.088413 5.112161 37 H 3.909522 4.672832 7.043263 3.829355 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522034 39 H 6.390080 4.478773 4.486769 2.328692 3.894477 40 H 6.937040 2.573825 2.602957 5.817468 4.982534 41 H 8.298029 5.180707 2.588764 4.749503 5.410790 42 H 5.647611 2.985717 5.846989 4.863295 2.123937 43 H 2.442976 6.797380 11.061092 6.059879 6.584583 44 H 7.926620 5.987976 6.569428 4.656258 3.121360 45 H 4.423413 8.665481 12.604000 6.932148 7.926182 46 H 4.890309 7.443415 10.076172 3.965953 6.212911 47 H 6.762500 10.822977 14.448038 8.406526 9.669276 48 H 7.097243 9.893097 12.322231 6.207957 8.342674 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588682 10.913554 13.000254 0.000000 10 C 3.204396 2.955726 4.401676 10.338429 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573767 2.420059 3.593955 10.422386 1.543450 13 C 4.634999 3.282230 4.147050 11.755461 1.526407 14 C 2.980259 5.376712 6.881277 10.009907 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503995 4.073996 4.243759 12.872220 2.558087 17 C 5.433458 3.601767 4.519713 12.109165 2.540344 18 C 1.375662 6.061302 7.812481 6.845121 4.388412 19 C 6.825725 4.960782 4.704367 14.155460 3.846244 20 C 6.768289 4.568901 4.955904 13.453462 3.829487 21 C 6.079076 2.197296 1.320752 12.471218 3.520475 22 C 2.309125 6.451318 7.900422 7.753214 4.739070 23 C 7.344574 5.142719 5.022160 14.393495 4.310439 24 C 2.447949 6.832023 8.743925 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062870 4.057659 26 C 3.733925 7.965314 9.784220 4.820109 6.772925 27 C 2.819334 6.733047 8.827985 4.820966 5.587043 28 C 4.864438 8.861778 10.769293 3.501764 7.875887 29 C 4.200723 7.768263 9.905283 3.502154 6.878344 30 C 5.055083 8.777170 10.828767 2.586320 7.925813 31 C 6.447671 9.929284 12.006360 1.159471 9.245195 32 H 3.318539 4.917751 5.905712 10.904195 2.133013 33 H 3.012042 2.714610 4.196467 9.453188 2.150165 34 H 3.972543 3.295220 3.911232 11.024307 2.194048 35 H 2.725797 5.315890 7.083624 9.203221 2.808862 36 H 4.012509 5.451394 6.766106 10.956124 2.750177 37 H 3.220060 6.383767 7.831214 10.051728 3.485350 38 H 3.786851 2.023475 4.124482 9.705911 1.926969 39 H 5.190628 3.551324 4.893910 11.390031 2.707253 40 H 7.567623 5.763464 5.185399 15.006608 4.704597 41 H 7.498335 5.177002 5.595968 13.842422 4.699245 42 H 6.382250 3.221592 2.148243 13.029366 3.914999 43 H 3.348409 7.280500 8.624428 7.723953 5.746924 44 H 7.236583 2.096538 2.144005 12.309881 4.891406 45 H 4.094351 8.309002 9.962454 5.620155 7.047051 46 H 2.437114 6.042868 8.196124 5.637912 4.827625 47 H 5.827900 9.779905 11.618986 3.482954 8.843864 48 H 4.827375 7.962363 10.164513 3.483763 7.219877 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396508 5.859852 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375213 22 C 3.902108 4.471729 6.136366 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496367 24 C 4.918914 5.538015 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147538 6.640087 8.275354 6.579042 4.716044 27 C 5.191281 5.842315 7.011899 5.292864 4.107537 28 C 7.333625 7.783401 9.376165 7.637264 5.959759 29 C 6.549447 7.112619 8.277407 6.556588 5.489250 30 C 7.510470 7.994331 9.381560 7.631572 6.287113 31 C 8.882116 9.323297 10.679000 8.929411 7.695620 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715921 3.897555 2.124791 3.557360 4.884525 40 H 5.154608 5.039805 3.415750 5.645338 6.465170 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943876 2.859310 3.756702 6.230369 5.514559 43 H 4.933716 5.328012 7.129714 5.814386 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334649 6.776648 8.535258 6.906674 4.843735 46 H 4.536222 5.281550 6.177548 4.507769 3.699361 47 H 8.271500 8.665068 10.352899 8.619757 6.853692 48 H 7.009062 7.573914 8.532518 6.864876 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183405 6.832168 4.136890 4.805319 22 C 6.630139 7.218196 1.368531 7.983886 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713643 1.466523 9.229002 9.082045 25 C 4.524882 4.138696 7.343676 5.119426 4.769650 26 C 9.089190 9.062416 2.503048 10.450089 10.429771 27 C 8.086081 7.495266 2.473957 9.374108 8.860134 28 C 10.280438 10.050631 3.768628 11.631391 11.428049 29 C 9.401567 8.657385 3.750135 10.671011 10.009267 30 C 10.425300 9.874082 4.258832 11.736595 11.242192 31 C 11.767850 11.088261 5.685660 13.063108 12.444238 32 H 2.762136 3.828108 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625843 5.440117 5.704315 34 H 2.948121 4.201326 4.645745 4.234731 5.203378 35 H 4.561428 3.783862 4.042499 5.577364 4.943081 36 H 3.386637 2.934392 5.317674 4.161631 3.785817 37 H 4.563284 4.567142 4.301573 5.516598 5.516055 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350059 4.695233 7.061126 4.014591 5.210192 43 H 7.542373 8.249846 2.210084 8.887731 9.511553 44 H 5.392708 4.652205 8.082068 5.858648 5.164944 45 H 9.207319 9.450308 2.733278 10.574905 10.795525 46 H 7.330109 6.545223 2.659114 8.569864 7.894898 47 H 11.206161 11.074281 4.641329 12.567717 12.451905 48 H 9.742635 8.743307 4.614765 10.953821 10.057201 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889502 2.532270 9.736536 0.000000 25 C 2.086654 7.655511 5.204228 8.115827 0.000000 26 C 8.910468 3.019375 11.032943 1.398951 9.210019 27 C 8.126256 3.764532 9.687876 1.398626 8.015446 28 C 9.991249 4.399001 12.128453 2.417414 10.087861 29 C 9.296237 4.943701 10.913583 2.418030 9.005869 30 C 10.170401 5.203059 12.078933 2.792511 9.998609 31 C 11.424574 6.606479 13.343497 4.219359 11.110364 32 H 4.767749 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654230 3.879717 34 H 2.642705 4.402560 5.188256 5.930552 4.126456 35 H 6.314925 4.844164 5.705696 4.822753 6.493040 36 H 5.973251 5.788576 4.299587 6.342467 6.424441 37 H 6.864151 4.693254 5.910817 5.330215 7.510001 38 H 3.744631 5.589156 5.043352 5.593850 3.222445 39 H 4.669769 7.182499 3.363347 7.317099 4.217487 40 H 4.587823 8.500848 2.156269 9.957266 5.816607 41 H 5.637119 9.353547 2.136792 9.739869 5.278689 42 H 1.077124 6.819324 4.894610 8.231680 3.143079 43 H 7.507770 1.076271 9.767089 2.938355 8.439194 44 H 3.127449 8.503152 5.729777 8.726124 1.077030 45 H 9.005050 2.721332 11.277827 2.156388 9.523262 46 H 7.544234 4.025673 8.785899 2.139168 7.330744 47 H 10.825773 5.057556 13.115263 3.397043 10.980289 48 H 9.665350 5.881905 11.063407 3.397907 9.161309 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799314 6.116874 8.060034 7.491156 8.366734 33 H 5.700711 4.999827 6.808023 6.231097 7.041183 34 H 6.923230 6.443519 8.159213 7.755373 8.531017 35 H 6.172952 4.573614 7.098124 5.754574 6.922984 36 H 7.650970 6.267281 8.691238 7.496018 8.627384 37 H 6.514708 5.462722 7.588442 6.702724 7.674109 38 H 6.891064 5.291576 7.754826 6.369155 7.531020 39 H 8.694444 6.920949 9.574783 7.990960 9.265917 40 H 11.121562 10.208007 12.351330 11.532238 12.544063 41 H 11.112946 9.385126 12.036475 10.454494 11.740938 42 H 9.187488 8.623220 10.347447 9.848500 10.652746 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823172 8.485859 10.599479 9.368165 10.394070 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358926 3.320349 0.000000 34 H 9.900599 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241233 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514448 1.770872 37 H 8.971593 2.478920 4.893474 4.822192 1.768347 38 H 8.703044 4.021760 2.542107 3.481320 3.451791 39 H 10.411917 4.275013 4.487698 4.651915 3.447651 40 H 13.897048 4.515765 6.118435 4.701824 6.461001 41 H 12.878479 5.762690 6.552193 6.205034 5.489079 42 H 11.953077 4.685809 3.631675 2.541023 6.706772 43 H 6.615914 5.155743 4.595146 5.162657 5.902277 44 H 11.418262 6.842989 4.766719 5.174416 7.102116 45 H 4.570567 6.835335 5.862826 6.895549 6.658307 46 H 4.585395 5.543561 4.556012 5.982294 3.686170 47 H 2.667186 8.938089 7.672405 8.974672 8.124938 48 H 2.667297 8.013401 6.746982 8.315276 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055457 4.604979 2.384971 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207919 6.989132 4.556785 5.337883 4.230130 43 H 6.830525 5.666492 6.564188 8.234041 9.338807 44 H 7.101547 8.264566 3.739656 4.574160 6.584468 45 H 7.985980 6.764669 7.383937 9.193947 11.159254 46 H 5.410260 4.810023 4.430524 5.916668 9.453734 47 H 9.686101 8.518090 8.764776 10.624366 13.251033 48 H 7.716483 7.080982 6.490612 7.973140 11.870856 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392408 7.465848 0.000000 44 H 5.474073 4.155702 9.290459 0.000000 45 H 11.551913 9.162502 2.247671 10.213700 0.000000 46 H 8.373033 8.100846 4.775000 7.773728 4.281633 47 H 13.082138 11.137070 4.691925 11.499586 2.448973 48 H 10.396467 10.303149 6.323590 9.414925 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655951688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257756806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3219 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000958 -0.000003225 -0.000002206 2 9 0.000000432 -0.000003481 -0.000000789 3 9 0.000000262 -0.000000127 -0.000000568 4 8 -0.000000209 0.000001338 0.000000615 5 7 -0.000000789 -0.000001882 0.000003288 6 7 0.000000398 0.000000261 -0.000001849 7 7 -0.000000675 -0.000000090 0.000003776 8 7 -0.000000824 -0.000002478 0.000005313 9 7 -0.000000435 0.000005089 0.000000500 10 6 0.000000147 -0.000000279 -0.000000072 11 6 0.000000473 -0.000000649 -0.000002010 12 6 -0.000000184 -0.000001935 0.000001337 13 6 0.000000175 -0.000000241 -0.000000171 14 6 0.000000664 0.000000993 -0.000003172 15 6 0.000000066 -0.000001173 -0.000001371 16 6 0.000000146 -0.000001894 -0.000000460 17 6 -0.000000282 0.000001361 -0.000000112 18 6 0.000000569 -0.000000682 -0.000000704 19 6 0.000000188 -0.000001847 -0.000000825 20 6 -0.000000071 0.000001410 0.000000066 21 6 -0.000000872 -0.000002818 0.000003584 22 6 0.000000372 -0.000002501 -0.000001684 23 6 0.000000098 -0.000000160 -0.000000600 24 6 0.000000317 0.000000583 -0.000000872 25 6 -0.000001440 -0.000000582 0.000005212 26 6 0.000000272 -0.000000097 -0.000000998 27 6 -0.000000044 0.000002475 -0.000000601 28 6 -0.000000025 0.000001013 -0.000000554 29 6 -0.000000121 0.000003662 -0.000000240 30 6 -0.000000106 0.000002926 -0.000000168 31 6 -0.000000228 0.000004130 0.000000150 32 1 0.000000655 -0.000001876 -0.000002404 33 1 -0.000000231 -0.000001641 0.000001669 34 1 -0.000000013 -0.000003266 0.000000809 35 1 0.000000498 0.000002256 -0.000002654 36 1 0.000000670 0.000001332 -0.000003260 37 1 0.000001008 0.000000728 -0.000004494 38 1 -0.000000551 0.000001455 0.000001941 39 1 -0.000000233 0.000002595 0.000000461 40 1 0.000000443 -0.000003101 -0.000001072 41 1 -0.000000176 0.000002699 0.000000217 42 1 -0.000000404 -0.000004317 0.000003007 43 1 0.000000495 -0.000003401 -0.000001833 44 1 -0.000001456 0.000000377 0.000006275 45 1 0.000000399 -0.000001523 -0.000001410 46 1 -0.000000122 0.000002988 -0.000000544 47 1 0.000000131 0.000000517 -0.000000682 48 1 -0.000000344 0.000005076 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001873 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 0.000000063 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 19 20 102 DE= -2.32D-11 DEPred=-6.10D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 1 Eigenvalues --- 0.00092 0.00250 0.00342 0.00424 0.00611 Eigenvalues --- 0.00803 0.01000 0.01380 0.01526 0.01588 Eigenvalues --- 0.01764 0.01871 0.01958 0.02106 0.02124 Eigenvalues --- 0.02179 0.02186 0.02193 0.02225 0.02237 Eigenvalues --- 0.02238 0.02247 0.02259 0.02284 0.02293 Eigenvalues --- 0.02306 0.02318 0.02322 0.02334 0.02506 Eigenvalues --- 0.02541 0.02559 0.02964 0.03217 0.04095 Eigenvalues --- 0.04929 0.04965 0.05201 0.05561 0.05672 Eigenvalues --- 0.05756 0.05886 0.05968 0.06386 0.06559 Eigenvalues --- 0.07645 0.08204 0.08545 0.09278 0.12356 Eigenvalues --- 0.15015 0.15304 0.15544 0.15900 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16039 0.16089 0.16123 0.16828 0.17365 Eigenvalues --- 0.17929 0.19672 0.20596 0.21959 0.22158 Eigenvalues --- 0.22641 0.23112 0.23178 0.23915 0.24095 Eigenvalues --- 0.24279 0.24698 0.24750 0.25013 0.25036 Eigenvalues --- 0.25197 0.25888 0.26558 0.27147 0.28258 Eigenvalues --- 0.28912 0.29470 0.30131 0.30745 0.32088 Eigenvalues --- 0.33446 0.34047 0.34257 0.34861 0.34978 Eigenvalues --- 0.35068 0.35163 0.35404 0.35601 0.35797 Eigenvalues --- 0.35934 0.35941 0.36000 0.36054 0.36075 Eigenvalues --- 0.36171 0.36413 0.36593 0.36674 0.36914 Eigenvalues --- 0.37451 0.41645 0.42578 0.43044 0.43428 Eigenvalues --- 0.43709 0.44774 0.46109 0.46623 0.47111 Eigenvalues --- 0.47476 0.47635 0.48153 0.48378 0.48419 Eigenvalues --- 0.48700 0.50463 0.50581 0.51875 0.53219 Eigenvalues --- 0.53579 0.54057 0.56224 0.57281 0.61443 Eigenvalues --- 0.65132 0.66222 1.28207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.98650808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60622 0.39378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 -0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 -0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.107793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568461 2.601301 2 9 0 -3.556835 -0.948616 1.732527 3 9 0 -6.924170 -0.956233 -1.508431 4 8 0 -0.782460 0.317855 -1.213067 5 7 0 -2.185507 1.986131 0.811760 6 7 0 1.563809 -1.043262 0.235934 7 7 0 -1.977159 2.728110 -0.296813 8 7 0 -3.799973 3.456477 0.806309 9 7 0 8.661241 0.770497 -1.745182 10 6 0 -1.503144 -0.183680 -0.114881 11 6 0 -0.863791 -1.545509 0.272741 12 6 0 -1.377434 0.813516 1.056458 13 6 0 -2.968397 -0.395096 -0.486708 14 6 0 -0.773887 -2.473148 -0.935626 15 6 0 0.492088 -1.363915 0.888208 16 6 0 -3.929419 -0.769883 0.444911 17 6 0 -3.407402 -0.218029 -1.795945 18 6 0 2.656644 -0.934460 1.064378 19 6 0 -5.260753 -0.964995 0.137151 20 6 0 -4.734533 -0.403558 -2.158103 21 6 0 -3.281049 2.423680 1.445398 22 6 0 2.397081 -1.182601 2.384957 23 6 0 -5.637962 -0.774184 -1.179995 24 6 0 3.953438 -0.572927 0.482736 25 6 0 -2.970366 3.596936 -0.251973 26 6 0 5.120807 -0.537428 1.252836 27 6 0 4.031223 -0.254609 -0.876961 28 6 0 6.331906 -0.191567 0.686070 29 6 0 5.237719 0.091911 -1.455171 30 6 0 6.396805 0.125712 -0.674839 31 6 0 7.646036 0.481612 -1.265310 32 1 0 -1.518440 -1.986325 1.025287 33 1 0 -0.334407 1.113623 1.139817 34 1 0 -1.701164 0.378225 1.996730 35 1 0 -0.098827 -2.050064 -1.675077 36 1 0 -1.754767 -2.608270 -1.388270 37 1 0 -0.394648 -3.447289 -0.632338 38 1 0 -1.022491 1.255007 -1.303307 39 1 0 -2.679150 0.066360 -2.540517 40 1 0 -5.972093 -1.251195 0.896135 41 1 0 -5.068067 -0.265322 -3.175530 42 1 0 -3.649174 1.970930 2.350770 43 1 0 3.071653 -1.160839 3.223310 44 1 0 -3.091752 4.355830 -1.006519 45 1 0 5.088282 -0.786987 2.303812 46 1 0 3.129374 -0.282446 -1.469846 47 1 0 7.228774 -0.167861 1.287719 48 1 0 5.289315 0.337165 -2.506066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521014 4.240003 6.279422 0.000000 5 N 4.941987 3.367654 6.041169 2.975165 0.000000 6 N 2.557707 5.335704 8.665804 3.075259 4.854499 7 N 5.853860 4.486860 6.286122 2.841858 1.350139 8 N 7.008946 4.507975 5.881381 4.799397 2.183677 9 N 9.329282 12.819172 15.682560 9.469504 11.210158 10 C 3.787837 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809194 12 C 3.544499 2.883049 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822973 14 C 3.954008 4.145846 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281985 17 C 6.196671 3.606410 3.604895 2.741758 3.626496 18 C 2.533756 6.249316 9.920273 4.310740 5.660397 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101349 2.349901 4.127034 4.585655 21 C 5.786132 3.395715 5.781111 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030569 5.789294 23 C 7.460995 3.583895 1.339904 4.976901 4.848286 24 C 3.971890 7.622816 11.064991 5.108617 6.659105 25 C 6.973065 4.994420 6.159757 4.057464 2.083801 26 C 4.693867 8.700612 12.364524 6.454513 7.742423 27 C 4.962486 8.054172 10.995984 4.859241 6.820588 28 C 6.064792 9.972733 13.458235 7.381086 8.792297 29 C 6.276920 9.412136 12.207088 6.029280 7.989451 30 C 6.749111 10.296822 13.390813 7.201976 8.906583 31 C 8.172086 11.684900 14.642998 8.430248 10.160562 32 H 2.789243 2.394177 6.058278 3.295624 4.033731 33 H 3.239416 3.871457 7.397465 2.523898 2.072550 34 H 3.183859 2.296481 6.430142 3.339230 2.055263 35 H 4.385288 4.978230 6.914445 2.507558 5.179716 36 H 4.821289 3.967528 5.428296 3.088411 5.112161 37 H 3.909520 4.672834 7.043263 3.829354 5.900394 38 H 5.132312 4.527156 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894479 40 H 6.937038 2.573825 2.602957 5.817468 4.982533 41 H 8.298029 5.180707 2.588764 4.749503 5.410792 42 H 5.647610 2.985716 5.846992 4.863295 2.123936 43 H 2.442976 6.797377 11.061090 6.059882 6.584583 44 H 7.926623 5.987973 6.569426 4.656258 3.121360 45 H 4.423414 8.665480 12.604001 6.932151 7.926185 46 H 4.890309 7.443411 10.076171 3.965948 6.212900 47 H 6.762501 10.822976 14.448039 8.406529 9.669277 48 H 7.097243 9.893092 12.322231 6.207952 8.342663 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588681 10.913549 13.000247 0.000000 10 C 3.204396 2.955726 4.401676 10.338427 0.000000 11 C 2.479284 4.452842 5.824579 10.008103 1.553577 12 C 3.573764 2.420059 3.593955 10.422381 1.543450 13 C 4.634999 3.282230 4.147050 11.755460 1.526407 14 C 2.980260 5.376712 6.881278 10.009908 2.539114 15 C 1.294938 4.924036 6.454818 8.844519 2.525885 16 C 5.503995 4.073995 4.243758 12.872218 2.558087 17 C 5.433458 3.601767 4.519716 12.109166 2.540345 18 C 1.375662 6.061303 7.812479 6.845121 4.388412 19 C 6.825725 4.960780 4.704366 14.155459 3.846244 20 C 6.768289 4.568901 4.955906 13.453463 3.829488 21 C 6.079074 2.197296 1.320751 12.471211 3.520475 22 C 2.309125 6.451320 7.900421 7.753214 4.739071 23 C 7.344574 5.142719 5.022161 14.393494 4.310439 24 C 2.447949 6.832022 8.743922 5.378830 5.502995 25 C 6.506015 1.320352 1.352012 12.062865 4.057659 26 C 3.733925 7.965316 9.784220 4.820109 6.772925 27 C 2.819333 6.733040 8.827977 4.820966 5.587040 28 C 4.864438 8.861779 10.769292 3.501764 7.875887 29 C 4.200723 7.768256 9.905275 3.502154 6.878341 30 C 5.055083 8.777167 10.828762 2.586320 7.925811 31 C 6.447671 9.929280 12.006354 1.159471 9.245193 32 H 3.318539 4.917751 5.905712 10.904195 2.133013 33 H 3.012039 2.714610 4.196467 9.453181 2.150165 34 H 3.972539 3.295220 3.911232 11.024301 2.194048 35 H 2.725797 5.315891 7.083625 9.203221 2.808862 36 H 4.012509 5.451394 6.766107 10.956124 2.750176 37 H 3.220062 6.383767 7.831215 10.051730 3.485350 38 H 3.786852 2.023476 4.124483 9.705908 1.926968 39 H 5.190629 3.551326 4.893913 11.390032 2.707253 40 H 7.567623 5.763462 5.185397 15.006607 4.704598 41 H 7.498336 5.177003 5.595971 13.842424 4.699245 42 H 6.382247 3.221592 2.148243 13.029358 3.915000 43 H 3.348408 7.280502 8.624427 7.723954 5.746924 44 H 7.236583 2.096538 2.144005 12.309877 4.891406 45 H 4.094351 8.309008 9.962458 5.620155 7.047053 46 H 2.437113 6.042858 8.196113 5.637912 4.827620 47 H 5.827900 9.779908 11.618986 3.482953 8.843865 48 H 4.827374 7.962353 10.164502 3.483763 7.219872 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483204 17 C 3.537176 3.649802 1.392184 3.572270 4.870704 18 C 3.659718 4.396506 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815359 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375212 22 C 3.902108 4.471728 6.136365 4.769362 2.429430 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918914 5.538012 6.991656 5.288685 3.573655 25 C 5.581911 3.463648 3.998928 6.491366 6.156188 26 C 6.147538 6.640086 8.275354 6.579042 4.716044 27 C 5.191281 5.842308 7.011898 5.292866 4.107536 28 C 7.333625 7.783399 9.376165 7.637264 5.959759 29 C 6.549447 7.112611 8.277405 6.556589 5.489250 30 C 7.510469 7.994327 9.381559 7.631573 6.287113 31 C 8.882115 9.323291 10.678999 8.929412 7.695620 32 H 1.090509 2.803563 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158871 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735699 39 H 3.715921 3.897555 2.124791 3.557359 4.884526 40 H 5.154608 5.039805 3.415750 5.645340 6.465169 41 H 5.586178 5.717900 3.413973 5.322748 6.973966 42 H 4.943876 2.859310 3.756704 6.230370 5.514557 43 H 4.933716 5.328011 7.129713 5.814386 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334649 6.776650 8.535260 6.906672 4.843736 46 H 4.536221 5.281539 6.177545 4.507772 3.699361 47 H 8.271500 8.665068 10.352900 8.619756 6.853692 48 H 7.009062 7.573905 8.532516 6.864879 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408842 4.183407 6.832165 4.136890 4.805321 22 C 6.630137 7.218196 1.368531 7.983884 8.491538 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713644 1.466523 9.229001 9.082046 25 C 4.524880 4.138696 7.343676 5.119424 4.769651 26 C 9.089190 9.062418 2.503048 10.450088 10.429772 27 C 8.086079 7.495265 2.473957 9.374107 8.860134 28 C 10.280438 10.050632 3.768628 11.631390 11.428050 29 C 9.401565 8.657384 3.750135 10.671010 10.009267 30 C 10.425298 9.874083 4.258832 11.736593 11.242193 31 C 11.767848 11.088262 5.685660 13.063106 12.444239 32 H 2.762135 3.828106 4.305725 3.979549 4.793994 33 H 4.117596 4.453682 3.625841 5.440117 5.704316 34 H 2.948121 4.201327 4.645741 4.234731 5.203379 35 H 4.561430 3.783864 4.042500 5.577367 4.943083 36 H 3.386640 2.934391 5.317675 4.161634 3.785817 37 H 4.563285 4.567142 4.301574 5.516599 5.516055 38 H 3.950529 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159467 8.837178 3.391242 1.079588 42 H 3.350059 4.695236 7.061122 4.014592 5.210195 43 H 7.542371 8.249846 2.210084 8.887729 9.511553 44 H 5.392706 4.652206 8.082069 5.858646 5.164944 45 H 9.207320 9.450310 2.733278 10.574906 10.795527 46 H 7.330105 6.545222 2.659114 8.569862 7.894897 47 H 11.206161 11.074283 4.641329 12.567717 12.451906 48 H 9.742632 8.743306 4.614765 10.953819 10.057201 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889498 2.532270 9.736537 0.000000 25 C 2.086654 7.655512 5.204227 8.115825 0.000000 26 C 8.910467 3.019376 11.032943 1.398951 9.210022 27 C 8.126248 3.764532 9.687875 1.398626 8.015439 28 C 9.991246 4.399001 12.128454 2.417414 10.087862 29 C 9.296228 4.943702 10.913583 2.418030 9.005862 30 C 10.170395 5.203059 12.078933 2.792511 9.998606 31 C 11.424568 6.606480 13.343497 4.219359 11.110359 32 H 4.767749 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779424 6.088763 4.654226 3.879717 34 H 2.642705 4.402557 5.188257 5.930547 4.126456 35 H 6.314926 4.844164 5.705699 4.822753 6.493041 36 H 5.973252 5.788576 4.299588 6.342467 6.424441 37 H 6.864152 4.693254 5.910818 5.330216 7.510001 38 H 3.744631 5.589159 5.043352 5.593850 3.222446 39 H 4.669771 7.182501 3.363347 7.317101 4.217489 40 H 4.587822 8.500845 2.156269 9.957264 5.816605 41 H 5.637121 9.353547 2.136792 9.739871 5.278690 42 H 1.077124 6.819321 4.894612 8.231675 3.143079 43 H 7.507768 1.076270 9.767088 2.938355 8.439196 44 H 3.127448 8.503154 5.729775 8.726124 1.077030 45 H 9.005052 2.721334 11.277828 2.156388 9.523268 46 H 7.544222 4.025672 8.785898 2.139168 7.330733 47 H 10.825772 5.057557 13.115264 3.397043 10.980293 48 H 9.665338 5.881906 11.063406 3.397907 9.161298 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799315 6.116874 8.060034 7.491156 8.366734 33 H 5.700711 4.999818 6.808020 6.231087 7.041177 34 H 6.923228 6.443511 8.159210 7.755365 8.531011 35 H 6.172951 4.573615 7.098123 5.754576 6.922985 36 H 7.650970 6.267282 8.691238 7.496020 8.627385 37 H 6.514708 5.462727 7.588442 6.702728 7.674111 38 H 6.891066 5.291572 7.754827 6.369151 7.531018 39 H 8.694447 6.920949 9.574785 7.990960 9.265918 40 H 11.121561 10.208005 12.351329 11.532236 12.544061 41 H 11.112948 9.385126 12.036476 10.454495 11.740939 42 H 9.187485 8.623211 10.347443 9.848491 10.652739 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823176 8.485853 10.599482 9.368158 10.394067 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358920 3.320351 0.000000 34 H 9.900592 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241231 4.684681 0.000000 36 H 9.896341 2.503583 4.718171 4.514449 1.770872 37 H 8.971595 2.478920 4.893473 4.822192 1.768348 38 H 8.703042 4.021760 2.542106 3.481320 3.451791 39 H 10.411918 4.275011 4.487698 4.651916 3.447652 40 H 13.897046 4.515764 6.118435 4.701825 6.461004 41 H 12.878480 5.762687 6.552193 6.205035 5.489081 42 H 11.953069 4.685809 3.631675 2.541023 6.706773 43 H 6.615915 5.155743 4.595147 5.162655 5.902276 44 H 11.418258 6.842988 4.766720 5.174416 7.102116 45 H 4.570567 6.835335 5.862829 6.895549 6.658305 46 H 4.585396 5.543561 4.555999 5.982284 3.686174 47 H 2.667186 8.938089 7.672405 8.974670 8.124936 48 H 2.667297 8.013401 6.746970 8.315266 5.951595 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791240 0.000000 39 H 3.055454 4.604978 2.384971 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434147 6.199482 4.709915 2.494029 4.285751 42 H 6.207921 6.989132 4.556785 5.337886 4.230131 43 H 6.830525 5.666491 6.564190 8.234043 9.338804 44 H 7.101546 8.264566 3.739657 4.574161 6.584466 45 H 7.985979 6.764666 7.383942 9.193950 11.159254 46 H 5.410263 4.810030 4.430516 5.916667 9.453731 47 H 9.686100 8.518089 8.764779 10.624369 13.251032 48 H 7.716485 7.080988 6.490605 7.973139 11.870854 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392408 7.465844 0.000000 44 H 5.474073 4.155701 9.290461 0.000000 45 H 11.551915 9.162503 2.247673 10.213708 0.000000 46 H 8.373033 8.100835 4.775000 7.773718 4.281633 47 H 13.082140 11.137068 4.691926 11.499590 2.448973 48 H 10.396467 10.303137 6.323590 9.414914 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656566437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258371556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003321 -0.000002024 2 9 0.000000384 -0.000003470 -0.000000917 3 9 0.000000106 -0.000000145 -0.000000626 4 8 -0.000000249 0.000001404 0.000000655 5 7 -0.000000579 -0.000001766 0.000002947 6 7 0.000000258 0.000000130 -0.000001321 7 7 -0.000000981 -0.000000262 0.000004075 8 7 -0.000001168 -0.000002236 0.000005120 9 7 -0.000000324 0.000005113 0.000000448 10 6 -0.000000014 -0.000000336 0.000000014 11 6 0.000000481 -0.000000642 -0.000001841 12 6 -0.000000193 -0.000001835 0.000001360 13 6 -0.000000005 -0.000000300 -0.000000178 14 6 0.000000684 0.000001024 -0.000003149 15 6 0.000000603 -0.000001016 -0.000001816 16 6 0.000000308 -0.000001831 -0.000000645 17 6 -0.000000045 0.000001359 0.000000202 18 6 0.000000307 -0.000000574 -0.000001512 19 6 0.000000328 -0.000001852 -0.000000709 20 6 -0.000000056 0.000001444 -0.000000064 21 6 -0.000000566 -0.000003083 0.000003677 22 6 0.000000525 -0.000002489 -0.000001677 23 6 0.000000109 -0.000000190 -0.000000454 24 6 0.000000155 0.000000580 -0.000000993 25 6 -0.000001069 -0.000000611 0.000005204 26 6 0.000000259 -0.000000069 -0.000000997 27 6 0.000000006 0.000002461 -0.000000577 28 6 0.000000145 0.000001119 -0.000000786 29 6 -0.000000066 0.000003600 -0.000000060 30 6 -0.000000028 0.000002953 -0.000000267 31 6 -0.000000628 0.000004020 0.000000351 32 1 0.000000693 -0.000001867 -0.000002462 33 1 -0.000000326 -0.000001659 0.000001681 34 1 0.000000010 -0.000003241 0.000000760 35 1 0.000000475 0.000002227 -0.000002631 36 1 0.000000690 0.000001326 -0.000003260 37 1 0.000001002 0.000000735 -0.000004516 38 1 -0.000000519 0.000001437 0.000001895 39 1 -0.000000261 0.000002599 0.000000442 40 1 0.000000428 -0.000003106 -0.000001087 41 1 -0.000000213 0.000002708 0.000000158 42 1 -0.000000488 -0.000004349 0.000003128 43 1 0.000000652 -0.000003404 -0.000001608 44 1 -0.000001492 0.000000402 0.000006281 45 1 0.000000385 -0.000001518 -0.000001293 46 1 -0.000000032 0.000002960 -0.000000471 47 1 0.000000093 0.000000537 -0.000000658 48 1 -0.000000356 0.000005033 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000039 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 19 20 103 DE= 2.96D-11 DEPred=-3.11D-12 R=-9.51D+00 Trust test=-9.51D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 1 Eigenvalues --- 0.00123 0.00237 0.00336 0.00357 0.00618 Eigenvalues --- 0.00821 0.00996 0.01386 0.01526 0.01588 Eigenvalues --- 0.01762 0.01871 0.01956 0.02108 0.02124 Eigenvalues --- 0.02180 0.02188 0.02198 0.02225 0.02237 Eigenvalues --- 0.02238 0.02247 0.02259 0.02284 0.02294 Eigenvalues --- 0.02304 0.02317 0.02322 0.02333 0.02507 Eigenvalues --- 0.02543 0.02558 0.02968 0.03210 0.04101 Eigenvalues --- 0.04932 0.04972 0.05216 0.05551 0.05675 Eigenvalues --- 0.05754 0.05874 0.05966 0.06403 0.06532 Eigenvalues --- 0.07608 0.08250 0.08503 0.09313 0.12295 Eigenvalues --- 0.15041 0.15352 0.15566 0.15876 0.15997 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16084 0.16125 0.16731 0.17384 Eigenvalues --- 0.17963 0.19657 0.20488 0.21941 0.22105 Eigenvalues --- 0.22582 0.23135 0.23282 0.24057 0.24102 Eigenvalues --- 0.24206 0.24664 0.24743 0.24996 0.25032 Eigenvalues --- 0.25208 0.25879 0.26489 0.27180 0.28210 Eigenvalues --- 0.28936 0.29555 0.30043 0.30668 0.32064 Eigenvalues --- 0.33460 0.34019 0.34221 0.34830 0.34978 Eigenvalues --- 0.35064 0.35132 0.35393 0.35548 0.35789 Eigenvalues --- 0.35935 0.35940 0.35975 0.36049 0.36075 Eigenvalues --- 0.36166 0.36406 0.36587 0.36637 0.36875 Eigenvalues --- 0.37424 0.41649 0.42623 0.43065 0.43303 Eigenvalues --- 0.43691 0.44637 0.46096 0.46499 0.47099 Eigenvalues --- 0.47425 0.47631 0.48150 0.48366 0.48389 Eigenvalues --- 0.48674 0.50086 0.50486 0.51461 0.53038 Eigenvalues --- 0.53565 0.53985 0.56235 0.57344 0.61371 Eigenvalues --- 0.64561 0.66306 1.28132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.03688135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22579556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 -0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88623 0.00000 0.00000 0.00001 0.00001 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00001 0.00001 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 0.00000 0.00000 -0.00000 -0.00000 1.06292 D12 3.13055 -0.00000 0.00000 -0.00000 -0.00000 3.13055 D13 1.96934 -0.00000 0.00000 -0.00000 -0.00000 1.96934 D14 -2.23857 0.00000 0.00000 -0.00000 -0.00000 -2.23857 D15 -0.17094 -0.00000 0.00000 -0.00000 -0.00000 -0.17094 D16 -0.02112 0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 -0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 0.00000 0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 0.00000 0.00000 0.13196 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D21 3.13086 -0.00000 0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 -0.00000 0.00000 0.00000 0.00000 -0.00399 D25 3.13226 -0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 -0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 -0.00001 -0.00001 -0.92197 D31 1.23182 -0.00000 0.00000 -0.00001 -0.00001 1.23182 D32 -3.00171 -0.00000 0.00000 -0.00001 -0.00001 -3.00172 D33 -2.98316 -0.00000 0.00000 -0.00001 -0.00001 -2.98317 D34 -0.82937 -0.00000 0.00000 -0.00001 -0.00001 -0.82938 D35 1.22028 -0.00000 0.00000 -0.00001 -0.00001 1.22028 D36 1.17289 -0.00000 0.00000 -0.00001 -0.00001 1.17288 D37 -2.95651 -0.00000 0.00000 -0.00001 -0.00001 -2.95651 D38 -0.90686 -0.00000 0.00000 -0.00001 -0.00001 -0.90686 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 -0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00000 -0.00000 -3.03886 D49 0.10291 -0.00000 0.00000 -0.00001 -0.00001 0.10290 D50 1.18512 -0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00001 -0.00001 -1.95631 D52 -0.93621 0.00000 0.00000 -0.00001 -0.00001 -0.93621 D53 2.20555 0.00000 0.00000 -0.00001 -0.00001 2.20554 D54 1.12685 -0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84642 -0.00000 0.00000 -0.00002 -0.00002 1.84639 D64 -1.28851 -0.00000 0.00000 -0.00002 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-0.00000 -3.14070 D83 3.13580 0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 0.00000 0.00000 0.00001 0.00001 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06196 -0.00000 0.00000 -0.00007 -0.00007 -3.06203 D90 0.07940 -0.00000 0.00000 -0.00007 -0.00007 0.07933 D91 0.08236 -0.00000 0.00000 -0.00008 -0.00008 0.08228 D92 -3.05947 -0.00000 0.00000 -0.00008 -0.00008 -3.05955 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D102 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00001 0.00001 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.845536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568434 2.601295 2 9 0 -3.556838 -0.948654 1.732514 3 9 0 -6.924164 -0.956237 -1.508453 4 8 0 -0.782463 0.317887 -1.213050 5 7 0 -2.185530 1.986126 0.811790 6 7 0 1.563815 -1.043256 0.235925 7 7 0 -1.977178 2.728122 -0.296771 8 7 0 -3.800007 3.456459 0.806347 9 7 0 8.661267 0.770427 -1.745194 10 6 0 -1.503148 -0.183669 -0.114874 11 6 0 -0.863786 -1.545498 0.272731 12 6 0 -1.377450 0.813514 1.056478 13 6 0 -2.968398 -0.395089 -0.486710 14 6 0 -0.773877 -2.473122 -0.935646 15 6 0 0.492093 -1.363903 0.888199 16 6 0 -3.929420 -0.769901 0.444900 17 6 0 -3.407401 -0.218000 -1.795944 18 6 0 2.656649 -0.934447 1.064371 19 6 0 -5.260751 -0.965017 0.137132 20 6 0 -4.734530 -0.403532 -2.158109 21 6 0 -3.281081 2.423658 1.445426 22 6 0 2.397082 -1.182577 2.384951 23 6 0 -5.637959 -0.774184 -1.180011 24 6 0 3.953446 -0.572926 0.482729 25 6 0 -2.970393 3.596939 -0.251927 26 6 0 5.120798 -0.537340 1.252850 27 6 0 4.031252 -0.254710 -0.876991 28 6 0 6.331901 -0.191497 0.686082 29 6 0 5.237753 0.091792 -1.455202 30 6 0 6.396823 0.125677 -0.674850 31 6 0 7.646057 0.481559 -1.265322 32 1 0 -1.518431 -1.986327 1.025273 33 1 0 -0.334426 1.113627 1.139846 34 1 0 -1.701181 0.378208 1.996743 35 1 0 -0.098824 -2.050024 -1.675094 36 1 0 -1.754757 -2.608248 -1.388289 37 1 0 -0.394629 -3.447263 -0.632371 38 1 0 -1.022496 1.255040 -1.303277 39 1 0 -2.679148 0.066408 -2.540509 40 1 0 -5.972091 -1.251236 0.896109 41 1 0 -5.068062 -0.265280 -3.175534 42 1 0 -3.649209 1.970894 2.350789 43 1 0 3.071653 -1.160814 3.223306 44 1 0 -3.091779 4.355843 -1.006463 45 1 0 5.088257 -0.786812 2.303846 46 1 0 3.129417 -0.282611 -1.469893 47 1 0 7.228756 -0.167723 1.287749 48 1 0 5.289365 0.336965 -2.506116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.520998 4.240004 6.279422 0.000000 5 N 4.941964 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335711 8.665807 3.075266 4.854520 7 N 5.853834 4.486870 6.286123 2.841856 1.350139 8 N 7.008925 4.507985 5.881372 4.799393 2.183677 9 N 9.329283 12.819196 15.682572 9.469530 11.210223 10 C 3.787825 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344133 2.384610 3.809194 12 C 3.544477 2.883053 6.362148 2.398002 1.444952 13 C 4.969811 2.361705 4.123946 2.411269 2.822972 14 C 3.954017 4.145836 6.360430 2.804774 4.993114 15 C 1.743646 4.156819 7.804550 2.977945 4.289312 16 C 5.209065 1.352301 3.580335 3.719599 3.281988 17 C 6.196666 3.606411 3.604895 2.741758 3.626488 18 C 2.533757 6.249323 9.920275 4.310740 5.660410 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127034 4.585648 21 C 5.786113 3.395725 5.781102 4.212465 1.339089 22 C 1.710648 5.994127 10.104229 5.030558 5.789287 23 C 7.460994 3.583894 1.339904 4.976902 4.848283 24 C 3.971891 7.622828 11.064996 5.108625 6.659133 25 C 6.973040 4.994431 6.159754 4.057460 2.083801 26 C 4.693867 8.700611 12.364521 6.454500 7.742405 27 C 4.962488 8.054203 10.996001 4.859286 6.820682 28 C 6.064792 9.972737 13.458235 7.381081 8.792297 29 C 6.276923 9.412168 12.207106 6.029325 7.989549 30 C 6.749113 10.296842 13.390822 7.201996 8.906635 31 C 8.172088 11.684922 14.643009 8.430271 10.160621 32 H 2.789244 2.394172 6.058284 3.295625 4.033730 33 H 3.239387 3.871459 7.397464 2.523897 2.072549 34 H 3.183842 2.296485 6.430139 3.339230 2.055263 35 H 4.385297 4.978220 6.914435 2.507558 5.179715 36 H 4.821295 3.967513 5.428291 3.088418 5.112160 37 H 3.909538 4.672825 7.043263 3.829355 5.900394 38 H 5.132289 4.527161 6.305674 0.971603 2.522032 39 H 6.390075 4.478773 4.486769 2.328691 3.894469 40 H 6.937038 2.573825 2.602958 5.817469 4.982537 41 H 8.298027 5.180707 2.588763 4.749503 5.410783 42 H 5.647596 2.985725 5.846980 4.863293 2.123937 43 H 2.442975 6.797379 11.061092 6.059870 6.584573 44 H 7.926597 5.987984 6.569426 4.656255 3.121360 45 H 4.423413 8.665465 12.603991 6.932119 7.926121 46 H 4.890313 7.443455 10.076197 3.966027 6.213043 47 H 6.762500 10.822972 14.448033 8.406512 9.669249 48 H 7.097245 9.893135 12.322256 6.208018 8.342799 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588683 10.913616 13.000326 0.000000 10 C 3.204405 2.955726 4.401674 10.338452 0.000000 11 C 2.479284 4.452842 5.824578 10.008105 1.553577 12 C 3.573785 2.420058 3.593954 10.422431 1.543450 13 C 4.635005 3.282231 4.147046 11.755480 1.526406 14 C 2.980252 5.376712 6.881274 10.009892 2.539114 15 C 1.294938 4.924035 6.454820 8.844520 2.525885 16 C 5.504000 4.074001 4.243761 12.872238 2.558087 17 C 5.433463 3.601762 4.519702 12.109183 2.540344 18 C 1.375662 6.061309 7.812492 6.845122 4.388416 19 C 6.825729 4.960786 4.704367 14.155476 3.846244 20 C 6.768293 4.568897 4.955891 13.453477 3.829487 21 C 6.079095 2.197296 1.320751 12.471283 3.520473 22 C 2.309125 6.451306 7.900415 7.753215 4.739065 23 C 7.344577 5.142720 5.022153 14.393509 4.310438 24 C 2.447950 6.832045 8.743952 5.378830 5.503006 25 C 6.506032 1.320352 1.352013 12.062941 4.057658 26 C 3.733928 7.965289 9.784199 4.820108 6.772918 27 C 2.819332 6.733140 8.828081 4.820967 5.587080 28 C 4.864441 8.861771 10.769290 3.501763 7.875887 29 C 4.200723 7.768361 9.905387 3.502155 6.878380 30 C 5.055085 8.777218 10.828822 2.586319 7.925832 31 C 6.447672 9.929340 12.006424 1.159471 9.245216 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012065 2.714608 4.196467 9.453239 2.150165 34 H 3.972561 3.295220 3.911232 11.024349 2.194048 35 H 2.725793 5.315888 7.083619 9.203209 2.808861 36 H 4.012505 5.451396 6.766102 10.956112 2.750178 37 H 3.220046 6.383766 7.831212 10.051694 3.485351 38 H 3.786860 2.023473 4.124479 9.705947 1.926969 39 H 5.190634 3.551315 4.893895 11.390048 2.707253 40 H 7.567627 5.763470 5.185403 15.006625 4.704597 41 H 7.498339 5.176996 5.595951 13.842436 4.699245 42 H 6.382270 3.221592 2.148242 13.029429 3.914998 43 H 3.348408 7.280485 8.624419 7.723955 5.746918 44 H 7.236598 2.096538 2.144005 12.309956 4.891405 45 H 4.094356 8.308932 9.962384 5.620154 7.047029 46 H 2.437110 6.043016 8.196269 5.637912 4.827683 47 H 5.827903 9.779870 11.618953 3.482952 8.843855 48 H 4.827373 7.962506 10.164661 3.483764 7.219927 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537180 3.649799 1.392184 3.572273 4.870705 18 C 3.659718 4.396519 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711234 4.804660 2.431639 4.632967 6.125348 21 C 4.792987 2.523422 3.431655 5.994500 5.375217 22 C 3.902108 4.471723 6.136363 4.769366 2.429429 23 C 5.049565 5.067011 2.784050 5.158042 6.496368 24 C 4.918915 5.538037 6.991664 5.288678 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147541 6.640075 8.275349 6.579055 4.716046 27 C 5.191281 5.842385 7.011928 5.292831 4.107536 28 C 7.333628 7.783401 9.376164 7.637271 5.959761 29 C 6.549447 7.112688 8.277436 6.556556 5.489251 30 C 7.510471 7.994369 9.381575 7.631560 6.287114 31 C 8.882117 9.323338 10.679017 8.929397 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718533 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727417 38 H 3.217453 2.426805 2.678851 3.754485 3.735694 39 H 3.715925 3.897551 2.124791 3.557366 4.884527 40 H 5.154607 5.039806 3.415750 5.645331 6.465171 41 H 5.586182 5.717896 3.413973 5.322752 6.973967 42 H 4.943877 2.859311 3.756698 6.230367 5.514564 43 H 4.933716 5.328004 7.129710 5.814390 3.485412 44 H 6.436312 4.443281 4.780870 7.211965 7.010661 45 H 6.334655 6.776602 8.535241 6.906705 4.843740 46 H 4.536220 5.281656 6.177592 4.507712 3.699361 47 H 8.271503 8.665050 10.352891 8.619774 6.853694 48 H 7.009061 7.574008 8.532559 6.864829 6.117855 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742951 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408843 4.183395 6.832181 4.136888 4.805307 22 C 6.630137 7.218193 1.368531 7.983885 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713649 1.466523 9.229009 9.082050 25 C 4.524885 4.138686 7.343685 5.119429 4.769641 26 C 9.089187 9.062411 2.503049 10.450086 10.429766 27 C 8.086106 7.495290 2.473957 9.374130 8.860155 28 C 10.280439 10.050630 3.768629 11.631392 11.428048 29 C 9.401594 8.657411 3.750136 10.671034 10.009288 30 C 10.425314 9.874095 4.258833 11.736607 11.242203 31 C 11.767866 11.088276 5.685661 13.063122 12.444251 32 H 2.762136 3.828113 4.305725 3.979551 4.794002 33 H 4.117597 4.453680 3.625856 5.440117 5.704313 34 H 2.948121 4.201324 4.645758 4.234730 5.203375 35 H 4.561421 3.783860 4.042500 5.577356 4.943077 36 H 3.386629 2.934398 5.317673 4.161623 3.785820 37 H 4.563280 4.567147 4.301566 5.516595 5.516060 38 H 3.950533 2.846109 4.892414 4.996623 4.154611 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402706 41 H 3.828666 2.159468 8.837179 3.391241 1.079588 42 H 3.350058 4.695224 7.061142 4.014588 5.210181 43 H 7.542372 8.249842 2.210084 8.887731 9.511550 44 H 5.392712 4.652197 8.082075 5.858652 5.164936 45 H 9.207305 9.450292 2.733279 10.574894 10.795512 46 H 7.330147 6.545263 2.659115 8.569896 7.894930 47 H 11.206155 11.074273 4.641329 12.567712 12.451898 48 H 9.742671 8.743344 4.614766 10.953852 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761720 8.799864 0.000000 24 C 7.889530 2.532271 9.736542 0.000000 25 C 2.086654 7.655501 5.204225 8.115852 0.000000 26 C 8.910452 3.019374 11.032940 1.398951 9.209994 27 C 8.126345 3.764534 9.687895 1.398626 8.015544 28 C 9.991249 4.399000 12.128453 2.417414 10.087854 29 C 9.296331 4.943704 10.913604 2.418031 9.005976 30 C 10.170452 5.203061 12.078945 2.792512 9.998663 31 C 11.424633 6.606481 13.343510 4.219360 11.110427 32 H 4.767749 4.222082 4.827326 5.677455 5.908663 33 H 3.239187 3.779415 6.088762 4.654257 3.879716 34 H 2.642706 4.402558 5.188255 5.930574 4.126457 35 H 6.314922 4.844169 5.705690 4.822749 6.493035 36 H 5.973247 5.788579 4.299584 6.342462 6.424440 37 H 6.864150 4.693260 5.910818 5.330199 7.509999 38 H 3.744629 5.589143 5.043356 5.593860 3.222442 39 H 4.669757 7.182495 3.363348 7.317105 4.217473 40 H 4.587824 8.500848 2.156270 9.957273 5.816613 41 H 5.637105 9.353545 2.136791 9.739874 5.278676 42 H 1.077124 6.819324 4.894601 8.231709 3.143079 43 H 7.507764 1.076271 9.767088 2.938356 8.439181 44 H 3.127449 8.503139 5.729775 8.726148 1.077030 45 H 9.004989 2.721329 11.277816 2.156389 9.523188 46 H 7.544366 4.025677 8.785929 2.139168 7.330896 47 H 10.825747 5.057555 13.115258 3.397043 10.980252 48 H 9.665481 5.881909 11.063436 3.397907 9.161463 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421262 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116869 8.060036 7.491152 8.366733 33 H 5.700696 4.999912 6.808023 6.231180 7.041227 34 H 6.923223 6.443580 8.159217 7.755435 8.531052 35 H 6.172967 4.573581 7.098134 5.754545 6.922975 36 H 7.650983 6.267254 8.691246 7.495992 8.627375 37 H 6.514726 5.462661 7.588448 6.702664 7.674082 38 H 6.891043 5.291638 7.754817 6.369219 7.531047 39 H 8.694438 6.920974 9.574781 7.990987 9.265929 40 H 11.121560 10.208028 12.351331 11.532259 12.544076 41 H 11.112941 9.385144 12.036473 10.454514 11.740947 42 H 9.187477 8.623304 10.347452 9.848589 10.652797 43 H 2.910398 4.307470 4.243384 5.305606 5.282749 44 H 9.823144 8.485961 10.599470 9.368277 10.394125 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358974 3.320348 0.000000 34 H 9.900637 2.562845 1.772889 0.000000 35 H 8.158432 3.051447 4.241236 4.684682 0.000000 36 H 9.896330 2.503581 4.718173 4.514447 1.770872 37 H 8.971561 2.478921 4.893475 4.822193 1.768347 38 H 8.703076 4.021760 2.542103 3.481319 3.451791 39 H 10.411932 4.275019 4.487694 4.651913 3.447652 40 H 13.897062 4.515764 6.118435 4.701824 6.460992 41 H 12.878490 5.762696 6.552190 6.205031 5.489077 42 H 11.953135 4.685809 3.631677 2.541025 6.706770 43 H 6.615916 5.155743 4.595135 5.162654 5.902283 44 H 11.418328 6.842989 4.766718 5.174416 7.102111 45 H 4.570566 6.835343 5.862769 6.895510 6.658339 46 H 4.585395 5.543554 4.556141 5.982385 3.686108 47 H 2.667185 8.938093 7.672383 8.974659 8.124957 48 H 2.667297 8.013394 6.747093 8.315358 5.951546 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791241 0.000000 39 H 3.055469 4.604987 2.384971 0.000000 40 H 4.984562 6.186022 5.968016 4.938624 0.000000 41 H 4.434155 6.199490 4.709917 2.494029 4.285750 42 H 6.207914 6.989132 4.556783 5.337872 4.230130 43 H 6.830528 5.666498 6.564172 8.234036 9.338807 44 H 7.101547 8.264565 3.739654 4.574146 6.584475 45 H 7.986009 6.764718 7.383888 9.193930 11.159243 46 H 5.410213 4.809924 4.430633 5.916710 9.453764 47 H 9.686117 8.518113 8.764749 10.624356 13.251028 48 H 7.716442 7.080897 6.490707 7.973180 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128121 0.000000 43 H 10.392405 7.465847 0.000000 44 H 5.474060 4.155701 9.290444 0.000000 45 H 11.551901 9.162449 2.247660 10.213620 0.000000 46 H 8.373062 8.100967 4.775007 7.773886 4.281633 47 H 13.082131 11.137049 4.691921 11.499544 2.448972 48 H 10.396496 10.303270 6.323596 9.415090 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648494276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250299374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1267 573. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003346 -0.000002095 2 9 0.000000364 -0.000003426 -0.000000975 3 9 0.000000057 -0.000000159 -0.000000614 4 8 -0.000000080 0.000001251 0.000000587 5 7 -0.000000561 -0.000001745 0.000002971 6 7 0.000000370 0.000000158 -0.000001487 7 7 -0.000000996 -0.000000319 0.000004084 8 7 -0.000001199 -0.000002094 0.000004978 9 7 -0.000000413 0.000005185 0.000000446 10 6 0.000000095 -0.000000327 0.000000034 11 6 0.000000429 -0.000000548 -0.000001892 12 6 -0.000000207 -0.000001783 0.000001364 13 6 -0.000000008 -0.000000341 -0.000000168 14 6 0.000000676 0.000000996 -0.000003171 15 6 0.000000477 -0.000001012 -0.000001654 16 6 0.000000189 -0.000001914 -0.000000510 17 6 -0.000000028 0.000001340 0.000000178 18 6 0.000000181 -0.000000662 -0.000001513 19 6 0.000000388 -0.000001816 -0.000000725 20 6 -0.000000178 0.000001418 -0.000000090 21 6 -0.000000492 -0.000003098 0.000003725 22 6 0.000000603 -0.000002426 -0.000001574 23 6 0.000000224 -0.000000156 -0.000000460 24 6 0.000000193 0.000000626 -0.000000973 25 6 -0.000001207 -0.000000530 0.000005332 26 6 0.000000230 -0.000000151 -0.000000912 27 6 -0.000000015 0.000002470 -0.000000529 28 6 0.000000182 0.000001087 -0.000000591 29 6 -0.000000282 0.000003630 -0.000000242 30 6 -0.000000183 0.000002985 -0.000000175 31 6 -0.000000213 0.000003954 0.000000247 32 1 0.000000665 -0.000001877 -0.000002458 33 1 -0.000000316 -0.000001662 0.000001745 34 1 0.000000034 -0.000003243 0.000000738 35 1 0.000000484 0.000002226 -0.000002657 36 1 0.000000692 0.000001338 -0.000003259 37 1 0.000000995 0.000000736 -0.000004507 38 1 -0.000000612 0.000001401 0.000001939 39 1 -0.000000282 0.000002604 0.000000421 40 1 0.000000421 -0.000003103 -0.000001095 41 1 -0.000000175 0.000002707 0.000000153 42 1 -0.000000451 -0.000004373 0.000003079 43 1 0.000000616 -0.000003406 -0.000001664 44 1 -0.000001478 0.000000372 0.000006283 45 1 0.000000392 -0.000001533 -0.000001343 46 1 -0.000000015 0.000002980 -0.000000499 47 1 0.000000118 0.000000518 -0.000000646 48 1 -0.000000347 0.000005065 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000052 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 19 20 104 DE= -3.37D-11 DEPred=-1.85D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 Eigenvalues --- 0.00119 0.00249 0.00345 0.00349 0.00632 Eigenvalues --- 0.00801 0.01006 0.01379 0.01517 0.01588 Eigenvalues --- 0.01766 0.01873 0.01959 0.02106 0.02124 Eigenvalues --- 0.02180 0.02184 0.02194 0.02225 0.02237 Eigenvalues --- 0.02239 0.02247 0.02259 0.02284 0.02293 Eigenvalues --- 0.02305 0.02318 0.02323 0.02334 0.02506 Eigenvalues --- 0.02542 0.02557 0.02968 0.03212 0.04099 Eigenvalues --- 0.04894 0.04967 0.05207 0.05569 0.05675 Eigenvalues --- 0.05755 0.05881 0.05973 0.06394 0.06587 Eigenvalues --- 0.07619 0.08247 0.08670 0.09325 0.12299 Eigenvalues --- 0.15008 0.15468 0.15540 0.15888 0.15997 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16085 0.16124 0.16748 0.17383 Eigenvalues --- 0.17924 0.19732 0.20438 0.21977 0.22135 Eigenvalues --- 0.22709 0.23164 0.23213 0.23963 0.24101 Eigenvalues --- 0.24253 0.24697 0.24737 0.25000 0.25030 Eigenvalues --- 0.25210 0.25918 0.26703 0.27189 0.28267 Eigenvalues --- 0.28917 0.29524 0.30150 0.30677 0.32444 Eigenvalues --- 0.33443 0.34063 0.34264 0.34908 0.34978 Eigenvalues --- 0.35069 0.35140 0.35429 0.35555 0.35809 Eigenvalues --- 0.35939 0.35941 0.35972 0.36052 0.36080 Eigenvalues --- 0.36167 0.36412 0.36591 0.36668 0.36893 Eigenvalues --- 0.37449 0.41683 0.42605 0.43078 0.43482 Eigenvalues --- 0.43925 0.44637 0.46044 0.46519 0.47099 Eigenvalues --- 0.47406 0.47634 0.48148 0.48348 0.48422 Eigenvalues --- 0.48691 0.50116 0.50533 0.51285 0.53119 Eigenvalues --- 0.53570 0.53999 0.56317 0.57338 0.61456 Eigenvalues --- 0.64545 0.66320 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.76095336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18682854D-03 Skip linear search -- no minimum in search direction. 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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 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D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000035 0.000004 NO Predicted change in Energy=-8.770856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568458 2.601295 2 9 0 -3.556834 -0.948626 1.732523 3 9 0 -6.924171 -0.956232 -1.508432 4 8 0 -0.782462 0.317863 -1.213065 5 7 0 -2.185511 1.986129 0.811769 6 7 0 1.563810 -1.043261 0.235928 7 7 0 -1.977165 2.728113 -0.296801 8 7 0 -3.799978 3.456474 0.806327 9 7 0 8.661250 0.770481 -1.745178 10 6 0 -1.503146 -0.183678 -0.114881 11 6 0 -0.863791 -1.545507 0.272734 12 6 0 -1.377436 0.813514 1.056462 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773885 -2.473141 -0.935636 15 6 0 0.492089 -1.363914 0.888202 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407404 -0.218021 -1.795944 18 6 0 2.656644 -0.934458 1.064372 19 6 0 -5.260752 -0.965000 0.137148 20 6 0 -4.734535 -0.403549 -2.158103 21 6 0 -3.281053 2.423675 1.445411 22 6 0 2.397080 -1.182598 2.384952 23 6 0 -5.637963 -0.774182 -1.179997 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970373 3.596938 -0.251956 26 6 0 5.120800 -0.537390 1.252843 27 6 0 4.031235 -0.254650 -0.876974 28 6 0 6.331901 -0.191534 0.686079 29 6 0 5.237734 0.091866 -1.455181 30 6 0 6.396811 0.125703 -0.674839 31 6 0 7.646044 0.481599 -1.265308 32 1 0 -1.518438 -1.986327 1.025279 33 1 0 -0.334411 1.113622 1.139822 34 1 0 -1.701166 0.378219 1.996732 35 1 0 -0.098826 -2.050053 -1.675085 36 1 0 -1.754765 -2.608262 -1.388281 37 1 0 -0.394646 -3.447283 -0.632352 38 1 0 -1.022494 1.255015 -1.303302 39 1 0 -2.679153 0.066373 -2.540516 40 1 0 -5.972092 -1.251205 0.896131 41 1 0 -5.068069 -0.265309 -3.175529 42 1 0 -3.649176 1.970921 2.350781 43 1 0 3.071652 -1.160837 3.223306 44 1 0 -3.091760 4.355836 -1.006498 45 1 0 5.088267 -0.786915 2.303828 46 1 0 3.129393 -0.282514 -1.469867 47 1 0 7.228763 -0.167798 1.287737 48 1 0 5.289337 0.337087 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521010 4.240003 6.279423 0.000000 5 N 4.941980 3.367655 6.041169 2.975166 0.000000 6 N 2.557707 5.335705 8.665805 3.075261 4.854504 7 N 5.853854 4.486861 6.286121 2.841859 1.350139 8 N 7.008939 4.507978 5.881383 4.799399 2.183677 9 N 9.329282 12.819178 15.682568 9.469514 11.210175 10 C 3.787834 2.866301 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145844 6.360434 2.804771 4.993115 15 C 1.743645 4.156817 7.804548 2.977948 4.289309 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249315 9.920273 4.310740 5.660398 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585654 21 C 5.786125 3.395718 5.781113 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030566 5.789290 23 C 7.460993 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622817 11.064993 5.108620 6.659111 25 C 6.973058 4.994422 6.159758 4.057465 2.083801 26 C 4.693866 8.700607 12.364522 6.454507 7.742408 27 C 4.962487 8.054183 10.995993 4.859259 6.820621 28 C 6.064790 9.972729 13.458235 7.381084 8.792288 29 C 6.276922 9.412147 12.207099 6.029299 7.989484 30 C 6.749111 10.296827 13.390819 7.201984 8.906596 31 C 8.172086 11.684905 14.643006 8.430257 10.160577 32 H 2.789243 2.394176 6.058278 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183853 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978228 6.914445 2.507558 5.179717 36 H 4.821290 3.967526 5.428295 3.088410 5.112161 37 H 3.909525 4.672832 7.043262 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410791 42 H 5.647603 2.985720 5.846995 4.863297 2.123937 43 H 2.442976 6.797375 11.061089 6.059879 6.584579 44 H 7.926616 5.987975 6.569427 4.656260 3.121360 45 H 4.423411 8.665467 12.603994 6.932137 7.926151 46 H 4.890312 7.443429 10.076186 3.965981 6.212955 47 H 6.762499 10.822968 14.448036 8.406521 9.669256 48 H 7.097244 9.893109 12.322247 6.207980 8.342712 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588683 10.913570 13.000267 0.000000 10 C 3.204398 2.955726 4.401678 10.338435 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422393 1.543451 13 C 4.635001 3.282229 4.147052 11.755468 1.526407 14 C 2.980258 5.376712 6.881279 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503996 4.073995 4.243761 12.872225 2.558087 17 C 5.433460 3.601766 4.519717 12.109175 2.540345 18 C 1.375662 6.061304 7.812480 6.845121 4.388412 19 C 6.825726 4.960780 4.704370 14.155466 3.846244 20 C 6.768291 4.568900 4.955908 13.453472 3.829488 21 C 6.079078 2.197296 1.320752 12.471228 3.520476 22 C 2.309125 6.451316 7.900416 7.753213 4.739069 23 C 7.344575 5.142718 5.022163 14.393503 4.310439 24 C 2.447950 6.832028 8.743928 5.378830 5.502998 25 C 6.506020 1.320352 1.352012 12.062887 4.057660 26 C 3.733926 7.965301 9.784202 4.820108 6.772920 27 C 2.819334 6.733078 8.828014 4.820966 5.587056 28 C 4.864440 8.861771 10.769280 3.501764 7.875885 29 C 4.200724 7.768295 9.905313 3.502154 6.878356 30 C 5.055085 8.777182 10.828776 2.586319 7.925818 31 C 6.447672 9.929299 12.006372 1.159471 9.245201 32 H 3.318539 4.917751 5.905713 10.904196 2.133013 33 H 3.012045 2.714610 4.196466 9.453195 2.150165 34 H 3.972543 3.295220 3.911232 11.024311 2.194048 35 H 2.725795 5.315891 7.083627 9.203220 2.808863 36 H 4.012508 5.451393 6.766108 10.956124 2.750176 37 H 3.220059 6.383767 7.831216 10.051725 3.485350 38 H 3.786855 2.023477 4.124485 9.705923 1.926968 39 H 5.190632 3.551323 4.893913 11.390042 2.707253 40 H 7.567623 5.763462 5.185401 15.006613 4.704598 41 H 7.498337 5.177001 5.595972 13.842434 4.699245 42 H 6.382251 3.221592 2.148243 13.029372 3.915001 43 H 3.348409 7.280498 8.624422 7.723952 5.746922 44 H 7.236588 2.096538 2.144005 12.309901 4.891407 45 H 4.094353 8.308973 9.962417 5.620155 7.047040 46 H 2.437114 6.042921 8.196174 5.637911 4.827646 47 H 5.827902 9.779886 11.618960 3.482953 8.843858 48 H 4.827375 7.962411 10.164561 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483203 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659718 4.396507 5.859852 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711231 4.804663 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375213 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158045 6.496366 24 C 4.918915 5.538016 6.991658 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147539 6.640074 8.275350 6.579050 4.716044 27 C 5.191283 5.842334 7.011911 5.292856 4.107538 28 C 7.333627 7.783392 9.376163 7.637270 5.959760 29 C 6.549449 7.112637 8.277419 6.556581 5.489252 30 C 7.510471 7.994336 9.381565 7.631572 6.287114 31 C 8.882117 9.323303 10.679006 8.929411 7.695621 32 H 1.090509 2.803563 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158872 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897555 2.124791 3.557360 4.884527 40 H 5.154608 5.039805 3.415750 5.645339 6.465168 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943877 2.859310 3.756706 6.230371 5.514557 43 H 4.933716 5.328008 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334650 6.776623 8.535249 6.906687 4.843736 46 H 4.536223 5.281584 6.177566 4.507752 3.699363 47 H 8.271501 8.665052 10.352894 8.619767 6.853692 48 H 7.009064 7.573941 8.532535 6.864864 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183408 6.832166 4.136893 4.805322 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229003 9.082049 25 C 4.524882 4.138696 7.343677 5.119426 4.769651 26 C 9.089185 9.062415 2.503048 10.450085 10.429770 27 C 8.086090 7.495278 2.473957 9.374117 8.860146 28 C 10.280436 10.050632 3.768628 11.631389 11.428051 29 C 9.401577 8.657398 3.750135 10.671021 10.009280 30 C 10.425303 9.874090 4.258832 11.736599 11.242200 31 C 11.767854 11.088270 5.685660 13.063113 12.444248 32 H 2.762134 3.828107 4.305725 3.979548 4.793995 33 H 4.117597 4.453682 3.625843 5.440117 5.704316 34 H 2.948121 4.201326 4.645742 4.234731 5.203378 35 H 4.561430 3.783865 4.042499 5.577366 4.943084 36 H 3.386639 2.934392 5.317674 4.161633 3.785817 37 H 4.563283 4.567142 4.301574 5.516598 5.516055 38 H 3.950529 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695237 7.061122 4.014597 5.210197 43 H 7.542369 8.249845 2.210084 8.887727 9.511551 44 H 5.392707 4.652206 8.082071 5.858647 5.164944 45 H 9.207309 9.450302 2.733278 10.574896 10.795520 46 H 7.330124 6.545242 2.659115 8.569879 7.894915 47 H 11.206155 11.074279 4.641328 12.567712 12.451903 48 H 9.742650 8.743326 4.614765 10.953835 10.057219 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761731 8.799863 0.000000 24 C 7.889503 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204228 8.115832 0.000000 26 C 8.910451 3.019373 11.032940 1.398951 9.210004 27 C 8.126281 3.764533 9.687886 1.398626 8.015478 28 C 9.991236 4.398999 12.128453 2.417414 10.087851 29 C 9.296262 4.943702 10.913595 2.418030 9.005903 30 C 10.170408 5.203059 12.078939 2.792512 9.998622 31 C 11.424583 6.606479 13.343504 4.219359 11.110379 32 H 4.767750 4.222082 4.827321 5.677456 5.908663 33 H 3.239186 3.779420 6.088763 4.654232 3.879717 34 H 2.642705 4.402554 5.188257 5.930551 4.126456 35 H 6.314927 4.844165 5.705699 4.822752 6.493042 36 H 5.973253 5.788577 4.299588 6.342467 6.424441 37 H 6.864153 4.693257 5.910817 5.330215 7.510002 38 H 3.744633 5.589156 5.043352 5.593855 3.222447 39 H 4.669771 7.182499 3.363347 7.317104 4.217488 40 H 4.587825 8.500844 2.156269 9.957266 5.816607 41 H 5.637122 9.353546 2.136792 9.739873 5.278690 42 H 1.077124 6.819316 4.894615 8.231679 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439191 44 H 3.127449 8.503149 5.729776 8.726130 1.077030 45 H 9.005015 2.721329 11.277820 2.156389 9.523229 46 H 7.544277 4.025675 8.785915 2.139168 7.330798 47 H 10.825748 5.057554 13.115261 3.397043 10.980268 48 H 9.665389 5.881906 11.063423 3.397907 9.161361 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116874 8.060035 7.491157 8.366735 33 H 5.700697 4.999849 6.808012 6.231117 7.041188 34 H 6.923217 6.443533 8.159203 7.755387 8.531019 35 H 6.172958 4.573605 7.098130 5.754567 6.922984 36 H 7.650977 6.267274 8.691244 7.496012 8.627384 37 H 6.514721 5.462707 7.588452 6.702710 7.674108 38 H 6.891057 5.291599 7.754823 6.369178 7.531029 39 H 8.694445 6.920963 9.574786 7.990975 9.265926 40 H 11.121557 10.208015 12.351327 11.532246 12.544066 41 H 11.112946 9.385138 12.036477 10.454508 11.740947 42 H 9.187469 8.623241 10.347433 9.848521 10.652750 43 H 2.910398 4.307466 4.243382 5.305602 5.282746 44 H 9.823158 8.485895 10.599471 9.368203 10.394085 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358932 3.320351 0.000000 34 H 9.900601 2.562848 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503583 4.718171 4.514449 1.770872 37 H 8.971591 2.478919 4.893474 4.822192 1.768347 38 H 8.703055 4.021760 2.542107 3.481320 3.451791 39 H 10.411928 4.275012 4.487698 4.651916 3.447654 40 H 13.897051 4.515763 6.118435 4.701825 6.461003 41 H 12.878489 5.762688 6.552193 6.205034 5.489082 42 H 11.953082 4.685810 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595143 5.162651 5.902277 44 H 11.418280 6.842989 4.766719 5.174416 7.102118 45 H 4.570566 6.835337 5.862797 6.895524 6.658319 46 H 4.585395 5.543561 4.556052 5.982321 3.686150 47 H 2.667186 8.938090 7.672386 8.974655 8.124947 48 H 2.667297 8.013400 6.747013 8.315298 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055455 4.604980 2.384970 0.000000 40 H 4.984575 6.186026 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207922 6.989134 4.556787 5.337887 4.230135 43 H 6.830526 5.666495 6.564187 8.234042 9.338802 44 H 7.101547 8.264567 3.739658 4.574160 6.584468 45 H 7.985992 6.764692 7.383920 9.193942 11.159244 46 H 5.410245 4.809994 4.430565 5.916689 9.453747 47 H 9.686109 8.518106 8.764766 10.624366 13.251026 48 H 7.716472 7.080960 6.490647 7.973161 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392407 7.465839 0.000000 44 H 5.474073 4.155702 9.290456 0.000000 45 H 11.551909 9.162466 2.247664 10.213667 0.000000 46 H 8.373050 8.100884 4.775003 7.773786 4.281633 47 H 13.082138 11.137044 4.691921 11.499564 2.448973 48 H 10.396486 10.303183 6.323592 9.414982 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653376296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255181460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1267 573. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003315 -0.000001991 2 9 0.000000398 -0.000003491 -0.000000844 3 9 0.000000132 -0.000000139 -0.000000638 4 8 -0.000000281 0.000001457 0.000000612 5 7 -0.000000511 -0.000001779 0.000002842 6 7 0.000000207 0.000000143 -0.000001130 7 7 -0.000000917 -0.000000177 0.000004009 8 7 -0.000001072 -0.000002265 0.000005135 9 7 -0.000000384 0.000005057 0.000000474 10 6 -0.000000064 -0.000000391 0.000000089 11 6 0.000000498 -0.000000666 -0.000001809 12 6 -0.000000154 -0.000001933 0.000001381 13 6 0.000000050 -0.000000267 -0.000000157 14 6 0.000000688 0.000001057 -0.000003145 15 6 0.000000709 -0.000000996 -0.000001999 16 6 0.000000245 -0.000001799 -0.000000727 17 6 -0.000000016 0.000001369 0.000000210 18 6 0.000000232 -0.000000601 -0.000001674 19 6 0.000000309 -0.000001858 -0.000000744 20 6 -0.000000089 0.000001440 -0.000000087 21 6 -0.000000755 -0.000002979 0.000003695 22 6 0.000000595 -0.000002483 -0.000001569 23 6 0.000000113 -0.000000210 -0.000000358 24 6 0.000000141 0.000000579 -0.000000980 25 6 -0.000001123 -0.000000740 0.000005272 26 6 0.000000306 -0.000000047 -0.000000990 27 6 0.000000003 0.000002448 -0.000000578 28 6 0.000000127 0.000001114 -0.000000778 29 6 -0.000000034 0.000003591 -0.000000030 30 6 -0.000000081 0.000002930 -0.000000290 31 6 -0.000000507 0.000004110 0.000000304 32 1 0.000000705 -0.000001875 -0.000002452 33 1 -0.000000316 -0.000001652 0.000001664 34 1 0.000000006 -0.000003236 0.000000751 35 1 0.000000460 0.000002215 -0.000002618 36 1 0.000000684 0.000001316 -0.000003264 37 1 0.000001002 0.000000731 -0.000004516 38 1 -0.000000513 0.000001470 0.000001892 39 1 -0.000000245 0.000002607 0.000000413 40 1 0.000000446 -0.000003101 -0.000001102 41 1 -0.000000218 0.000002710 0.000000158 42 1 -0.000000500 -0.000004350 0.000003130 43 1 0.000000636 -0.000003402 -0.000001611 44 1 -0.000001487 0.000000400 0.000006280 45 1 0.000000394 -0.000001514 -0.000001292 46 1 -0.000000062 0.000002950 -0.000000472 47 1 0.000000093 0.000000541 -0.000000657 48 1 -0.000000343 0.000005028 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000050 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 19 20 105 DE= 2.59D-11 DEPred=-8.77D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00130 0.00216 0.00326 0.00373 0.00634 Eigenvalues --- 0.00817 0.01005 0.01392 0.01520 0.01589 Eigenvalues --- 0.01770 0.01873 0.01959 0.02108 0.02124 Eigenvalues --- 0.02180 0.02188 0.02198 0.02225 0.02237 Eigenvalues --- 0.02238 0.02248 0.02259 0.02285 0.02294 Eigenvalues --- 0.02305 0.02317 0.02323 0.02334 0.02509 Eigenvalues --- 0.02543 0.02557 0.02965 0.03211 0.04106 Eigenvalues --- 0.04890 0.04963 0.05233 0.05571 0.05675 Eigenvalues --- 0.05755 0.05873 0.05980 0.06417 0.06622 Eigenvalues --- 0.07656 0.08283 0.08700 0.09347 0.12297 Eigenvalues --- 0.15133 0.15463 0.15569 0.15884 0.15996 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16037 0.16085 0.16125 0.16704 0.17392 Eigenvalues --- 0.17973 0.19699 0.20512 0.21979 0.22141 Eigenvalues --- 0.22709 0.23169 0.23269 0.24068 0.24108 Eigenvalues --- 0.24256 0.24695 0.24743 0.24994 0.25030 Eigenvalues --- 0.25198 0.25942 0.26732 0.27242 0.28224 Eigenvalues --- 0.28924 0.29519 0.30142 0.30664 0.32461 Eigenvalues --- 0.33482 0.34083 0.34248 0.34873 0.34978 Eigenvalues --- 0.35070 0.35136 0.35389 0.35554 0.35807 Eigenvalues --- 0.35939 0.35941 0.35964 0.36056 0.36083 Eigenvalues --- 0.36163 0.36415 0.36590 0.36664 0.36911 Eigenvalues --- 0.37505 0.41690 0.42656 0.43086 0.43457 Eigenvalues --- 0.43861 0.44671 0.46134 0.46558 0.47092 Eigenvalues --- 0.47431 0.47636 0.48148 0.48341 0.48476 Eigenvalues --- 0.48708 0.50181 0.50573 0.51127 0.53140 Eigenvalues --- 0.53552 0.54055 0.56311 0.57318 0.61449 Eigenvalues --- 0.64345 0.66378 1.28222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.89721404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34948 0.65052 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 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.740314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568446 2.601293 2 9 0 -3.556836 -0.948642 1.732517 3 9 0 -6.924168 -0.956234 -1.508443 4 8 0 -0.782463 0.317876 -1.213058 5 7 0 -2.185521 1.986127 0.811782 6 7 0 1.563812 -1.043259 0.235924 7 7 0 -1.977175 2.728117 -0.296784 8 7 0 -3.799992 3.456467 0.806344 9 7 0 8.661262 0.770451 -1.745184 10 6 0 -1.503148 -0.183673 -0.114878 11 6 0 -0.863788 -1.545502 0.272730 12 6 0 -1.377443 0.813513 1.056471 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773881 -2.473130 -0.935644 15 6 0 0.492091 -1.363908 0.888198 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407403 -0.218009 -1.795944 18 6 0 2.656646 -0.934452 1.064369 19 6 0 -5.260752 -0.965009 0.137140 20 6 0 -4.734533 -0.403539 -2.158106 21 6 0 -3.281066 2.423666 1.445424 22 6 0 2.397081 -1.182587 2.384949 23 6 0 -5.637962 -0.774182 -1.180004 24 6 0 3.953443 -0.572926 0.482729 25 6 0 -2.970385 3.596940 -0.251936 26 6 0 5.120797 -0.537353 1.252849 27 6 0 4.031248 -0.254692 -0.876986 28 6 0 6.331900 -0.191505 0.686084 29 6 0 5.237748 0.091816 -1.455195 30 6 0 6.396819 0.125688 -0.674844 31 6 0 7.646053 0.481576 -1.265313 32 1 0 -1.518434 -1.986328 1.025273 33 1 0 -0.334419 1.113624 1.139835 34 1 0 -1.701174 0.378211 1.996737 35 1 0 -0.098825 -2.050037 -1.675093 36 1 0 -1.754761 -2.608252 -1.388289 37 1 0 -0.394638 -3.447272 -0.632366 38 1 0 -1.022497 1.255028 -1.303290 39 1 0 -2.679152 0.066393 -2.540512 40 1 0 -5.972092 -1.251222 0.896119 41 1 0 -5.068067 -0.265291 -3.175531 42 1 0 -3.649190 1.970906 2.350791 43 1 0 3.071652 -1.160825 3.223304 44 1 0 -3.091773 4.355841 -1.006474 45 1 0 5.088257 -0.786842 2.303842 46 1 0 3.129411 -0.282583 -1.469887 47 1 0 7.228756 -0.167741 1.287750 48 1 0 5.289359 0.337004 -2.506105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941970 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075264 4.854513 7 N 5.853842 4.486865 6.286120 2.841858 1.350139 8 N 7.008930 4.507982 5.881381 4.799398 2.183677 9 N 9.329282 12.819189 15.682573 9.469526 11.210203 10 C 3.787828 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544483 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145840 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289311 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660404 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786116 3.395723 5.781111 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030561 5.789287 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064996 5.108624 6.659123 25 C 6.973047 4.994426 6.159756 4.057464 2.083800 26 C 4.693865 8.700607 12.364521 6.454502 7.742402 27 C 4.962488 8.054197 10.996001 4.859279 6.820661 28 C 6.064790 9.972732 13.458235 7.381082 8.792289 29 C 6.276922 9.412161 12.207107 6.029318 7.989526 30 C 6.749112 10.296836 13.390823 7.201993 8.906619 31 C 8.172087 11.684915 14.643011 8.430268 10.160603 32 H 2.789243 2.394174 6.058281 3.295624 4.033730 33 H 3.239396 3.871458 7.397465 2.523898 2.072549 34 H 3.183845 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914441 2.507558 5.179717 36 H 4.821293 3.967520 5.428293 3.088413 5.112160 37 H 3.909533 4.672828 7.043262 3.829354 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647596 2.985725 5.846992 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059874 6.584574 44 H 7.926605 5.987979 6.569426 4.656258 3.121360 45 H 4.423411 8.665462 12.603990 6.932124 7.926125 46 H 4.890314 7.443449 10.076197 3.966015 6.213016 47 H 6.762498 10.822968 14.448034 8.406515 9.669246 48 H 7.097245 9.893128 12.322258 6.208008 8.342770 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588683 10.913599 13.000301 0.000000 10 C 3.204402 2.955725 4.401677 10.338446 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573777 2.420059 3.593955 10.422415 1.543450 13 C 4.635004 3.282229 4.147052 11.755477 1.526407 14 C 2.980255 5.376712 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073997 4.243763 12.872234 2.558087 17 C 5.433462 3.601763 4.519712 12.109182 2.540345 18 C 1.375662 6.061308 7.812486 6.845122 4.388414 19 C 6.825728 4.960782 4.704371 14.155473 3.846244 20 C 6.768292 4.568897 4.955903 13.453478 3.829488 21 C 6.079087 2.197296 1.320752 12.471258 3.520476 22 C 2.309125 6.451311 7.900413 7.753214 4.739066 23 C 7.344577 5.142717 5.022161 14.393509 4.310439 24 C 2.447950 6.832039 8.743941 5.378830 5.503003 25 C 6.506028 1.320352 1.352012 12.062920 4.057659 26 C 3.733928 7.965291 9.784194 4.820108 6.772917 27 C 2.819334 6.733121 8.828059 4.820966 5.587073 28 C 4.864441 8.861769 10.769280 3.501764 7.875885 29 C 4.200724 7.768340 9.905362 3.502154 6.878373 30 C 5.055085 8.777205 10.828803 2.586319 7.925827 31 C 6.447673 9.929326 12.006402 1.159471 9.245211 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012056 2.714610 4.196466 9.453220 2.150165 34 H 3.972553 3.295220 3.911232 11.024332 2.194048 35 H 2.725793 5.315890 7.083626 9.203215 2.808862 36 H 4.012506 5.451393 6.766107 10.956119 2.750176 37 H 3.220052 6.383766 7.831215 10.051710 3.485350 38 H 3.786859 2.023476 4.124484 9.705940 1.926969 39 H 5.190633 3.551319 4.893907 11.390049 2.707253 40 H 7.567626 5.763465 5.185404 15.006621 4.704598 41 H 7.498339 5.176997 5.595965 13.842439 4.699245 42 H 6.382261 3.221592 2.148243 13.029403 3.915001 43 H 3.348409 7.280491 8.624418 7.723952 5.746919 44 H 7.236594 2.096538 2.144005 12.309936 4.891406 45 H 4.094355 8.308942 9.962387 5.620154 7.047030 46 H 2.437112 6.042988 8.196240 5.637911 4.827673 47 H 5.827903 9.779872 11.618947 3.482954 8.843854 48 H 4.827374 7.962477 10.164629 3.483763 7.219918 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538027 6.991662 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640070 8.275348 6.579055 4.716045 27 C 5.191283 5.842367 7.011924 5.292842 4.107538 28 C 7.333628 7.783394 9.376164 7.637273 5.959761 29 C 6.549449 7.112670 8.277432 6.556567 5.489252 30 C 7.510472 7.994355 9.381573 7.631567 6.287115 31 C 8.882118 9.323323 10.679015 8.929405 7.695622 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557364 4.884527 40 H 5.154607 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514561 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776604 8.535242 6.906700 4.843738 46 H 4.536223 5.281633 6.177587 4.507727 3.699363 47 H 8.271503 8.665046 10.352891 8.619774 6.853693 48 H 7.009064 7.573986 8.532554 6.864844 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183404 6.832173 4.136893 4.805318 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713649 1.466523 9.229006 9.082051 25 C 4.524884 4.138692 7.343681 5.119427 4.769647 26 C 9.089184 9.062412 2.503048 10.450084 10.429768 27 C 8.086102 7.495289 2.473957 9.374127 8.860154 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401590 8.657410 3.750136 10.671032 10.009289 30 C 10.425311 9.874096 4.258832 11.736605 11.242204 31 C 11.767863 11.088277 5.685661 13.063120 12.444253 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948121 4.201324 4.645750 4.234730 5.203376 35 H 4.561426 3.783863 4.042499 5.577362 4.943081 36 H 3.386634 2.934395 5.317674 4.161628 3.785818 37 H 4.563281 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695234 7.061131 4.014596 5.210193 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082074 5.858649 5.164940 45 H 9.207303 9.450294 2.733279 10.574892 10.795514 46 H 7.330142 6.545259 2.659115 8.569893 7.894929 47 H 11.206153 11.074275 4.641329 12.567711 12.451900 48 H 9.742667 8.743342 4.614766 10.953849 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889516 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204227 8.115843 0.000000 26 C 8.910445 3.019372 11.032939 1.398951 9.209994 27 C 8.126322 3.764534 9.687894 1.398626 8.015523 28 C 9.991238 4.398999 12.128453 2.417414 10.087849 29 C 9.296306 4.943703 10.913604 2.418031 9.005952 30 C 10.170432 5.203059 12.078944 2.792512 9.998647 31 C 11.424611 6.606479 13.343510 4.219359 11.110409 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779416 6.088763 4.654246 3.879717 34 H 2.642705 4.402555 5.188255 5.930563 4.126456 35 H 6.314927 4.844167 5.705695 4.822751 6.493040 36 H 5.973251 5.788579 4.299586 6.342465 6.424441 37 H 6.864152 4.693260 5.910817 5.330208 7.510001 38 H 3.744632 5.589149 5.043353 5.593860 3.222446 39 H 4.669766 7.182497 3.363347 7.317106 4.217482 40 H 4.587827 8.500845 2.156269 9.957270 5.816610 41 H 5.637117 9.353545 2.136792 9.739875 5.278684 42 H 1.077124 6.819317 4.894613 8.231693 3.143079 43 H 7.507760 1.076271 9.767087 2.938355 8.439184 44 H 3.127449 8.503143 5.729775 8.726141 1.077030 45 H 9.004988 2.721327 11.277815 2.156389 9.523196 46 H 7.544338 4.025677 8.785928 2.139168 7.330867 47 H 10.825738 5.057553 13.115258 3.397043 10.980252 48 H 9.665450 5.881908 11.063436 3.397907 9.161432 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700691 4.999890 6.808014 6.231157 7.041210 34 H 6.923216 6.443563 8.159207 7.755417 8.531037 35 H 6.172965 4.573591 7.098134 5.754555 6.922981 36 H 7.650982 6.267262 8.691247 7.496001 8.627380 37 H 6.514729 5.462680 7.588455 6.702684 7.674096 38 H 6.891048 5.291628 7.754820 6.369208 7.531043 39 H 8.694441 6.920973 9.574784 7.990986 9.265931 40 H 11.121558 10.208025 12.351329 11.532256 12.544073 41 H 11.112944 9.385145 12.036476 10.454516 11.740950 42 H 9.187466 8.623280 10.347436 9.848563 10.652774 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823146 8.485941 10.599467 9.368253 10.394111 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358957 3.320349 0.000000 34 H 9.900622 2.562846 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514448 1.770872 37 H 8.971577 2.478920 4.893475 4.822193 1.768347 38 H 8.703071 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275016 4.487696 4.651914 3.447654 40 H 13.897059 4.515764 6.118435 4.701824 6.460998 41 H 12.878493 5.762692 6.552192 6.205032 5.489080 42 H 11.953110 4.685811 3.631674 2.541024 6.706774 43 H 6.615913 5.155743 4.595137 5.162651 5.902280 44 H 11.418311 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835340 5.862772 6.895508 6.658333 46 H 4.585395 5.543558 4.556112 5.982364 3.686124 47 H 2.667186 8.938092 7.672378 8.974652 8.124956 48 H 2.667297 8.013398 6.747066 8.315337 5.951560 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055462 4.604983 2.384969 0.000000 40 H 4.984569 6.186024 5.968013 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337883 4.230136 43 H 6.830527 5.666498 6.564180 8.234038 9.338804 44 H 7.101547 8.264567 3.739657 4.574154 6.584471 45 H 7.986005 6.764714 7.383898 9.193934 11.159241 46 H 5.410225 4.809950 4.430615 5.916707 9.453761 47 H 9.686117 8.518116 8.764756 10.624361 13.251026 48 H 7.716455 7.080923 6.490691 7.973179 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465839 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551903 9.162443 2.247659 10.213631 0.000000 46 H 8.373062 8.100940 4.775006 7.773857 4.281633 47 H 13.082134 11.137037 4.691918 11.499546 2.448972 48 H 10.396497 10.303239 6.323594 9.415058 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649412095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251217264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 -0.000003273 -0.000002090 2 9 0.000000403 -0.000003470 -0.000000878 3 9 0.000000139 -0.000000143 -0.000000612 4 8 -0.000000216 0.000001424 0.000000595 5 7 -0.000000602 -0.000001801 0.000002994 6 7 0.000000414 0.000000211 -0.000001475 7 7 -0.000000937 -0.000000233 0.000004019 8 7 -0.000001038 -0.000002243 0.000005061 9 7 -0.000000376 0.000005104 0.000000480 10 6 0.000000022 -0.000000310 0.000000003 11 6 0.000000492 -0.000000672 -0.000001907 12 6 -0.000000239 -0.000001828 0.000001361 13 6 0.000000077 -0.000000266 -0.000000225 14 6 0.000000661 0.000001019 -0.000003150 15 6 0.000000339 -0.000001097 -0.000001653 16 6 0.000000280 -0.000001857 -0.000000481 17 6 -0.000000153 0.000001351 0.000000060 18 6 0.000000401 -0.000000631 -0.000001189 19 6 0.000000222 -0.000001853 -0.000000770 20 6 -0.000000054 0.000001426 -0.000000011 21 6 -0.000000622 -0.000003056 0.000003690 22 6 0.000000527 -0.000002474 -0.000001704 23 6 0.000000165 -0.000000158 -0.000000530 24 6 0.000000182 0.000000579 -0.000000944 25 6 -0.000001212 -0.000000582 0.000005238 26 6 0.000000251 -0.000000092 -0.000001015 27 6 -0.000000016 0.000002457 -0.000000506 28 6 0.000000055 0.000001041 -0.000000622 29 6 -0.000000165 0.000003637 -0.000000165 30 6 -0.000000093 0.000002927 -0.000000188 31 6 -0.000000343 0.000004104 0.000000200 32 1 0.000000664 -0.000001879 -0.000002426 33 1 -0.000000271 -0.000001663 0.000001665 34 1 0.000000005 -0.000003258 0.000000795 35 1 0.000000492 0.000002247 -0.000002650 36 1 0.000000667 0.000001326 -0.000003266 37 1 0.000001008 0.000000722 -0.000004500 38 1 -0.000000531 0.000001421 0.000001921 39 1 -0.000000257 0.000002588 0.000000446 40 1 0.000000429 -0.000003101 -0.000001074 41 1 -0.000000192 0.000002698 0.000000199 42 1 -0.000000475 -0.000004341 0.000003102 43 1 0.000000550 -0.000003409 -0.000001734 44 1 -0.000001482 0.000000369 0.000006301 45 1 0.000000402 -0.000001535 -0.000001357 46 1 -0.000000074 0.000002986 -0.000000508 47 1 0.000000116 0.000000516 -0.000000673 48 1 -0.000000337 0.000005072 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000025 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 19 20 106 DE= -5.14D-11 DEPred=-1.74D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00118 0.00258 0.00344 0.00361 0.00627 Eigenvalues --- 0.00801 0.01009 0.01387 0.01534 0.01591 Eigenvalues --- 0.01768 0.01873 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02185 0.02194 0.02225 0.02237 Eigenvalues --- 0.02239 0.02246 0.02259 0.02284 0.02292 Eigenvalues --- 0.02308 0.02318 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02557 0.02972 0.03216 0.04096 Eigenvalues --- 0.04893 0.04969 0.05210 0.05567 0.05675 Eigenvalues --- 0.05757 0.05888 0.05974 0.06410 0.06549 Eigenvalues --- 0.07644 0.08237 0.08642 0.09309 0.12324 Eigenvalues --- 0.14907 0.15507 0.15560 0.15884 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16091 0.16125 0.16770 0.17393 Eigenvalues --- 0.17926 0.19753 0.20559 0.21951 0.22130 Eigenvalues --- 0.22714 0.23161 0.23191 0.23899 0.24099 Eigenvalues --- 0.24285 0.24655 0.24742 0.25003 0.25036 Eigenvalues --- 0.25211 0.25920 0.26689 0.27180 0.28228 Eigenvalues --- 0.28924 0.29525 0.30176 0.30647 0.32379 Eigenvalues --- 0.33449 0.34073 0.34213 0.34901 0.34979 Eigenvalues --- 0.35069 0.35202 0.35393 0.35560 0.35809 Eigenvalues --- 0.35940 0.35941 0.35970 0.36056 0.36082 Eigenvalues --- 0.36167 0.36416 0.36595 0.36653 0.36912 Eigenvalues --- 0.37414 0.41669 0.42602 0.43078 0.43421 Eigenvalues --- 0.43971 0.44642 0.46035 0.46557 0.47130 Eigenvalues --- 0.47462 0.47631 0.48144 0.48332 0.48534 Eigenvalues --- 0.48750 0.50227 0.50582 0.51420 0.53064 Eigenvalues --- 0.53584 0.54061 0.56405 0.57290 0.61362 Eigenvalues --- 0.64520 0.66426 1.28187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.09008573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63364 0.36636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 -0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A17 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 -0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 -0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 0.00000 2.11743 A38 2.17898 0.00000 -0.00000 0.00000 -0.00000 2.17898 A39 2.07526 0.00000 -0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 -0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 -0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 -0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 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2.10871 A73 2.07321 0.00000 -0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 -0.00000 0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 0.00000 2.10084 A80 2.09206 0.00000 -0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A82 2.09414 0.00000 -0.00000 0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 -0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D4 3.13732 0.00000 -0.00000 0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 -0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 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3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000008 0.000004 NO Predicted change in Energy=-3.718269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568447 2.601295 2 9 0 -3.556837 -0.948638 1.732519 3 9 0 -6.924168 -0.956234 -1.508442 4 8 0 -0.782462 0.317873 -1.213058 5 7 0 -2.185520 1.986128 0.811778 6 7 0 1.563812 -1.043259 0.235926 7 7 0 -1.977172 2.728117 -0.296788 8 7 0 -3.799990 3.456468 0.806337 9 7 0 8.661258 0.770457 -1.745185 10 6 0 -1.503147 -0.183674 -0.114878 11 6 0 -0.863789 -1.545503 0.272733 12 6 0 -1.377443 0.813514 1.056469 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473133 -0.935640 15 6 0 0.492091 -1.363909 0.888201 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407402 -0.218012 -1.795944 18 6 0 2.656646 -0.934453 1.064371 19 6 0 -5.260752 -0.965008 0.137141 20 6 0 -4.734533 -0.403542 -2.158106 21 6 0 -3.281065 2.423668 1.445419 22 6 0 2.397081 -1.182588 2.384951 23 6 0 -5.637961 -0.774183 -1.180003 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970382 3.596939 -0.251943 26 6 0 5.120799 -0.537367 1.252846 27 6 0 4.031243 -0.254677 -0.876982 28 6 0 6.331901 -0.191517 0.686081 29 6 0 5.237743 0.091833 -1.455191 30 6 0 6.396817 0.125692 -0.674844 31 6 0 7.646050 0.481581 -1.265313 32 1 0 -1.518435 -1.986327 1.025277 33 1 0 -0.334418 1.113624 1.139833 34 1 0 -1.701173 0.378214 1.996737 35 1 0 -0.098825 -2.050041 -1.675090 36 1 0 -1.754762 -2.608255 -1.388285 37 1 0 -0.394639 -3.447275 -0.632360 38 1 0 -1.022496 1.255025 -1.303292 39 1 0 -2.679151 0.066388 -2.540513 40 1 0 -5.972092 -1.251219 0.896121 41 1 0 -5.068066 -0.265296 -3.175531 42 1 0 -3.649190 1.970910 2.350786 43 1 0 3.071653 -1.160826 3.223305 44 1 0 -3.091769 4.355839 -1.006482 45 1 0 5.088262 -0.786868 2.303836 46 1 0 3.129404 -0.282558 -1.469879 47 1 0 7.228760 -0.167764 1.287743 48 1 0 5.289351 0.337032 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941973 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075263 4.854511 7 N 5.853845 4.486864 6.286121 2.841858 1.350139 8 N 7.008933 4.507982 5.881380 4.799397 2.183677 9 N 9.329282 12.819187 15.682570 9.469522 11.210196 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145840 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310739 5.660404 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127034 4.585651 21 C 5.786119 3.395722 5.781110 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030562 5.789289 23 C 7.460994 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064995 5.108622 6.659121 25 C 6.973050 4.994426 6.159756 4.057463 2.083800 26 C 4.693866 8.700609 12.364522 6.454504 7.742407 27 C 4.962488 8.054194 10.995997 4.859272 6.820650 28 C 6.064791 9.972733 13.458235 7.381083 8.792292 29 C 6.276922 9.412157 12.207103 6.029312 7.989514 30 C 6.749112 10.296834 13.390821 7.201990 8.906614 31 C 8.172086 11.684913 14.643008 8.430264 10.160597 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978225 6.914440 2.507558 5.179716 36 H 4.821292 3.967520 5.428293 3.088414 5.112160 37 H 3.909531 4.672829 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937037 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749503 5.410787 42 H 5.647599 2.985723 5.846990 4.863296 2.123937 43 H 2.442975 6.797378 11.061090 6.059875 6.584576 44 H 7.926607 5.987979 6.569427 4.656258 3.121360 45 H 4.423411 8.665467 12.603993 6.932129 7.926137 46 H 4.890313 7.443443 10.076192 3.966003 6.212996 47 H 6.762499 10.822970 14.448034 8.406517 9.669253 48 H 7.097245 9.893122 12.322252 6.207998 8.342752 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913591 13.000293 0.000000 10 C 3.204401 2.955726 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573776 2.420059 3.593955 10.422410 1.543450 13 C 4.635003 3.282230 4.147051 11.755474 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243762 12.872231 2.558087 17 C 5.433461 3.601764 4.519712 12.109179 2.540344 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960782 4.704370 14.155471 3.846244 20 C 6.768292 4.568898 4.955902 13.453475 3.829488 21 C 6.079086 2.197296 1.320752 12.471252 3.520475 22 C 2.309125 6.451312 7.900415 7.753214 4.739067 23 C 7.344576 5.142718 5.022160 14.393506 4.310439 24 C 2.447950 6.832036 8.743939 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062911 4.057659 26 C 3.733927 7.965296 9.784200 4.820108 6.772919 27 C 2.819334 6.733107 8.828045 4.820966 5.587067 28 C 4.864440 8.861771 10.769284 3.501764 7.875886 29 C 4.200724 7.768326 9.905347 3.502154 6.878368 30 C 5.055085 8.777199 10.828797 2.586319 7.925825 31 C 6.447672 9.929318 12.006395 1.159471 9.245208 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012054 2.714610 4.196466 9.453215 2.150165 34 H 3.972552 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012507 5.451394 6.766106 10.956119 2.750176 37 H 3.220053 6.383766 7.831215 10.051712 3.485350 38 H 3.786858 2.023475 4.124483 9.705935 1.926969 39 H 5.190632 3.551320 4.893907 11.390045 2.707253 40 H 7.567625 5.763465 5.185403 15.006619 4.704598 41 H 7.498338 5.176998 5.595965 13.842435 4.699245 42 H 6.382260 3.221592 2.148243 13.029397 3.915001 43 H 3.348409 7.280492 8.624420 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309926 4.891406 45 H 4.094354 8.308954 9.962402 5.620154 7.047035 46 H 2.437113 6.042965 8.196218 5.637911 4.827664 47 H 5.827902 9.779879 11.618956 3.482953 8.843857 48 H 4.827374 7.962455 10.164607 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538026 6.991661 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640075 8.275350 6.579053 4.716045 27 C 5.191282 5.842358 7.011919 5.292846 4.107537 28 C 7.333627 7.783396 9.376164 7.637271 5.959760 29 C 6.549449 7.112661 8.277428 6.556571 5.489252 30 C 7.510472 7.994351 9.381570 7.631568 6.287114 31 C 8.882117 9.323319 10.679012 8.929405 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328006 7.129711 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334652 6.776613 8.535245 6.906695 4.843737 46 H 4.536223 5.281617 6.177579 4.507735 3.699362 47 H 8.271502 8.665051 10.352893 8.619770 6.853693 48 H 7.009063 7.573973 8.532547 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183404 6.832173 4.136892 4.805317 22 C 6.630137 7.218194 1.368531 7.983884 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885414 7.713648 1.466523 9.229006 9.082050 25 C 4.524884 4.138693 7.343681 5.119427 4.769647 26 C 9.089186 9.062413 2.503048 10.450085 10.429768 27 C 8.086098 7.495284 2.473957 9.374123 8.860150 28 C 10.280438 10.050631 3.768628 11.631390 11.428049 29 C 9.401585 8.657405 3.750136 10.671028 10.009284 30 C 10.425309 9.874093 4.258832 11.736603 11.242201 31 C 11.767860 11.088273 5.685660 13.063117 12.444250 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948120 4.201325 4.645750 4.234730 5.203376 35 H 4.561426 3.783863 4.042500 5.577362 4.943080 36 H 3.386634 2.934394 5.317674 4.161628 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695233 7.061131 4.014594 5.210192 43 H 7.542371 8.249843 2.210084 8.887729 9.511551 44 H 5.392709 4.652202 8.082073 5.858649 5.164941 45 H 9.207307 9.450297 2.733279 10.574895 10.795516 46 H 7.330136 6.545252 2.659115 8.569888 7.894922 47 H 11.206155 11.074276 4.641329 12.567712 12.451901 48 H 9.742660 8.743335 4.614766 10.953844 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761728 8.799864 0.000000 24 C 7.889515 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204227 8.115841 0.000000 26 C 8.910451 3.019373 11.032940 1.398951 9.210000 27 C 8.126311 3.764533 9.687891 1.398626 8.015509 28 C 9.991241 4.398999 12.128453 2.417414 10.087852 29 C 9.296294 4.943703 10.913600 2.418031 9.005937 30 C 10.170428 5.203059 12.078942 2.792512 9.998641 31 C 11.424605 6.606479 13.343507 4.219359 11.110401 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654244 3.879717 34 H 2.642705 4.402556 5.188255 5.930562 4.126456 35 H 6.314926 4.844167 5.705695 4.822751 6.493040 36 H 5.973251 5.788578 4.299586 6.342465 6.424441 37 H 6.864152 4.693259 5.910817 5.330209 7.510001 38 H 3.744632 5.589151 5.043352 5.593858 3.222445 39 H 4.669766 7.182497 3.363347 7.317105 4.217482 40 H 4.587826 8.500846 2.156269 9.957269 5.816609 41 H 5.637116 9.353545 2.136792 9.739873 5.278684 42 H 1.077124 6.819319 4.894611 8.231692 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439186 44 H 3.127449 8.503144 5.729776 8.726138 1.077030 45 H 9.005002 2.721329 11.277818 2.156389 9.523210 46 H 7.544318 4.025676 8.785922 2.139168 7.330843 47 H 10.825747 5.057554 13.115259 3.397043 10.980260 48 H 9.665431 5.881907 11.063430 3.397907 9.161408 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700696 4.999879 6.808017 6.231147 7.041206 34 H 6.923220 6.443556 8.159210 7.755410 8.531035 35 H 6.172963 4.573595 7.098132 5.754558 6.922981 36 H 7.650980 6.267266 8.691245 7.496004 8.627381 37 H 6.514724 5.462687 7.588452 6.702691 7.674097 38 H 6.891052 5.291618 7.754821 6.369198 7.531039 39 H 8.694441 6.920968 9.574784 7.990981 9.265928 40 H 11.121559 10.208022 12.351329 11.532253 12.544071 41 H 11.112944 9.385141 12.036476 10.454511 11.740947 42 H 9.187472 8.623270 10.347440 9.848552 10.652771 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823152 8.485925 10.599471 9.368237 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358952 3.320349 0.000000 34 H 9.900618 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971579 2.478920 4.893475 4.822193 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411930 4.275015 4.487697 4.651914 3.447652 40 H 13.897057 4.515764 6.118435 4.701824 6.460998 41 H 12.878490 5.762692 6.552192 6.205032 5.489079 42 H 11.953105 4.685810 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162653 5.902280 44 H 11.418302 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835339 5.862784 6.895518 6.658328 46 H 4.585395 5.543558 4.556094 5.982351 3.686132 47 H 2.667185 8.938091 7.672385 8.974657 8.124952 48 H 2.667297 8.013398 6.747050 8.315326 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055461 4.604982 2.384969 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337882 4.230134 43 H 6.830527 5.666497 6.564181 8.234039 9.338805 44 H 7.101547 8.264566 3.739656 4.574155 6.584471 45 H 7.986000 6.764704 7.383906 9.193936 11.159244 46 H 5.410232 4.809964 4.430597 5.916699 9.453756 47 H 9.686113 8.518110 8.764760 10.624362 13.251027 48 H 7.716460 7.080933 6.490676 7.973171 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392406 7.465842 0.000000 44 H 5.474067 4.155702 9.290450 0.000000 45 H 11.551905 9.162457 2.247662 10.213646 0.000000 46 H 8.373056 8.100923 4.775005 7.773832 4.281633 47 H 13.082135 11.137045 4.691920 11.499555 2.448972 48 H 10.396491 10.303223 6.323593 9.415032 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650695278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252500431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003299 -0.000002040 2 9 0.000000402 -0.000003471 -0.000000882 3 9 0.000000144 -0.000000144 -0.000000612 4 8 -0.000000213 0.000001393 0.000000632 5 7 -0.000000581 -0.000001788 0.000002997 6 7 0.000000345 0.000000157 -0.000001395 7 7 -0.000000927 -0.000000241 0.000003996 8 7 -0.000001046 -0.000002284 0.000005090 9 7 -0.000000453 0.000005081 0.000000512 10 6 0.000000018 -0.000000321 -0.000000004 11 6 0.000000477 -0.000000638 -0.000001890 12 6 -0.000000215 -0.000001856 0.000001342 13 6 0.000000045 -0.000000280 -0.000000174 14 6 0.000000673 0.000001012 -0.000003157 15 6 0.000000469 -0.000001049 -0.000001757 16 6 0.000000254 -0.000001855 -0.000000572 17 6 -0.000000110 0.000001356 0.000000107 18 6 0.000000337 -0.000000595 -0.000001354 19 6 0.000000282 -0.000001848 -0.000000757 20 6 -0.000000077 0.000001428 -0.000000033 21 6 -0.000000668 -0.000003016 0.000003701 22 6 0.000000545 -0.000002480 -0.000001678 23 6 0.000000129 -0.000000174 -0.000000482 24 6 0.000000184 0.000000590 -0.000000948 25 6 -0.000001198 -0.000000575 0.000005253 26 6 0.000000195 -0.000000093 -0.000001006 27 6 -0.000000040 0.000002437 -0.000000491 28 6 0.000000060 0.000001040 -0.000000514 29 6 -0.000000280 0.000003602 -0.000000212 30 6 -0.000000177 0.000002910 -0.000000172 31 6 -0.000000074 0.000004173 0.000000085 32 1 0.000000673 -0.000001872 -0.000002435 33 1 -0.000000290 -0.000001653 0.000001671 34 1 0.000000010 -0.000003251 0.000000787 35 1 0.000000485 0.000002238 -0.000002639 36 1 0.000000681 0.000001326 -0.000003261 37 1 0.000001005 0.000000727 -0.000004507 38 1 -0.000000531 0.000001434 0.000001922 39 1 -0.000000257 0.000002595 0.000000441 40 1 0.000000431 -0.000003102 -0.000001087 41 1 -0.000000198 0.000002704 0.000000179 42 1 -0.000000464 -0.000004341 0.000003093 43 1 0.000000585 -0.000003407 -0.000001683 44 1 -0.000001482 0.000000383 0.000006286 45 1 0.000000403 -0.000001511 -0.000001341 46 1 -0.000000046 0.000002964 -0.000000500 47 1 0.000000144 0.000000542 -0.000000661 48 1 -0.000000321 0.000005053 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000022 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 19 20 107 DE= 7.59D-11 DEPred=-3.72D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00131 0.00230 0.00334 0.00366 0.00629 Eigenvalues --- 0.00819 0.01007 0.01391 0.01527 0.01592 Eigenvalues --- 0.01771 0.01872 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02199 0.02225 0.02238 Eigenvalues --- 0.02238 0.02247 0.02259 0.02285 0.02294 Eigenvalues --- 0.02306 0.02318 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02555 0.02966 0.03240 0.04106 Eigenvalues --- 0.04890 0.04974 0.05219 0.05576 0.05678 Eigenvalues --- 0.05757 0.05878 0.05971 0.06431 0.06628 Eigenvalues --- 0.07664 0.08290 0.08634 0.09343 0.12313 Eigenvalues --- 0.15133 0.15474 0.15595 0.15894 0.15998 Eigenvalues --- 0.15999 0.16001 0.16006 0.16006 0.16015 Eigenvalues --- 0.16038 0.16095 0.16129 0.16732 0.17400 Eigenvalues --- 0.17953 0.19799 0.20502 0.21970 0.22145 Eigenvalues --- 0.22751 0.23172 0.23273 0.24063 0.24112 Eigenvalues --- 0.24320 0.24678 0.24746 0.25000 0.25038 Eigenvalues --- 0.25224 0.25923 0.26809 0.27284 0.28247 Eigenvalues --- 0.28949 0.29534 0.30186 0.30678 0.32453 Eigenvalues --- 0.33449 0.34073 0.34263 0.34883 0.34978 Eigenvalues --- 0.35070 0.35182 0.35381 0.35563 0.35816 Eigenvalues --- 0.35938 0.35941 0.35970 0.36054 0.36085 Eigenvalues --- 0.36174 0.36415 0.36590 0.36666 0.36885 Eigenvalues --- 0.37398 0.41661 0.42587 0.43074 0.43408 Eigenvalues --- 0.43865 0.44657 0.46085 0.46618 0.47123 Eigenvalues --- 0.47459 0.47646 0.48148 0.48345 0.48508 Eigenvalues --- 0.48777 0.50303 0.50575 0.51671 0.53115 Eigenvalues --- 0.53561 0.54138 0.56451 0.57296 0.61435 Eigenvalues --- 0.64488 0.66500 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.03024160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30774368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 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0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.963945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568438 2.601289 2 9 0 -3.556836 -0.948655 1.732514 3 9 0 -6.924167 -0.956233 -1.508447 4 8 0 -0.782465 0.317888 -1.213053 5 7 0 -2.185528 1.986125 0.811793 6 7 0 1.563815 -1.043258 0.235920 7 7 0 -1.977179 2.728122 -0.296768 8 7 0 -3.800004 3.456458 0.806356 9 7 0 8.661271 0.770428 -1.745186 10 6 0 -1.503149 -0.183669 -0.114876 11 6 0 -0.863787 -1.545499 0.272725 12 6 0 -1.377448 0.813512 1.056477 13 6 0 -2.968399 -0.395088 -0.486710 14 6 0 -0.773879 -2.473121 -0.935654 15 6 0 0.492093 -1.363906 0.888193 16 6 0 -3.929420 -0.769901 0.444901 17 6 0 -3.407404 -0.217997 -1.795943 18 6 0 2.656648 -0.934449 1.064366 19 6 0 -5.260751 -0.965016 0.137135 20 6 0 -4.734534 -0.403528 -2.158106 21 6 0 -3.281077 2.423656 1.445432 22 6 0 2.397080 -1.182579 2.384947 23 6 0 -5.637961 -0.774180 -1.180007 24 6 0 3.953446 -0.572926 0.482727 25 6 0 -2.970394 3.596939 -0.251920 26 6 0 5.120793 -0.537318 1.252855 27 6 0 4.031259 -0.254732 -0.876998 28 6 0 6.331897 -0.191475 0.686091 29 6 0 5.237762 0.091770 -1.455207 30 6 0 6.396825 0.125677 -0.674847 31 6 0 7.646061 0.481559 -1.265315 32 1 0 -1.518431 -1.986330 1.025266 33 1 0 -0.334424 1.113625 1.139843 34 1 0 -1.701177 0.378205 1.996742 35 1 0 -0.098824 -2.050022 -1.675101 36 1 0 -1.754758 -2.608243 -1.388299 37 1 0 -0.394632 -3.447263 -0.632381 38 1 0 -1.022499 1.255040 -1.303279 39 1 0 -2.679154 0.066412 -2.540509 40 1 0 -5.972090 -1.251236 0.896113 41 1 0 -5.068068 -0.265274 -3.175530 42 1 0 -3.649203 1.970891 2.350796 43 1 0 3.071651 -1.160819 3.223302 44 1 0 -3.091781 4.355844 -1.006455 45 1 0 5.088246 -0.786771 2.303856 46 1 0 3.129428 -0.282651 -1.469906 47 1 0 7.228747 -0.167682 1.287764 48 1 0 5.289379 0.336925 -2.506124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.520997 4.240004 6.279423 0.000000 5 N 4.941961 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335711 8.665808 3.075267 4.854519 7 N 5.853832 4.486868 6.286122 2.841857 1.350139 8 N 7.008921 4.507985 5.881373 4.799394 2.183677 9 N 9.329283 12.819196 15.682580 9.469536 11.210224 10 C 3.787823 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344133 2.384609 3.809194 12 C 3.544474 2.883053 6.362148 2.398002 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822972 14 C 3.954018 4.145837 6.360432 2.804773 4.993115 15 C 1.743645 4.156818 7.804550 2.977946 4.289311 16 C 5.209061 1.352301 3.580335 3.719599 3.281988 17 C 6.196664 3.606410 3.604895 2.741759 3.626489 18 C 2.533757 6.249320 9.920275 4.310740 5.660407 19 C 6.519253 2.334272 2.339866 4.850145 4.315251 20 C 7.350509 4.101348 2.349901 4.127035 4.585648 21 C 5.786109 3.395724 5.781104 4.212466 1.339089 22 C 1.710648 5.994123 10.104227 5.030557 5.789283 23 C 7.460991 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622826 11.064998 5.108627 6.659131 25 C 6.973038 4.994429 6.159753 4.057461 2.083800 26 C 4.693865 8.700604 12.364519 6.454497 7.742391 27 C 4.962489 8.054208 10.996009 4.859297 6.820696 28 C 6.064790 9.972731 13.458235 7.381080 8.792284 29 C 6.276923 9.412173 12.207115 6.029336 7.989561 30 C 6.749112 10.296842 13.390828 7.202001 8.906635 31 C 8.172087 11.684922 14.643016 8.430277 10.160622 32 H 2.789244 2.394172 6.058283 3.295624 4.033731 33 H 3.239386 3.871460 7.397464 2.523897 2.072549 34 H 3.183837 2.296485 6.430140 3.339229 2.055263 35 H 4.385297 4.978222 6.914439 2.507558 5.179716 36 H 4.821296 3.967516 5.428293 3.088415 5.112160 37 H 3.909540 4.672826 7.043263 3.829354 5.900394 38 H 5.132289 4.527160 6.305673 0.971603 2.522033 39 H 6.390074 4.478773 4.486769 2.328692 3.894469 40 H 6.937034 2.573825 2.602958 5.817469 4.982537 41 H 8.298025 5.180707 2.588763 4.749504 5.410783 42 H 5.647590 2.985725 5.846983 4.863294 2.123937 43 H 2.442975 6.797374 11.061089 6.059870 6.584569 44 H 7.926595 5.987983 6.569424 4.656256 3.121360 45 H 4.423410 8.665453 12.603986 6.932111 7.926095 46 H 4.890316 7.443466 10.076209 3.966047 6.213071 47 H 6.762497 10.822963 14.448031 8.406508 9.669230 48 H 7.097247 9.893143 12.322270 6.208034 8.342821 6 7 8 9 10 6 N 0.000000 7 N 5.200548 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588684 10.913621 13.000328 0.000000 10 C 3.204406 2.955725 4.401675 10.338455 0.000000 11 C 2.479284 4.452842 5.824579 10.008108 1.553577 12 C 3.573784 2.420058 3.593955 10.422430 1.543450 13 C 4.635006 3.282230 4.147047 11.755485 1.526406 14 C 2.980252 5.376712 6.881275 10.009895 2.539114 15 C 1.294938 4.924035 6.454820 8.844521 2.525885 16 C 5.504000 4.074000 4.243761 12.872241 2.558087 17 C 5.433465 3.601761 4.519703 12.109190 2.540345 18 C 1.375662 6.061309 7.812489 6.845122 4.388416 19 C 6.825730 4.960784 4.704367 14.155480 3.846244 20 C 6.768295 4.568896 4.955893 13.453486 3.829487 21 C 6.079094 2.197296 1.320752 12.471283 3.520474 22 C 2.309125 6.451304 7.900410 7.753214 4.739064 23 C 7.344578 5.142719 5.022154 14.393516 4.310439 24 C 2.447951 6.832046 8.743950 5.378831 5.503006 25 C 6.506033 1.320352 1.352013 12.062945 4.057658 26 C 3.733929 7.965277 9.784182 4.820108 6.772914 27 C 2.819333 6.733158 8.828098 4.820967 5.587088 28 C 4.864442 8.861761 10.769276 3.501764 7.875884 29 C 4.200724 7.768378 9.905403 3.502154 6.878388 30 C 5.055086 8.777221 10.828823 2.586319 7.925835 31 C 6.447674 9.929345 12.006426 1.159471 9.245220 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012064 2.714608 4.196467 9.453238 2.150165 34 H 3.972558 3.295220 3.911232 11.024346 2.194048 35 H 2.725792 5.315889 7.083621 9.203212 2.808862 36 H 4.012505 5.451394 6.766102 10.956116 2.750177 37 H 3.220047 6.383766 7.831213 10.051699 3.485351 38 H 3.786862 2.023474 4.124480 9.705953 1.926969 39 H 5.190636 3.551315 4.893897 11.390058 2.707253 40 H 7.567627 5.763468 5.185403 15.006627 4.704597 41 H 7.498341 5.176995 5.595953 13.842446 4.699245 42 H 6.382268 3.221592 2.148243 13.029427 3.914999 43 H 3.348408 7.280483 8.624414 7.723953 5.746916 44 H 7.236599 2.096538 2.144005 12.309962 4.891405 45 H 4.094357 8.308908 9.962354 5.620154 7.047020 46 H 2.437111 6.043049 8.196300 5.637911 4.827699 47 H 5.827904 9.779852 11.618929 3.482954 8.843849 48 H 4.827374 7.962534 10.164689 3.483764 7.219939 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064928 1.389943 3.842438 4.483204 17 C 3.537180 3.649799 1.392184 3.572273 4.870705 18 C 3.659718 4.396516 5.859855 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711234 4.804660 2.431639 4.632968 6.125348 21 C 4.792987 2.523421 3.431656 5.994501 5.375216 22 C 3.902107 4.471719 6.136361 4.769367 2.429429 23 C 5.049565 5.067011 2.784050 5.158043 6.496367 24 C 4.918915 5.538034 6.991665 5.288680 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147542 6.640062 8.275345 6.579062 4.716046 27 C 5.191283 5.842395 7.011936 5.292829 4.107538 28 C 7.333629 7.783391 9.376163 7.637278 5.959761 29 C 6.549449 7.112697 8.277445 6.556555 5.489252 30 C 7.510473 7.994368 9.381579 7.631564 6.287115 31 C 8.882119 9.323338 10.679022 8.929401 7.695623 32 H 1.090509 2.803563 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193911 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217452 2.426805 2.678850 3.754483 3.735695 39 H 3.715925 3.897551 2.124791 3.557367 4.884528 40 H 5.154607 5.039806 3.415750 5.645333 6.465170 41 H 5.586182 5.717897 3.413973 5.322753 6.973968 42 H 4.943877 2.859311 3.756700 6.230368 5.514563 43 H 4.933715 5.328000 7.129708 5.814391 3.485412 44 H 6.436312 4.443281 4.780869 7.211965 7.010662 45 H 6.334655 6.776581 8.535233 6.906715 4.843739 46 H 4.536223 5.281677 6.177606 4.507703 3.699363 47 H 8.271504 8.665034 10.352887 8.619783 6.853694 48 H 7.009063 7.574024 8.532572 6.864825 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742952 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408844 4.183396 6.832178 4.136889 4.805309 22 C 6.630134 7.218192 1.368531 7.983882 8.491535 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713652 1.466523 9.229009 9.082053 25 C 4.524885 4.138686 7.343683 5.119428 4.769641 26 C 9.089182 9.062410 2.503048 10.450082 10.429766 27 C 8.086113 7.495300 2.473958 9.374136 8.860164 28 C 10.280436 10.050631 3.768629 11.631389 11.428049 29 C 9.401601 8.657422 3.750136 10.671041 10.009299 30 C 10.425317 9.874102 4.258833 11.736610 11.242210 31 C 11.767869 11.088284 5.685661 13.063126 12.444259 32 H 2.762135 3.828112 4.305725 3.979550 4.794000 33 H 4.117597 4.453680 3.625853 5.440117 5.704313 34 H 2.948122 4.201324 4.645753 4.234731 5.203376 35 H 4.561423 3.783863 4.042500 5.577359 4.943081 36 H 3.386632 2.934397 5.317674 4.161626 3.785820 37 H 4.563280 4.567147 4.301569 5.516595 5.516059 38 H 3.950532 2.846108 4.892415 4.996622 4.154610 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350059 4.695225 7.061137 4.014590 5.210183 43 H 7.542368 8.249841 2.210084 8.887727 9.511549 44 H 5.392711 4.652196 8.082075 5.858650 5.164935 45 H 9.207296 9.450287 2.733279 10.574885 10.795508 46 H 7.330159 6.545278 2.659116 8.569908 7.894944 47 H 11.206149 11.074272 4.641329 12.567707 12.451897 48 H 9.742682 8.743359 4.614766 10.953863 10.057247 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761722 8.799862 0.000000 24 C 7.889526 2.532270 9.736544 0.000000 25 C 2.086654 7.655497 5.204224 8.115851 0.000000 26 C 8.910435 3.019371 11.032937 1.398951 9.209980 27 C 8.126359 3.764535 9.687903 1.398626 8.015562 28 C 9.991235 4.398998 12.128453 2.417414 10.087842 29 C 9.296344 4.943704 10.913613 2.418031 9.005994 30 C 10.170451 5.203060 12.078950 2.792512 9.998666 31 C 11.424633 6.606480 13.343516 4.219360 11.110431 32 H 4.767750 4.222082 4.827325 5.677455 5.908663 33 H 3.239187 3.779411 6.088762 4.654254 3.879716 34 H 2.642706 4.402552 5.188255 5.930569 4.126457 35 H 6.314923 4.844170 5.705693 4.822750 6.493037 36 H 5.973248 5.788580 4.299586 6.342464 6.424439 37 H 6.864151 4.693263 5.910818 5.330203 7.509999 38 H 3.744630 5.589143 5.043355 5.593863 3.222443 39 H 4.669758 7.182495 3.363347 7.317109 4.217473 40 H 4.587825 8.500844 2.156269 9.957272 5.816612 41 H 5.637107 9.353544 2.136792 9.739877 5.278676 42 H 1.077124 6.819316 4.894604 8.231704 3.143079 43 H 7.507757 1.076271 9.767085 2.938355 8.439178 44 H 3.127448 8.503137 5.729773 8.726148 1.077030 45 H 9.004960 2.721326 11.277810 2.156389 9.523161 46 H 7.544393 4.025679 8.785942 2.139168 7.330930 47 H 10.825724 5.057552 13.115255 3.397044 10.980231 48 H 9.665503 5.881909 11.063449 3.397907 9.161494 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116870 8.060037 7.491154 8.366734 33 H 5.700681 4.999923 6.808010 6.231189 7.041225 34 H 6.923209 6.443587 8.159205 7.755441 8.531049 35 H 6.172973 4.573578 7.098140 5.754543 6.922978 36 H 7.650989 6.267251 8.691252 7.495991 8.627378 37 H 6.514738 5.462656 7.588460 6.702660 7.674087 38 H 6.891037 5.291653 7.754813 6.369234 7.531053 39 H 8.694439 6.920986 9.574784 7.990999 9.265938 40 H 11.121555 10.208033 12.351328 11.532266 12.544077 41 H 11.112942 9.385154 12.036476 10.454526 11.740955 42 H 9.187459 8.623314 10.347435 9.848598 10.652793 43 H 2.910394 4.307470 4.243380 5.305606 5.282747 44 H 9.823130 8.485981 10.599459 9.368297 10.394129 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358973 3.320349 0.000000 34 H 9.900634 2.562847 1.772888 0.000000 35 H 8.158435 3.051447 4.241235 4.684683 0.000000 36 H 9.896333 2.503582 4.718172 4.514448 1.770872 37 H 8.971567 2.478920 4.893475 4.822194 1.768347 38 H 8.703082 4.021760 2.542103 3.481319 3.451791 39 H 10.411941 4.275018 4.487694 4.651913 3.447655 40 H 13.897065 4.515764 6.118436 4.701825 6.460996 41 H 12.878500 5.762694 6.552190 6.205031 5.489080 42 H 11.953132 4.685810 3.631676 2.541025 6.706771 43 H 6.615914 5.155743 4.595132 5.162647 5.902283 44 H 11.418334 6.842988 4.766718 5.174416 7.102112 45 H 4.570566 6.835343 5.862745 6.895488 6.658348 46 H 4.585395 5.543555 4.556165 5.982401 3.686098 47 H 2.667186 8.938093 7.672365 8.974641 8.124965 48 H 2.667297 8.013396 6.747110 8.315370 5.951541 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055466 4.604987 2.384970 0.000000 40 H 4.984565 6.186022 5.968015 4.938623 0.000000 41 H 4.434154 6.199489 4.709916 2.494029 4.285751 42 H 6.207916 6.989132 4.556784 5.337874 4.230132 43 H 6.830529 5.666501 6.564173 8.234036 9.338803 44 H 7.101545 8.264564 3.739655 4.574146 6.584474 45 H 7.986018 6.764737 7.383876 9.193927 11.159234 46 H 5.410205 4.809909 4.430661 5.916727 9.453774 47 H 9.686125 8.518129 8.764742 10.624357 13.251022 48 H 7.716438 7.080888 6.490730 7.973197 11.870896 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392404 7.465838 0.000000 44 H 5.474059 4.155701 9.290441 0.000000 45 H 11.551898 9.162419 2.247654 10.213594 0.000000 46 H 8.373076 8.100991 4.775009 7.773922 4.281633 47 H 13.082132 11.137025 4.691916 11.499523 2.448971 48 H 10.396512 10.303289 6.323596 9.415124 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899126 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648008724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249813835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003337 -0.000002095 2 9 0.000000405 -0.000003457 -0.000000901 3 9 0.000000135 -0.000000142 -0.000000610 4 8 -0.000000157 0.000001309 0.000000578 5 7 -0.000000611 -0.000001801 0.000002969 6 7 0.000000337 0.000000154 -0.000001435 7 7 -0.000000979 -0.000000258 0.000004035 8 7 -0.000001065 -0.000002251 0.000005025 9 7 -0.000000435 0.000005121 0.000000495 10 6 0.000000074 -0.000000347 0.000000010 11 6 0.000000459 -0.000000601 -0.000001896 12 6 -0.000000179 -0.000001818 0.000001389 13 6 0.000000038 -0.000000311 -0.000000174 14 6 0.000000672 0.000001001 -0.000003159 15 6 0.000000459 -0.000000996 -0.000001704 16 6 0.000000206 -0.000001866 -0.000000582 17 6 -0.000000055 0.000001344 0.000000153 18 6 0.000000259 -0.000000639 -0.000001383 19 6 0.000000325 -0.000001827 -0.000000763 20 6 -0.000000127 0.000001414 -0.000000048 21 6 -0.000000582 -0.000002996 0.000003730 22 6 0.000000553 -0.000002450 -0.000001593 23 6 0.000000143 -0.000000179 -0.000000458 24 6 0.000000220 0.000000594 -0.000000971 25 6 -0.000001221 -0.000000527 0.000005304 26 6 0.000000270 -0.000000100 -0.000000991 27 6 -0.000000008 0.000002472 -0.000000555 28 6 0.000000107 0.000001071 -0.000000690 29 6 -0.000000139 0.000003640 -0.000000123 30 6 -0.000000146 0.000002945 -0.000000176 31 6 -0.000000305 0.000004041 0.000000210 32 1 0.000000667 -0.000001883 -0.000002432 33 1 -0.000000291 -0.000001669 0.000001714 34 1 -0.000000011 -0.000003250 0.000000762 35 1 0.000000479 0.000002238 -0.000002638 36 1 0.000000681 0.000001330 -0.000003262 37 1 0.000001000 0.000000730 -0.000004509 38 1 -0.000000578 0.000001448 0.000001900 39 1 -0.000000248 0.000002601 0.000000435 40 1 0.000000436 -0.000003096 -0.000001095 41 1 -0.000000197 0.000002703 0.000000167 42 1 -0.000000476 -0.000004359 0.000003089 43 1 0.000000603 -0.000003404 -0.000001685 44 1 -0.000001479 0.000000389 0.000006268 45 1 0.000000392 -0.000001546 -0.000001326 46 1 -0.000000064 0.000002983 -0.000000491 47 1 0.000000118 0.000000513 -0.000000672 48 1 -0.000000340 0.000005071 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000030 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 19 20 108 DE= -2.59D-11 DEPred=-5.96D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00127 0.00261 0.00340 0.00362 0.00630 Eigenvalues --- 0.00803 0.01009 0.01386 0.01534 0.01593 Eigenvalues --- 0.01773 0.01872 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02308 0.02319 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02556 0.02969 0.03234 0.04098 Eigenvalues --- 0.04895 0.04973 0.05211 0.05565 0.05678 Eigenvalues --- 0.05756 0.05882 0.05971 0.06421 0.06603 Eigenvalues --- 0.07671 0.08260 0.08586 0.09329 0.12306 Eigenvalues --- 0.15050 0.15453 0.15607 0.15888 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16092 0.16127 0.16741 0.17407 Eigenvalues --- 0.17986 0.19774 0.20495 0.21968 0.22137 Eigenvalues --- 0.22752 0.23169 0.23201 0.23988 0.24102 Eigenvalues --- 0.24293 0.24665 0.24747 0.24998 0.25041 Eigenvalues --- 0.25223 0.25911 0.26781 0.27244 0.28208 Eigenvalues --- 0.28909 0.29505 0.30184 0.30633 0.32467 Eigenvalues --- 0.33449 0.34086 0.34240 0.34873 0.34978 Eigenvalues --- 0.35067 0.35172 0.35371 0.35573 0.35812 Eigenvalues --- 0.35940 0.35942 0.35967 0.36054 0.36084 Eigenvalues --- 0.36168 0.36413 0.36590 0.36663 0.36902 Eigenvalues --- 0.37415 0.41644 0.42607 0.43076 0.43413 Eigenvalues --- 0.43841 0.44651 0.46100 0.46590 0.47138 Eigenvalues --- 0.47475 0.47638 0.48150 0.48336 0.48535 Eigenvalues --- 0.48772 0.50289 0.50630 0.51487 0.53116 Eigenvalues --- 0.53544 0.54104 0.56446 0.57264 0.61396 Eigenvalues --- 0.64487 0.66484 1.28267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.78512961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27129927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 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0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 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D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.548134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568454 2.601297 2 9 0 -3.556835 -0.948629 1.732522 3 9 0 -6.924169 -0.956234 -1.508435 4 8 0 -0.782461 0.317863 -1.213062 5 7 0 -2.185512 1.986130 0.811769 6 7 0 1.563810 -1.043262 0.235929 7 7 0 -1.977163 2.728114 -0.296800 8 7 0 -3.799979 3.456474 0.806324 9 7 0 8.661249 0.770480 -1.745182 10 6 0 -1.503146 -0.183677 -0.114879 11 6 0 -0.863790 -1.545507 0.272736 12 6 0 -1.377438 0.813515 1.056464 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773886 -2.473141 -0.935634 15 6 0 0.492089 -1.363913 0.888204 16 6 0 -3.929419 -0.769889 0.444907 17 6 0 -3.407402 -0.218020 -1.795944 18 6 0 2.656644 -0.934458 1.064373 19 6 0 -5.260752 -0.965003 0.137146 20 6 0 -4.734533 -0.403549 -2.158104 21 6 0 -3.281056 2.423675 1.445409 22 6 0 2.397081 -1.182594 2.384953 23 6 0 -5.637962 -0.774184 -1.179999 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970372 3.596939 -0.251957 26 6 0 5.120802 -0.537395 1.252841 27 6 0 4.031233 -0.254646 -0.876973 28 6 0 6.331902 -0.191539 0.686076 29 6 0 5.237732 0.091869 -1.455181 30 6 0 6.396811 0.125702 -0.674841 31 6 0 7.646043 0.481598 -1.265310 32 1 0 -1.518438 -1.986327 1.025281 33 1 0 -0.334412 1.113623 1.139825 34 1 0 -1.701169 0.378219 1.996733 35 1 0 -0.098827 -2.050053 -1.675084 36 1 0 -1.754765 -2.608262 -1.388279 37 1 0 -0.394646 -3.447283 -0.632350 38 1 0 -1.022493 1.255015 -1.303300 39 1 0 -2.679151 0.066375 -2.540515 40 1 0 -5.972092 -1.251209 0.896128 41 1 0 -5.068067 -0.265308 -3.175530 42 1 0 -3.649181 1.970921 2.350778 43 1 0 3.071653 -1.160832 3.223307 44 1 0 -3.091757 4.355837 -1.006499 45 1 0 5.088270 -0.786923 2.303825 46 1 0 3.129390 -0.282508 -1.469865 47 1 0 7.228765 -0.167807 1.287733 48 1 0 5.289335 0.337093 -2.506083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521008 4.240003 6.279423 0.000000 5 N 4.941979 3.367658 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665804 3.075260 4.854505 7 N 5.853851 4.486864 6.286124 2.841858 1.350139 8 N 7.008939 4.507981 5.881383 4.799398 2.183677 9 N 9.329282 12.819178 15.682565 9.469513 11.210176 10 C 3.787833 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544491 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954011 4.145841 6.360432 2.804772 4.993115 15 C 1.743645 4.156816 7.804548 2.977947 4.289310 16 C 5.209066 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741759 3.626494 18 C 2.533757 6.249316 9.920272 4.310738 5.660399 19 C 6.519256 2.334272 2.339866 4.850144 4.315252 20 C 7.350512 4.101348 2.349901 4.127035 4.585654 21 C 5.786125 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994123 10.104227 5.030564 5.789290 23 C 7.460994 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622818 11.064992 5.108618 6.659112 25 C 6.973056 4.994425 6.159760 4.057464 2.083800 26 C 4.693866 8.700608 12.364522 6.454507 7.742412 27 C 4.962487 8.054182 10.995991 4.859257 6.820620 28 C 6.064791 9.972731 13.458234 7.381083 8.792292 29 C 6.276921 9.412146 12.207096 6.029296 7.989483 30 C 6.749111 10.296827 13.390817 7.201982 8.906597 31 C 8.172086 11.684905 14.643003 8.430256 10.160578 32 H 2.789243 2.394174 6.058279 3.295624 4.033731 33 H 3.239406 3.871457 7.397465 2.523898 2.072549 34 H 3.183853 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978226 6.914442 2.507558 5.179717 36 H 4.821291 3.967523 5.428293 3.088412 5.112161 37 H 3.909527 4.672829 7.043261 3.829354 5.900394 38 H 5.132305 4.527157 6.305671 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328693 3.894476 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749504 5.410790 42 H 5.647604 2.985722 5.846992 4.863296 2.123937 43 H 2.442976 6.797375 11.061089 6.059876 6.584578 44 H 7.926614 5.987979 6.569431 4.656259 3.121360 45 H 4.423411 8.665470 12.603995 6.932137 7.926157 46 H 4.890312 7.443427 10.076183 3.965977 6.212951 47 H 6.762499 10.822970 14.448035 8.406521 9.669261 48 H 7.097244 9.893107 12.322243 6.207976 8.342710 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588683 10.913568 13.000268 0.000000 10 C 3.204398 2.955726 4.401677 10.338435 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573770 2.420059 3.593955 10.422394 1.543451 13 C 4.635001 3.282231 4.147052 11.755467 1.526406 14 C 2.980257 5.376712 6.881278 10.009905 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503995 4.073998 4.243763 12.872224 2.558086 17 C 5.433460 3.601767 4.519715 12.109173 2.540345 18 C 1.375662 6.061303 7.812481 6.845121 4.388412 19 C 6.825725 4.960783 4.704371 14.155464 3.846243 20 C 6.768290 4.568901 4.955906 13.453469 3.829488 21 C 6.079080 2.197296 1.320752 12.471230 3.520476 22 C 2.309125 6.451314 7.900416 7.753213 4.739068 23 C 7.344574 5.142721 5.022163 14.393500 4.310439 24 C 2.447950 6.832027 8.743929 5.378830 5.502998 25 C 6.506020 1.320352 1.352012 12.062885 4.057660 26 C 3.733926 7.965303 9.784207 4.820108 6.772921 27 C 2.819334 6.733075 8.828012 4.820966 5.587055 28 C 4.864440 8.861771 10.769284 3.501764 7.875886 29 C 4.200724 7.768291 9.905312 3.502154 6.878355 30 C 5.055084 8.777181 10.828777 2.586319 7.925818 31 C 6.447672 9.929297 12.006372 1.159471 9.245201 32 H 3.318539 4.917752 5.905714 10.904195 2.133013 33 H 3.012047 2.714610 4.196467 9.453197 2.150165 34 H 3.972546 3.295220 3.911232 11.024314 2.194049 35 H 2.725795 5.315891 7.083626 9.203219 2.808862 36 H 4.012507 5.451394 6.766107 10.956123 2.750176 37 H 3.220058 6.383767 7.831215 10.051723 3.485350 38 H 3.786854 2.023476 4.124483 9.705921 1.926969 39 H 5.190631 3.551323 4.893910 11.390039 2.707254 40 H 7.567623 5.763466 5.185404 15.006612 4.704597 41 H 7.498337 5.177002 5.595969 13.842430 4.699245 42 H 6.382254 3.221592 2.148243 13.029376 3.915000 43 H 3.348409 7.280494 8.624422 7.723952 5.746921 44 H 7.236587 2.096538 2.144005 12.309898 4.891407 45 H 4.094353 8.308976 9.962425 5.620155 7.047042 46 H 2.437114 6.042915 8.196169 5.637911 4.827644 47 H 5.827901 9.779889 11.618966 3.482954 8.843859 48 H 4.827375 7.962406 10.164556 3.483763 7.219893 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842441 4.483203 17 C 3.537177 3.649801 1.392184 3.572270 4.870704 18 C 3.659717 4.396509 5.859852 4.258651 2.213768 19 C 4.437188 4.369027 2.443129 4.853587 5.815359 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471725 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158043 6.496366 24 C 4.918914 5.538018 6.991658 5.288684 3.573656 25 C 5.581912 3.463647 3.998930 6.491366 6.156188 26 C 6.147539 6.640078 8.275351 6.579048 4.716044 27 C 5.191282 5.842334 7.011909 5.292856 4.107537 28 C 7.333626 7.783396 9.376163 7.637269 5.959760 29 C 6.549448 7.112637 8.277417 6.556581 5.489251 30 C 7.510471 7.994338 9.381564 7.631571 6.287114 31 C 8.882117 9.323304 10.679005 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715528 1.085537 2.893332 4.193911 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557361 4.884527 40 H 5.154607 5.039805 3.415750 5.645336 6.465168 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756704 6.230370 5.514559 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436314 4.443282 4.780873 7.211968 7.010663 45 H 6.334650 6.776628 8.535250 6.906684 4.843736 46 H 4.536223 5.281582 6.177563 4.507753 3.699363 47 H 8.271501 8.665057 10.352895 8.619765 6.853692 48 H 7.009063 7.573941 8.532533 6.864865 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408846 4.183406 6.832168 4.136893 4.805320 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885410 7.713645 1.466523 9.229002 9.082047 25 C 4.524885 4.138696 7.343677 5.119429 4.769651 26 C 9.089186 9.062415 2.503048 10.450085 10.429769 27 C 8.086089 7.495275 2.473957 9.374115 8.860143 28 C 10.280436 10.050631 3.768628 11.631389 11.428049 29 C 9.401575 8.657396 3.750135 10.671019 10.009276 30 C 10.425303 9.874088 4.258832 11.736598 11.242197 31 C 11.767853 11.088268 5.685660 13.063112 12.444245 32 H 2.762134 3.828108 4.305725 3.979548 4.793996 33 H 4.117596 4.453682 3.625844 5.440117 5.704315 34 H 2.948121 4.201326 4.645745 4.234731 5.203378 35 H 4.561427 3.783864 4.042499 5.577363 4.943082 36 H 3.386636 2.934392 5.317674 4.161630 3.785817 37 H 4.563282 4.567143 4.301573 5.516596 5.516055 38 H 3.950530 2.846107 4.892414 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350062 4.695234 7.061126 4.014595 5.210193 43 H 7.542370 8.249844 2.210084 8.887728 9.511551 44 H 5.392710 4.652206 8.082069 5.858651 5.164946 45 H 9.207311 9.450302 2.733278 10.574898 10.795520 46 H 7.330122 6.545239 2.659115 8.569876 7.894911 47 H 11.206156 11.074279 4.641329 12.567713 12.451903 48 H 9.742647 8.743322 4.614765 10.953832 10.057215 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889505 2.532270 9.736538 0.000000 25 C 2.086654 7.655506 5.204230 8.115831 0.000000 26 C 8.910456 3.019373 11.032940 1.398951 9.210006 27 C 8.126281 3.764532 9.687883 1.398626 8.015474 28 C 9.991241 4.398999 12.128453 2.417414 10.087853 29 C 9.296262 4.943702 10.913592 2.418030 9.005900 30 C 10.170410 5.203059 12.078938 2.792512 9.998621 31 C 11.424585 6.606479 13.343502 4.219359 11.110378 32 H 4.767751 4.222082 4.827321 5.677456 5.908664 33 H 3.239186 3.779419 6.088763 4.654234 3.879717 34 H 2.642705 4.402556 5.188256 5.930554 4.126456 35 H 6.314926 4.844165 5.705696 4.822752 6.493041 36 H 5.973252 5.788578 4.299586 6.342466 6.424441 37 H 6.864152 4.693258 5.910816 5.330214 7.510002 38 H 3.744632 5.589153 5.043353 5.593853 3.222446 39 H 4.669768 7.182499 3.363347 7.317103 4.217486 40 H 4.587827 8.500844 2.156269 9.957266 5.816611 41 H 5.637119 9.353546 2.136792 9.739872 5.278689 42 H 1.077124 6.819319 4.894612 8.231683 3.143079 43 H 7.507764 1.076271 9.767087 2.938355 8.439188 44 H 3.127448 8.503147 5.729779 8.726129 1.077030 45 H 9.005022 2.721330 11.277821 2.156389 9.523233 46 H 7.544274 4.025674 8.785911 2.139168 7.330792 47 H 10.825755 5.057555 13.115261 3.397043 10.980271 48 H 9.665387 5.881906 11.063419 3.397907 9.161355 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491156 8.366734 33 H 5.700701 4.999850 6.808016 6.231118 7.041190 34 H 6.923222 6.443535 8.159208 7.755389 8.531022 35 H 6.172957 4.573605 7.098129 5.754567 6.922984 36 H 7.650976 6.267274 8.691242 7.496012 8.627384 37 H 6.514718 5.462707 7.588450 6.702710 7.674106 38 H 6.891057 5.291596 7.754822 6.369175 7.531028 39 H 8.694444 6.920960 9.574784 7.990972 9.265924 40 H 11.121558 10.208013 12.351328 11.532244 12.544065 41 H 11.112945 9.385134 12.036476 10.454505 11.740944 42 H 9.187476 8.623242 10.347439 9.848522 10.652754 43 H 2.910399 4.307466 4.243383 5.305602 5.282746 44 H 9.823159 8.485890 10.599471 9.368197 10.394083 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358935 3.320350 0.000000 34 H 9.900605 2.562848 1.772888 0.000000 35 H 8.158442 3.051447 4.241233 4.684682 0.000000 36 H 9.896340 2.503583 4.718171 4.514449 1.770872 37 H 8.971589 2.478920 4.893474 4.822193 1.768347 38 H 8.703053 4.021760 2.542107 3.481320 3.451791 39 H 10.411925 4.275014 4.487697 4.651916 3.447653 40 H 13.897051 4.515762 6.118435 4.701824 6.461000 41 H 12.878486 5.762689 6.552193 6.205034 5.489080 42 H 11.953086 4.685810 3.631675 2.541023 6.706773 43 H 6.615913 5.155743 4.595141 5.162653 5.902278 44 H 11.418277 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835337 5.862802 6.895530 6.658317 46 H 4.585395 5.543561 4.556050 5.982321 3.686152 47 H 2.667186 8.938090 7.672391 8.974661 8.124945 48 H 2.667297 8.013400 6.747012 8.315298 5.951581 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055458 4.604981 2.384970 0.000000 40 H 4.984571 6.186024 5.968012 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207920 6.989133 4.556786 5.337883 4.230134 43 H 6.830526 5.666496 6.564184 8.234040 9.338803 44 H 7.101547 8.264567 3.739657 4.574159 6.584472 45 H 7.985990 6.764688 7.383921 9.193942 11.159246 46 H 5.410246 4.809996 4.430560 5.916685 9.453744 47 H 9.686108 8.518103 8.764767 10.624365 13.251028 48 H 7.716473 7.080961 6.490642 7.973157 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392407 7.465842 0.000000 44 H 5.474073 4.155702 9.290453 0.000000 45 H 11.551909 9.162476 2.247665 10.213670 0.000000 46 H 8.373046 8.100882 4.775003 7.773778 4.281633 47 H 13.082137 11.137052 4.691921 11.499566 2.448973 48 H 10.396481 10.303182 6.323591 9.414975 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653919754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255724904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003287 -0.000001996 2 9 0.000000348 -0.000003471 -0.000000854 3 9 0.000000198 -0.000000134 -0.000000604 4 8 -0.000000288 0.000001416 0.000000617 5 7 -0.000000893 -0.000001833 0.000003285 6 7 0.000000263 0.000000193 -0.000001273 7 7 -0.000000679 -0.000000127 0.000003726 8 7 -0.000000926 -0.000002562 0.000005407 9 7 -0.000000326 0.000005071 0.000000454 10 6 0.000000066 -0.000000364 -0.000000000 11 6 0.000000462 -0.000000657 -0.000001844 12 6 -0.000000112 -0.000001950 0.000001387 13 6 0.000000083 -0.000000225 -0.000000182 14 6 0.000000704 0.000001022 -0.000003175 15 6 0.000000666 -0.000001044 -0.000001887 16 6 0.000000188 -0.000001863 -0.000000501 17 6 -0.000000164 0.000001378 0.000000034 18 6 0.000000255 -0.000000607 -0.000001503 19 6 0.000000300 -0.000001856 -0.000000736 20 6 -0.000000064 0.000001432 -0.000000015 21 6 -0.000000761 -0.000002929 0.000003633 22 6 0.000000551 -0.000002527 -0.000001583 23 6 0.000000091 -0.000000175 -0.000000533 24 6 0.000000292 0.000000597 -0.000000926 25 6 -0.000001300 -0.000000532 0.000005136 26 6 0.000000175 -0.000000069 -0.000000980 27 6 -0.000000009 0.000002436 -0.000000600 28 6 0.000000042 0.000001063 -0.000000574 29 6 -0.000000130 0.000003577 -0.000000108 30 6 -0.000000004 0.000002973 -0.000000417 31 6 -0.000000547 0.000004103 0.000000315 32 1 0.000000700 -0.000001877 -0.000002440 33 1 -0.000000286 -0.000001627 0.000001670 34 1 0.000000008 -0.000003268 0.000000716 35 1 0.000000463 0.000002222 -0.000002616 36 1 0.000000683 0.000001323 -0.000003252 37 1 0.000000997 0.000000745 -0.000004509 38 1 -0.000000525 0.000001458 0.000001923 39 1 -0.000000228 0.000002604 0.000000437 40 1 0.000000439 -0.000003107 -0.000001083 41 1 -0.000000206 0.000002705 0.000000190 42 1 -0.000000416 -0.000004275 0.000002954 43 1 0.000000604 -0.000003395 -0.000001661 44 1 -0.000001462 0.000000396 0.000006257 45 1 0.000000408 -0.000001482 -0.000001355 46 1 -0.000000041 0.000002950 -0.000000473 47 1 0.000000143 0.000000553 -0.000000640 48 1 -0.000000339 0.000005025 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000062 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= -3.14D-11 DEPred=-1.55D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00137 0.00221 0.00328 0.00397 0.00630 Eigenvalues --- 0.00811 0.01007 0.01395 0.01534 0.01595 Eigenvalues --- 0.01770 0.01872 0.01960 0.02108 0.02124 Eigenvalues --- 0.02180 0.02188 0.02198 0.02225 0.02238 Eigenvalues --- 0.02238 0.02247 0.02259 0.02285 0.02295 Eigenvalues --- 0.02309 0.02319 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02557 0.02966 0.03249 0.04107 Eigenvalues --- 0.04891 0.04975 0.05230 0.05583 0.05678 Eigenvalues --- 0.05756 0.05871 0.05973 0.06458 0.06641 Eigenvalues --- 0.07685 0.08299 0.08589 0.09357 0.12308 Eigenvalues --- 0.15146 0.15448 0.15605 0.15898 0.15999 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16094 0.16130 0.16716 0.17410 Eigenvalues --- 0.18013 0.19851 0.20503 0.21971 0.22148 Eigenvalues --- 0.22756 0.23172 0.23254 0.24077 0.24135 Eigenvalues --- 0.24302 0.24691 0.24753 0.24998 0.25040 Eigenvalues --- 0.25226 0.25914 0.26808 0.27299 0.28243 Eigenvalues --- 0.28908 0.29546 0.30200 0.30640 0.32492 Eigenvalues --- 0.33452 0.34068 0.34257 0.34838 0.34978 Eigenvalues --- 0.35068 0.35159 0.35358 0.35571 0.35820 Eigenvalues --- 0.35934 0.35942 0.35966 0.36054 0.36083 Eigenvalues --- 0.36168 0.36419 0.36590 0.36678 0.36895 Eigenvalues --- 0.37423 0.41705 0.42619 0.43078 0.43432 Eigenvalues --- 0.43831 0.44684 0.46143 0.46529 0.47142 Eigenvalues --- 0.47495 0.47650 0.48147 0.48346 0.48516 Eigenvalues --- 0.48777 0.50306 0.50708 0.51499 0.53156 Eigenvalues --- 0.53579 0.54140 0.56367 0.57273 0.61446 Eigenvalues --- 0.64336 0.66491 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.32995490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37607 0.62393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 0.00000 -0.00000 0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 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0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 0.00000 1.31352 D8 3.02646 -0.00000 -0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 -0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 -0.00000 -0.00000 0.00000 0.00000 -1.01236 D11 1.06292 0.00000 -0.00000 0.00000 0.00000 1.06292 D12 3.13055 0.00000 -0.00000 0.00000 0.00000 3.13055 D13 1.96935 -0.00000 -0.00000 0.00000 0.00000 1.96935 D14 -2.23857 0.00000 -0.00000 0.00000 0.00000 -2.23856 D15 -0.17094 0.00000 -0.00000 0.00000 0.00000 -0.17093 D16 -0.02112 -0.00000 -0.00000 0.00000 0.00000 -0.02112 D17 3.12654 0.00000 0.00000 -0.00000 0.00000 3.12654 D18 -3.01571 -0.00000 0.00000 -0.00000 -0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 -0.00000 -0.00000 0.13195 D20 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D21 3.13086 -0.00000 -0.00000 0.00000 -0.00000 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D23 -3.13868 -0.00000 -0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 0.00000 0.00000 0.00000 0.00000 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-2.94932 D43 1.25168 -0.00000 0.00000 0.00000 0.00000 1.25168 D44 -0.85231 -0.00000 -0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 0.00000 0.00000 -0.00000 0.00000 -2.91587 D47 1.26333 0.00000 0.00000 -0.00000 0.00000 1.26333 D48 -3.03885 0.00000 -0.00000 0.00000 -0.00000 -3.03885 D49 0.10290 0.00000 -0.00000 0.00000 -0.00000 0.10290 D50 1.18512 -0.00000 -0.00000 0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 -0.00000 0.00000 -0.00000 -1.95631 D52 -0.93621 0.00000 -0.00000 0.00000 -0.00000 -0.93621 D53 2.20555 0.00000 -0.00000 0.00000 -0.00000 2.20555 D54 1.12685 -0.00000 -0.00000 0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 -0.00000 0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 -0.00000 0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 -0.00000 0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 -0.00000 0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 -0.00000 0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 -0.00000 0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 -0.00000 0.00000 -0.00000 -1.02314 D63 1.84641 -0.00000 -0.00001 0.00000 -0.00001 1.84640 D64 -1.28852 -0.00000 -0.00001 0.00000 -0.00001 -1.28853 D65 -2.27434 -0.00000 -0.00001 0.00000 -0.00001 -2.27435 D66 0.87392 -0.00000 -0.00001 0.00000 -0.00001 0.87391 D67 -0.18489 -0.00000 -0.00001 0.00000 -0.00001 -0.18490 D68 2.96337 -0.00000 -0.00001 0.00000 -0.00001 2.96336 D69 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D70 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D71 -3.13592 0.00000 0.00000 -0.00000 0.00000 -3.13592 D72 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D73 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D74 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D75 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D76 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D77 3.13593 -0.00000 -0.00000 0.00000 -0.00000 3.13593 D78 -0.00273 -0.00000 -0.00000 0.00000 -0.00000 -0.00273 D79 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D80 -3.13608 -0.00000 -0.00000 0.00000 -0.00000 -3.13608 D81 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D82 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 -0.00000 0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 -0.00000 0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D86 -3.13869 0.00000 -0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -3.06199 -0.00000 -0.00004 -0.00000 -0.00004 -3.06203 D90 0.07937 -0.00000 -0.00004 -0.00000 -0.00004 0.07933 D91 0.08233 -0.00000 -0.00004 -0.00000 -0.00005 0.08228 D92 -3.05950 -0.00000 -0.00004 -0.00000 -0.00005 -3.05954 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 -0.00000 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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 0.000031 0.000004 NO Predicted change in Energy=-2.895879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568445 2.601291 2 9 0 -3.556836 -0.948644 1.732517 3 9 0 -6.924169 -0.956233 -1.508442 4 8 0 -0.782464 0.317879 -1.213058 5 7 0 -2.185523 1.986126 0.811784 6 7 0 1.563813 -1.043258 0.235922 7 7 0 -1.977177 2.728118 -0.296781 8 7 0 -3.799994 3.456466 0.806349 9 7 0 8.661264 0.770447 -1.745183 10 6 0 -1.503148 -0.183672 -0.114879 11 6 0 -0.863788 -1.545502 0.272728 12 6 0 -1.377444 0.813513 1.056471 13 6 0 -2.968399 -0.395091 -0.486710 14 6 0 -0.773881 -2.473128 -0.935648 15 6 0 0.492091 -1.363908 0.888196 16 6 0 -3.929420 -0.769896 0.444903 17 6 0 -3.407404 -0.218007 -1.795944 18 6 0 2.656646 -0.934452 1.064368 19 6 0 -5.260752 -0.965010 0.137140 20 6 0 -4.734534 -0.403537 -2.158106 21 6 0 -3.281067 2.423664 1.445427 22 6 0 2.397080 -1.182586 2.384948 23 6 0 -5.637962 -0.774182 -1.180004 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970388 3.596940 -0.251932 26 6 0 5.120795 -0.537344 1.252851 27 6 0 4.031251 -0.254702 -0.876989 28 6 0 6.331899 -0.191496 0.686087 29 6 0 5.237752 0.091804 -1.455197 30 6 0 6.396821 0.125686 -0.674844 31 6 0 7.646055 0.481573 -1.265312 32 1 0 -1.518434 -1.986329 1.025271 33 1 0 -0.334419 1.113624 1.139835 34 1 0 -1.701173 0.378210 1.996737 35 1 0 -0.098825 -2.050033 -1.675096 36 1 0 -1.754761 -2.608250 -1.388292 37 1 0 -0.394637 -3.447270 -0.632371 38 1 0 -1.022499 1.255030 -1.303289 39 1 0 -2.679153 0.066396 -2.540512 40 1 0 -5.972091 -1.251224 0.896119 41 1 0 -5.068068 -0.265289 -3.175530 42 1 0 -3.649190 1.970904 2.350794 43 1 0 3.071651 -1.160825 3.223303 44 1 0 -3.091776 4.355842 -1.006469 45 1 0 5.088254 -0.786823 2.303846 46 1 0 3.129416 -0.282601 -1.469892 47 1 0 7.228753 -0.167725 1.287755 48 1 0 5.289365 0.336983 -2.506109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521002 4.240004 6.279423 0.000000 5 N 4.941968 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075265 4.854514 7 N 5.853841 4.486864 6.286119 2.841858 1.350139 8 N 7.008927 4.507982 5.881381 4.799398 2.183677 9 N 9.329282 12.819190 15.682576 9.469529 11.210207 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145840 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660404 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585651 21 C 5.786114 3.395722 5.781111 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030561 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064996 5.108625 6.659124 25 C 6.973045 4.994426 6.159756 4.057464 2.083800 26 C 4.693865 8.700605 12.364521 6.454501 7.742398 27 C 4.962489 8.054200 10.996004 4.859284 6.820670 28 C 6.064790 9.972731 13.458236 7.381082 8.792287 29 C 6.276923 9.412164 12.207110 6.029324 7.989535 30 C 6.749112 10.296837 13.390825 7.201996 8.906622 31 C 8.172087 11.684916 14.643013 8.430271 10.160607 32 H 2.789243 2.394174 6.058281 3.295624 4.033731 33 H 3.239394 3.871458 7.397464 2.523898 2.072549 34 H 3.183843 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978225 6.914441 2.507558 5.179717 36 H 4.821294 3.967520 5.428294 3.088413 5.112160 37 H 3.909534 4.672828 7.043262 3.829354 5.900394 38 H 5.132297 4.527158 6.305671 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937034 2.573825 2.602957 5.817469 4.982535 41 H 8.298025 5.180707 2.588764 4.749504 5.410787 42 H 5.647593 2.985725 5.846992 4.863297 2.123937 43 H 2.442975 6.797375 11.061089 6.059874 6.584573 44 H 7.926603 5.987979 6.569425 4.656259 3.121360 45 H 4.423410 8.665459 12.603989 6.932122 7.926116 46 H 4.890314 7.443453 10.076202 3.966024 6.213030 47 H 6.762498 10.822965 14.448033 8.406514 9.669240 48 H 7.097246 9.893132 12.322263 6.208015 8.342783 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588684 10.913605 13.000307 0.000000 10 C 3.204403 2.955725 4.401677 10.338448 0.000000 11 C 2.479284 4.452842 5.824580 10.008107 1.553577 12 C 3.573778 2.420059 3.593955 10.422417 1.543450 13 C 4.635004 3.282229 4.147052 11.755480 1.526407 14 C 2.980254 5.376712 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073996 4.243763 12.872236 2.558087 17 C 5.433463 3.601762 4.519713 12.109186 2.540345 18 C 1.375662 6.061309 7.812486 6.845122 4.388415 19 C 6.825728 4.960781 4.704371 14.155476 3.846244 20 C 6.768293 4.568896 4.955903 13.453482 3.829488 21 C 6.079088 2.197296 1.320752 12.471263 3.520476 22 C 2.309125 6.451310 7.900411 7.753214 4.739066 23 C 7.344577 5.142717 5.022161 14.393512 4.310439 24 C 2.447951 6.832042 8.743943 5.378830 5.503004 25 C 6.506029 1.320352 1.352012 12.062926 4.057660 26 C 3.733928 7.965288 9.784190 4.820108 6.772916 27 C 2.819334 6.733132 8.828069 4.820966 5.587077 28 C 4.864441 8.861767 10.769278 3.501764 7.875885 29 C 4.200724 7.768351 9.905372 3.502154 6.878377 30 C 5.055086 8.777210 10.828807 2.586319 7.925829 31 C 6.447673 9.929331 12.006407 1.159471 9.245213 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012057 2.714610 4.196466 9.453223 2.150165 34 H 3.972553 3.295220 3.911232 11.024334 2.194048 35 H 2.725793 5.315890 7.083626 9.203216 2.808862 36 H 4.012506 5.451393 6.766107 10.956119 2.750176 37 H 3.220052 6.383766 7.831216 10.051709 3.485350 38 H 3.786861 2.023476 4.124484 9.705945 1.926969 39 H 5.190634 3.551318 4.893908 11.390053 2.707253 40 H 7.567626 5.763464 5.185403 15.006623 4.704598 41 H 7.498340 5.176996 5.595966 13.842443 4.699245 42 H 6.382261 3.221592 2.148243 13.029406 3.915001 43 H 3.348409 7.280490 8.624416 7.723952 5.746918 44 H 7.236596 2.096538 2.144005 12.309944 4.891406 45 H 4.094356 8.308934 9.962376 5.620154 7.047027 46 H 2.437112 6.043005 8.196256 5.637911 4.827680 47 H 5.827903 9.779867 11.618940 3.482954 8.843853 48 H 4.827374 7.962492 10.164644 3.483763 7.219924 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792989 2.523421 3.431661 5.994503 5.375215 22 C 3.902107 4.471721 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538028 6.991663 5.288682 3.573656 25 C 5.581912 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640067 8.275347 6.579057 4.716045 27 C 5.191283 5.842374 7.011927 5.292839 4.107538 28 C 7.333628 7.783392 9.376164 7.637275 5.959761 29 C 6.549450 7.112676 8.277436 6.556565 5.489252 30 C 7.510473 7.994357 9.381575 7.631567 6.287115 31 C 8.882119 9.323326 10.679017 8.929404 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154607 5.039805 3.415750 5.645335 6.465169 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776597 8.535239 6.906704 4.843738 46 H 4.536223 5.281644 6.177593 4.507722 3.699363 47 H 8.271503 8.665042 10.352890 8.619777 6.853693 48 H 7.009064 7.573995 8.532559 6.864840 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832173 4.136893 4.805318 22 C 6.630135 7.218193 1.368531 7.983882 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885415 7.713650 1.466523 9.229007 9.082052 25 C 4.524884 4.138692 7.343682 5.119427 4.769646 26 C 9.089183 9.062412 2.503048 10.450083 10.429768 27 C 8.086105 7.495293 2.473958 9.374130 8.860158 28 C 10.280436 10.050632 3.768628 11.631389 11.428050 29 C 9.401593 8.657414 3.750136 10.671035 10.009293 30 C 10.425312 9.874098 4.258832 11.736607 11.242207 31 C 11.767864 11.088280 5.685661 13.063122 12.444256 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625850 5.440117 5.704314 34 H 2.948121 4.201325 4.645749 4.234730 5.203376 35 H 4.561426 3.783863 4.042500 5.577362 4.943081 36 H 3.386634 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846106 4.892417 4.996619 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695234 7.061130 4.014597 5.210194 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392709 4.652202 8.082075 5.858648 5.164940 45 H 9.207301 9.450293 2.733279 10.574889 10.795512 46 H 7.330147 6.545266 2.659115 8.569898 7.894934 47 H 11.206151 11.074275 4.641329 12.567709 12.451900 48 H 9.742671 8.743348 4.614766 10.953854 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889518 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115846 0.000000 26 C 8.910440 3.019372 11.032939 1.398951 9.209990 27 C 8.126331 3.764534 9.687898 1.398626 8.015534 28 C 9.991235 4.398998 12.128454 2.417414 10.087847 29 C 9.296315 4.943703 10.913607 2.418031 9.005964 30 C 10.170436 5.203059 12.078947 2.792512 9.998652 31 C 11.424615 6.606479 13.343512 4.219360 11.110415 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779415 6.088762 4.654247 3.879717 34 H 2.642705 4.402553 5.188255 5.930563 4.126456 35 H 6.314927 4.844168 5.705695 4.822752 6.493041 36 H 5.973252 5.788579 4.299586 6.342465 6.424441 37 H 6.864153 4.693261 5.910817 5.330208 7.510001 38 H 3.744633 5.589149 5.043352 5.593862 3.222447 39 H 4.669767 7.182497 3.363347 7.317108 4.217482 40 H 4.587827 8.500844 2.156269 9.957270 5.816609 41 H 5.637117 9.353545 2.136792 9.739876 5.278684 42 H 1.077124 6.819314 4.894613 8.231694 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503142 5.729775 8.726144 1.077030 45 H 9.004979 2.721327 11.277813 2.156389 9.523186 46 H 7.544352 4.025678 8.785933 2.139168 7.330885 47 H 10.825732 5.057553 13.115258 3.397044 10.980246 48 H 9.665463 5.881908 11.063441 3.397907 9.161449 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366735 33 H 5.700687 4.999898 6.808012 6.231164 7.041213 34 H 6.923212 6.443568 8.159205 7.755422 8.531039 35 H 6.172968 4.573588 7.098137 5.754553 6.922981 36 H 7.650985 6.267260 8.691249 7.495999 8.627381 37 H 6.514732 5.462675 7.588457 6.702679 7.674094 38 H 6.891047 5.291636 7.754819 6.369216 7.531047 39 H 8.694441 6.920978 9.574785 7.990991 9.265934 40 H 11.121556 10.208027 12.351328 11.532259 12.544074 41 H 11.112944 9.385149 12.036477 10.454520 11.740953 42 H 9.187461 8.623287 10.347433 9.848570 10.652777 43 H 2.910395 4.307469 4.243381 5.305604 5.282746 44 H 9.823142 8.485953 10.599466 9.368266 10.394117 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358959 3.320350 0.000000 34 H 9.900623 2.562847 1.772888 0.000000 35 H 8.158438 3.051447 4.241234 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514448 1.770872 37 H 8.971575 2.478920 4.893475 4.822193 1.768347 38 H 8.703075 4.021760 2.542107 3.481320 3.451791 39 H 10.411937 4.275015 4.487696 4.651914 3.447654 40 H 13.897060 4.515764 6.118435 4.701824 6.460999 41 H 12.878497 5.762692 6.552191 6.205032 5.489080 42 H 11.953113 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155742 4.595136 5.162649 5.902281 44 H 11.418318 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835341 5.862764 6.895501 6.658338 46 H 4.585395 5.543558 4.556125 5.982373 3.686118 47 H 2.667186 8.938092 7.672373 8.974647 8.124959 48 H 2.667297 8.013398 6.747076 8.315344 5.951556 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055461 4.604983 2.384968 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556787 5.337883 4.230136 43 H 6.830527 5.666499 6.564180 8.234038 9.338802 44 H 7.101547 8.264567 3.739658 4.574154 6.584470 45 H 7.986008 6.764720 7.383894 9.193933 11.159238 46 H 5.410221 4.809940 4.430628 5.916714 9.453765 47 H 9.686120 8.518121 8.764753 10.624361 13.251024 48 H 7.716451 7.080915 6.490702 7.973185 11.870887 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392405 7.465836 0.000000 44 H 5.474066 4.155702 9.290448 0.000000 45 H 11.551902 9.162433 2.247657 10.213622 0.000000 46 H 8.373067 8.100952 4.775007 7.773876 4.281633 47 H 13.082135 11.137030 4.691918 11.499541 2.448972 48 H 10.396503 10.303251 6.323594 9.415077 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648761575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250566747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003283 -0.000002091 2 9 0.000000406 -0.000003476 -0.000000858 3 9 0.000000128 -0.000000144 -0.000000620 4 8 -0.000000224 0.000001423 0.000000627 5 7 -0.000000360 -0.000001833 0.000002802 6 7 0.000000366 0.000000182 -0.000001438 7 7 -0.000001047 -0.000000241 0.000004128 8 7 -0.000001089 -0.000002109 0.000004935 9 7 -0.000000391 0.000005101 0.000000484 10 6 -0.000000025 -0.000000321 0.000000022 11 6 0.000000485 -0.000000624 -0.000001887 12 6 -0.000000239 -0.000001822 0.000001353 13 6 0.000000046 -0.000000283 -0.000000200 14 6 0.000000666 0.000001013 -0.000003150 15 6 0.000000370 -0.000001095 -0.000001698 16 6 0.000000271 -0.000001838 -0.000000618 17 6 -0.000000082 0.000001351 0.000000145 18 6 0.000000391 -0.000000618 -0.000001228 19 6 0.000000267 -0.000001848 -0.000000756 20 6 -0.000000068 0.000001429 -0.000000040 21 6 -0.000000656 -0.000003028 0.000003691 22 6 0.000000534 -0.000002479 -0.000001708 23 6 0.000000139 -0.000000177 -0.000000461 24 6 0.000000111 0.000000571 -0.000000951 25 6 -0.000001168 -0.000000670 0.000005315 26 6 0.000000332 -0.000000086 -0.000001009 27 6 -0.000000018 0.000002475 -0.000000559 28 6 0.000000109 0.000001073 -0.000000733 29 6 -0.000000100 0.000003640 -0.000000121 30 6 -0.000000096 0.000002916 -0.000000136 31 6 -0.000000386 0.000004088 0.000000223 32 1 0.000000679 -0.000001872 -0.000002439 33 1 -0.000000302 -0.000001660 0.000001670 34 1 0.000000010 -0.000003256 0.000000796 35 1 0.000000492 0.000002241 -0.000002649 36 1 0.000000677 0.000001325 -0.000003264 37 1 0.000001009 0.000000718 -0.000004504 38 1 -0.000000522 0.000001429 0.000001915 39 1 -0.000000263 0.000002588 0.000000439 40 1 0.000000430 -0.000003099 -0.000001085 41 1 -0.000000201 0.000002701 0.000000172 42 1 -0.000000513 -0.000004389 0.000003203 43 1 0.000000578 -0.000003404 -0.000001699 44 1 -0.000001486 0.000000369 0.000006305 45 1 0.000000391 -0.000001550 -0.000001317 46 1 -0.000000079 0.000002989 -0.000000502 47 1 0.000000084 0.000000505 -0.000000681 48 1 -0.000000352 0.000005076 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= 2.27D-12 DEPred=-2.90D-11 R=-7.85D-02 Trust test=-7.85D-02 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00269 0.00343 0.00358 0.00632 Eigenvalues --- 0.00829 0.01010 0.01391 0.01545 0.01593 Eigenvalues --- 0.01775 0.01873 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02310 0.02320 0.02323 0.02334 0.02509 Eigenvalues --- 0.02543 0.02557 0.02978 0.03240 0.04098 Eigenvalues --- 0.04896 0.04977 0.05201 0.05563 0.05677 Eigenvalues --- 0.05757 0.05887 0.05978 0.06404 0.06548 Eigenvalues --- 0.07683 0.08254 0.08579 0.09321 0.12326 Eigenvalues --- 0.14999 0.15482 0.15613 0.15891 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16093 0.16130 0.16755 0.17396 Eigenvalues --- 0.17962 0.19778 0.20607 0.21962 0.22130 Eigenvalues --- 0.22752 0.23155 0.23192 0.23926 0.24089 Eigenvalues --- 0.24297 0.24639 0.24751 0.25002 0.25041 Eigenvalues --- 0.25214 0.25906 0.26732 0.27232 0.28215 Eigenvalues --- 0.28960 0.29525 0.30205 0.30631 0.32449 Eigenvalues --- 0.33452 0.34050 0.34246 0.34834 0.34978 Eigenvalues --- 0.35068 0.35148 0.35366 0.35568 0.35815 Eigenvalues --- 0.35941 0.35946 0.35964 0.36053 0.36083 Eigenvalues --- 0.36167 0.36418 0.36591 0.36670 0.36892 Eigenvalues --- 0.37402 0.41682 0.42644 0.43072 0.43362 Eigenvalues --- 0.43753 0.44645 0.46103 0.46631 0.47142 Eigenvalues --- 0.47488 0.47630 0.48146 0.48343 0.48551 Eigenvalues --- 0.48777 0.50291 0.50635 0.51490 0.53188 Eigenvalues --- 0.53546 0.54056 0.56483 0.57272 0.61395 Eigenvalues --- 0.64609 0.66497 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.26144776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62780 0.37220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 -0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 -0.00000 0.00000 -0.00000 2.26863 A6 1.95380 0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 0.00000 1.93856 A16 1.94790 0.00000 -0.00000 0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 -0.00000 0.00000 0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 0.00000 2.03375 A30 1.91629 0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 -0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 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0.00000 1.92622 A55 2.14123 0.00000 -0.00000 0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 -0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 -0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 -0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 -0.00000 0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 -0.00000 -0.00000 -0.00000 2.10871 A73 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3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 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 0.000011 0.000004 NO Predicted change in Energy=-7.551102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568448 2.601294 2 9 0 -3.556836 -0.948639 1.732519 3 9 0 -6.924168 -0.956233 -1.508441 4 8 0 -0.782463 0.317874 -1.213059 5 7 0 -2.185520 1.986127 0.811779 6 7 0 1.563812 -1.043259 0.235925 7 7 0 -1.977172 2.728117 -0.296787 8 7 0 -3.799990 3.456468 0.806339 9 7 0 8.661259 0.770457 -1.745184 10 6 0 -1.503147 -0.183674 -0.114878 11 6 0 -0.863789 -1.545503 0.272732 12 6 0 -1.377442 0.813513 1.056469 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935642 15 6 0 0.492091 -1.363909 0.888199 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407403 -0.218011 -1.795944 18 6 0 2.656646 -0.934454 1.064370 19 6 0 -5.260752 -0.965007 0.137141 20 6 0 -4.734533 -0.403541 -2.158106 21 6 0 -3.281064 2.423668 1.445420 22 6 0 2.397081 -1.182588 2.384950 23 6 0 -5.637962 -0.774182 -1.180003 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970382 3.596939 -0.251941 26 6 0 5.120798 -0.537363 1.252847 27 6 0 4.031244 -0.254682 -0.876983 28 6 0 6.331901 -0.191512 0.686082 29 6 0 5.237745 0.091828 -1.455192 30 6 0 6.396817 0.125691 -0.674843 31 6 0 7.646051 0.481581 -1.265313 32 1 0 -1.518435 -1.986328 1.025275 33 1 0 -0.334417 1.113624 1.139833 34 1 0 -1.701173 0.378213 1.996736 35 1 0 -0.098826 -2.050040 -1.675091 36 1 0 -1.754762 -2.608255 -1.388286 37 1 0 -0.394640 -3.447274 -0.632363 38 1 0 -1.022497 1.255026 -1.303292 39 1 0 -2.679151 0.066389 -2.540513 40 1 0 -5.972092 -1.251219 0.896121 41 1 0 -5.068067 -0.265295 -3.175531 42 1 0 -3.649189 1.970909 2.350788 43 1 0 3.071652 -1.160827 3.223305 44 1 0 -3.091769 4.355839 -1.006480 45 1 0 5.088260 -0.786860 2.303838 46 1 0 3.129406 -0.282566 -1.469882 47 1 0 7.228758 -0.167756 1.287746 48 1 0 5.289353 0.337024 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075263 4.854511 7 N 5.853844 4.486864 6.286121 2.841858 1.350139 8 N 7.008932 4.507981 5.881380 4.799397 2.183677 9 N 9.329282 12.819187 15.682571 9.469523 11.210197 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145841 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310740 5.660403 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585652 21 C 5.786118 3.395722 5.781110 4.212468 1.339089 22 C 1.710648 5.994125 10.104228 5.030562 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622823 11.064995 5.108623 6.659121 25 C 6.973049 4.994425 6.159756 4.057464 2.083801 26 C 4.693866 8.700608 12.364521 6.454503 7.742404 27 C 4.962488 8.054194 10.995999 4.859274 6.820652 28 C 6.064791 9.972732 13.458235 7.381082 8.792290 29 C 6.276922 9.412158 12.207104 6.029313 7.989517 30 C 6.749112 10.296834 13.390822 7.201991 8.906614 31 C 8.172086 11.684913 14.643009 8.430265 10.160597 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183847 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978225 6.914441 2.507558 5.179716 36 H 4.821293 3.967521 5.428293 3.088413 5.112160 37 H 3.909532 4.672829 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410787 42 H 5.647598 2.985723 5.846991 4.863296 2.123937 43 H 2.442975 6.797377 11.061090 6.059874 6.584575 44 H 7.926607 5.987979 6.569427 4.656258 3.121360 45 H 4.423411 8.665465 12.603992 6.932127 7.926132 46 H 4.890313 7.443444 10.076194 3.966006 6.213001 47 H 6.762498 10.822969 14.448034 8.406516 9.669249 48 H 7.097245 9.893123 12.322254 6.208001 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913592 13.000294 0.000000 10 C 3.204402 2.955726 4.401677 10.338443 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573776 2.420059 3.593955 10.422410 1.543450 13 C 4.635003 3.282230 4.147051 11.755475 1.526407 14 C 2.980255 5.376712 6.881278 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073997 4.243762 12.872232 2.558087 17 C 5.433462 3.601764 4.519712 12.109180 2.540345 18 C 1.375662 6.061307 7.812485 6.845122 4.388414 19 C 6.825728 4.960782 4.704370 14.155471 3.846244 20 C 6.768292 4.568898 4.955903 13.453476 3.829488 21 C 6.079086 2.197296 1.320752 12.471252 3.520476 22 C 2.309125 6.451311 7.900414 7.753213 4.739067 23 C 7.344576 5.142718 5.022160 14.393507 4.310439 24 C 2.447950 6.832037 8.743938 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062912 4.057659 26 C 3.733927 7.965294 9.784197 4.820108 6.772918 27 C 2.819334 6.733111 8.828048 4.820966 5.587069 28 C 4.864441 8.861769 10.769282 3.501764 7.875886 29 C 4.200724 7.768329 9.905350 3.502154 6.878369 30 C 5.055085 8.777200 10.828797 2.586319 7.925825 31 C 6.447672 9.929319 12.006396 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012054 2.714610 4.196466 9.453215 2.150165 34 H 3.972551 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083625 9.203217 2.808862 36 H 4.012507 5.451394 6.766106 10.956120 2.750176 37 H 3.220054 6.383766 7.831215 10.051712 3.485350 38 H 3.786858 2.023476 4.124483 9.705936 1.926969 39 H 5.190633 3.551320 4.893907 11.390047 2.707253 40 H 7.567625 5.763465 5.185403 15.006619 4.704598 41 H 7.498338 5.176998 5.595965 13.842437 4.699245 42 H 6.382259 3.221592 2.148243 13.029397 3.915001 43 H 3.348409 7.280491 8.624419 7.723952 5.746920 44 H 7.236593 2.096538 2.144005 12.309927 4.891406 45 H 4.094355 8.308950 9.962396 5.620154 7.047033 46 H 2.437113 6.042972 8.196224 5.637911 4.827667 47 H 5.827902 9.779876 11.618951 3.482953 8.843855 48 H 4.827374 7.962461 10.164612 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859854 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471723 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538026 6.991661 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640072 8.275349 6.579054 4.716045 27 C 5.191283 5.842360 7.011920 5.292845 4.107538 28 C 7.333628 7.783395 9.376164 7.637272 5.959760 29 C 6.549449 7.112663 8.277429 6.556570 5.489252 30 C 7.510472 7.994351 9.381571 7.631568 6.287114 31 C 8.882118 9.323319 10.679012 8.929406 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756704 6.230370 5.514561 43 H 4.933716 5.328005 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776609 8.535244 6.906697 4.843738 46 H 4.536223 5.281621 6.177581 4.507733 3.699363 47 H 8.271503 8.665048 10.352892 8.619772 6.853693 48 H 7.009063 7.573976 8.532549 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183404 6.832172 4.136892 4.805317 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885414 7.713648 1.466523 9.229006 9.082050 25 C 4.524884 4.138693 7.343680 5.119427 4.769647 26 C 9.089185 9.062413 2.503048 10.450085 10.429768 27 C 8.086099 7.495286 2.473957 9.374125 8.860152 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401587 8.657406 3.750136 10.671029 10.009286 30 C 10.425309 9.874094 4.258832 11.736604 11.242202 31 C 11.767861 11.088275 5.685660 13.063118 12.444251 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645749 4.234730 5.203377 35 H 4.561426 3.783863 4.042500 5.577362 4.943081 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516597 5.516057 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695233 7.061130 4.014595 5.210192 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082073 5.858649 5.164941 45 H 9.207306 9.450296 2.733279 10.574894 10.795515 46 H 7.330138 6.545255 2.659115 8.569890 7.894925 47 H 11.206154 11.074276 4.641329 12.567711 12.451901 48 H 9.742662 8.743338 4.614766 10.953846 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889514 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204227 8.115841 0.000000 26 C 8.910448 3.019373 11.032940 1.398951 9.209997 27 C 8.126313 3.764534 9.687892 1.398626 8.015512 28 C 9.991239 4.398999 12.128453 2.417414 10.087850 29 C 9.296296 4.943703 10.913601 2.418031 9.005940 30 C 10.170428 5.203059 12.078943 2.792512 9.998642 31 C 11.424605 6.606479 13.343508 4.219359 11.110402 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779416 6.088763 4.654243 3.879717 34 H 2.642705 4.402555 5.188255 5.930561 4.126456 35 H 6.314926 4.844167 5.705695 4.822752 6.493040 36 H 5.973251 5.788578 4.299586 6.342466 6.424441 37 H 6.864152 4.693259 5.910817 5.330209 7.510001 38 H 3.744632 5.589150 5.043352 5.593859 3.222446 39 H 4.669766 7.182497 3.363347 7.317105 4.217482 40 H 4.587826 8.500845 2.156269 9.957269 5.816609 41 H 5.637117 9.353545 2.136792 9.739874 5.278684 42 H 1.077124 6.819318 4.894612 8.231692 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439185 44 H 3.127448 8.503144 5.729776 8.726138 1.077030 45 H 9.004997 2.721328 11.277817 2.156389 9.523205 46 H 7.544324 4.025676 8.785924 2.139168 7.330850 47 H 10.825742 5.057554 13.115259 3.397043 10.980256 48 H 9.665436 5.881907 11.063432 3.397907 9.161414 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999881 6.808015 6.231148 7.041206 34 H 6.923217 6.443557 8.159208 7.755411 8.531034 35 H 6.172964 4.573594 7.098134 5.754558 6.922982 36 H 7.650981 6.267265 8.691246 7.496004 8.627381 37 H 6.514726 5.462686 7.588453 6.702689 7.674098 38 H 6.891050 5.291621 7.754820 6.369201 7.531040 39 H 8.694441 6.920970 9.574784 7.990983 9.265929 40 H 11.121558 10.208023 12.351329 11.532254 12.544071 41 H 11.112944 9.385142 12.036476 10.454513 11.740949 42 H 9.187469 8.623272 10.347437 9.848554 10.652770 43 H 2.910397 4.307468 4.243382 5.305604 5.282746 44 H 9.823149 8.485929 10.599468 9.368241 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358952 3.320349 0.000000 34 H 9.900618 2.562847 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971579 2.478920 4.893475 4.822193 1.768347 38 H 8.703067 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275015 4.487697 4.651914 3.447653 40 H 13.897057 4.515764 6.118435 4.701824 6.460999 41 H 12.878491 5.762692 6.552192 6.205032 5.489079 42 H 11.953105 4.685811 3.631675 2.541024 6.706773 43 H 6.615913 5.155743 4.595138 5.162651 5.902280 44 H 11.418303 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835340 5.862779 6.895514 6.658330 46 H 4.585395 5.543558 4.556098 5.982354 3.686130 47 H 2.667185 8.938091 7.672381 8.974654 8.124954 48 H 2.667297 8.013398 6.747054 8.315328 5.951565 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055461 4.604982 2.384969 0.000000 40 H 4.984569 6.186024 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337882 4.230135 43 H 6.830527 5.666497 6.564181 8.234039 9.338804 44 H 7.101547 8.264566 3.739657 4.574155 6.584470 45 H 7.986002 6.764708 7.383904 9.193936 11.159242 46 H 5.410230 4.809960 4.430603 5.916702 9.453757 47 H 9.686115 8.518113 8.764758 10.624362 13.251026 48 H 7.716459 7.080931 6.490680 7.973174 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392406 7.465840 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551904 9.162452 2.247661 10.213640 0.000000 46 H 8.373058 8.100927 4.775005 7.773839 4.281633 47 H 13.082135 11.137041 4.691919 11.499551 2.448972 48 H 10.396494 10.303227 6.323593 9.415039 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650622577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252427732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1610. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003296 -0.000002050 2 9 0.000000404 -0.000003470 -0.000000882 3 9 0.000000150 -0.000000142 -0.000000611 4 8 -0.000000229 0.000001387 0.000000636 5 7 -0.000000659 -0.000001753 0.000003038 6 7 0.000000294 0.000000158 -0.000001408 7 7 -0.000000899 -0.000000249 0.000003967 8 7 -0.000001079 -0.000002338 0.000005173 9 7 -0.000000441 0.000005082 0.000000507 10 6 0.000000025 -0.000000322 -0.000000003 11 6 0.000000472 -0.000000638 -0.000001889 12 6 -0.000000203 -0.000001869 0.000001340 13 6 0.000000041 -0.000000285 -0.000000157 14 6 0.000000675 0.000001015 -0.000003157 15 6 0.000000483 -0.000001046 -0.000001759 16 6 0.000000254 -0.000001846 -0.000000601 17 6 -0.000000097 0.000001356 0.000000120 18 6 0.000000346 -0.000000600 -0.000001355 19 6 0.000000299 -0.000001846 -0.000000749 20 6 -0.000000075 0.000001430 -0.000000041 21 6 -0.000000654 -0.000003019 0.000003689 22 6 0.000000525 -0.000002489 -0.000001642 23 6 0.000000110 -0.000000182 -0.000000472 24 6 0.000000210 0.000000593 -0.000000957 25 6 -0.000001147 -0.000000576 0.000005216 26 6 0.000000206 -0.000000097 -0.000000990 27 6 -0.000000029 0.000002449 -0.000000521 28 6 0.000000064 0.000001045 -0.000000552 29 6 -0.000000242 0.000003607 -0.000000184 30 6 -0.000000151 0.000002922 -0.000000208 31 6 -0.000000156 0.000004151 0.000000125 32 1 0.000000678 -0.000001870 -0.000002439 33 1 -0.000000295 -0.000001653 0.000001672 34 1 0.000000009 -0.000003243 0.000000778 35 1 0.000000482 0.000002234 -0.000002636 36 1 0.000000684 0.000001325 -0.000003260 37 1 0.000001004 0.000000729 -0.000004508 38 1 -0.000000529 0.000001437 0.000001918 39 1 -0.000000255 0.000002596 0.000000437 40 1 0.000000432 -0.000003101 -0.000001089 41 1 -0.000000199 0.000002704 0.000000174 42 1 -0.000000454 -0.000004324 0.000003067 43 1 0.000000592 -0.000003405 -0.000001679 44 1 -0.000001486 0.000000397 0.000006274 45 1 0.000000401 -0.000001515 -0.000001342 46 1 -0.000000052 0.000002967 -0.000000495 47 1 0.000000143 0.000000535 -0.000000657 48 1 -0.000000329 0.000005055 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000015 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 19 20 111 DE= 3.68D-11 DEPred=-7.55D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00239 0.00341 0.00367 0.00633 Eigenvalues --- 0.00805 0.01008 0.01403 0.01535 0.01593 Eigenvalues --- 0.01776 0.01872 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02294 Eigenvalues --- 0.02308 0.02319 0.02323 0.02334 0.02509 Eigenvalues --- 0.02543 0.02557 0.02971 0.03232 0.04104 Eigenvalues --- 0.04870 0.04971 0.05215 0.05578 0.05678 Eigenvalues --- 0.05756 0.05894 0.05976 0.06446 0.06717 Eigenvalues --- 0.07682 0.08318 0.08579 0.09347 0.12297 Eigenvalues --- 0.15124 0.15465 0.15605 0.15895 0.15998 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16094 0.16130 0.16737 0.17406 Eigenvalues --- 0.17978 0.19745 0.20641 0.21978 0.22147 Eigenvalues --- 0.22755 0.23174 0.23227 0.24053 0.24111 Eigenvalues --- 0.24301 0.24673 0.24756 0.24999 0.25038 Eigenvalues --- 0.25225 0.25905 0.26798 0.27275 0.28216 Eigenvalues --- 0.28902 0.29502 0.30198 0.30640 0.32463 Eigenvalues --- 0.33452 0.34046 0.34244 0.34857 0.34978 Eigenvalues --- 0.35063 0.35166 0.35362 0.35575 0.35816 Eigenvalues --- 0.35941 0.35944 0.35967 0.36053 0.36083 Eigenvalues --- 0.36169 0.36419 0.36590 0.36668 0.36905 Eigenvalues --- 0.37422 0.41667 0.42626 0.43073 0.43390 Eigenvalues --- 0.43778 0.44666 0.46098 0.46609 0.47140 Eigenvalues --- 0.47481 0.47657 0.48145 0.48347 0.48516 Eigenvalues --- 0.48754 0.50268 0.50677 0.51542 0.53198 Eigenvalues --- 0.53560 0.54104 0.56375 0.57263 0.61452 Eigenvalues --- 0.64440 0.66520 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.47321757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42893892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 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0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 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D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.692179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568442 2.601291 2 9 0 -3.556836 -0.948647 1.732516 3 9 0 -6.924168 -0.956233 -1.508444 4 8 0 -0.782464 0.317881 -1.213056 5 7 0 -2.185524 1.986126 0.811786 6 7 0 1.563814 -1.043258 0.235922 7 7 0 -1.977178 2.728119 -0.296777 8 7 0 -3.799998 3.456463 0.806350 9 7 0 8.661266 0.770441 -1.745185 10 6 0 -1.503148 -0.183671 -0.114878 11 6 0 -0.863787 -1.545501 0.272728 12 6 0 -1.377445 0.813513 1.056473 13 6 0 -2.968399 -0.395090 -0.486710 14 6 0 -0.773880 -2.473126 -0.935649 15 6 0 0.492092 -1.363907 0.888196 16 6 0 -3.929420 -0.769897 0.444902 17 6 0 -3.407404 -0.218004 -1.795943 18 6 0 2.656647 -0.934451 1.064368 19 6 0 -5.260752 -0.965012 0.137138 20 6 0 -4.734534 -0.403534 -2.158106 21 6 0 -3.281071 2.423662 1.445428 22 6 0 2.397081 -1.182583 2.384948 23 6 0 -5.637962 -0.774181 -1.180005 24 6 0 3.953445 -0.572926 0.482728 25 6 0 -2.970390 3.596939 -0.251929 26 6 0 5.120795 -0.537338 1.252852 27 6 0 4.031253 -0.254710 -0.876992 28 6 0 6.331899 -0.191492 0.686087 29 6 0 5.237755 0.091796 -1.455200 30 6 0 6.396822 0.125683 -0.674845 31 6 0 7.646057 0.481568 -1.265314 32 1 0 -1.518433 -1.986329 1.025270 33 1 0 -0.334421 1.113625 1.139838 34 1 0 -1.701175 0.378209 1.996739 35 1 0 -0.098824 -2.050030 -1.675097 36 1 0 -1.754760 -2.608248 -1.388294 37 1 0 -0.394636 -3.447268 -0.632373 38 1 0 -1.022498 1.255034 -1.303286 39 1 0 -2.679153 0.066401 -2.540511 40 1 0 -5.972091 -1.251228 0.896117 41 1 0 -5.068068 -0.265284 -3.175531 42 1 0 -3.649195 1.970900 2.350794 43 1 0 3.071651 -1.160822 3.223303 44 1 0 -3.091778 4.355841 -1.006466 45 1 0 5.088252 -0.786811 2.303848 46 1 0 3.129419 -0.282613 -1.469895 47 1 0 7.228752 -0.167716 1.287756 48 1 0 5.289368 0.336969 -2.506113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521000 4.240004 6.279423 0.000000 5 N 4.941966 3.367660 6.041166 2.975165 0.000000 6 N 2.557707 5.335710 8.665807 3.075265 4.854516 7 N 5.853838 4.486865 6.286120 2.841857 1.350139 8 N 7.008926 4.507982 5.881377 4.799396 2.183677 9 N 9.329282 12.819192 15.682577 9.469531 11.210212 10 C 3.787826 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544479 2.883052 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145839 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249320 9.920275 4.310740 5.660405 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585650 21 C 5.786113 3.395723 5.781108 4.212467 1.339089 22 C 1.710648 5.994123 10.104227 5.030560 5.789285 23 C 7.460992 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622824 11.064997 5.108626 6.659127 25 C 6.973043 4.994426 6.159754 4.057463 2.083800 26 C 4.693865 8.700606 12.364520 6.454500 7.742397 27 C 4.962489 8.054202 10.996005 4.859287 6.820677 28 C 6.064790 9.972732 13.458236 7.381082 8.792287 29 C 6.276923 9.412166 12.207111 6.029327 7.989542 30 C 6.749112 10.296838 13.390826 7.201997 8.906626 31 C 8.172087 11.684918 14.643014 8.430272 10.160612 32 H 2.789244 2.394174 6.058282 3.295624 4.033731 33 H 3.239392 3.871459 7.397464 2.523898 2.072549 34 H 3.183841 2.296484 6.430140 3.339229 2.055263 35 H 4.385295 4.978224 6.914440 2.507558 5.179716 36 H 4.821294 3.967519 5.428293 3.088413 5.112160 37 H 3.909536 4.672827 7.043262 3.829354 5.900394 38 H 5.132294 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894472 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298025 5.180707 2.588764 4.749504 5.410786 42 H 5.647593 2.985724 5.846988 4.863295 2.123937 43 H 2.442975 6.797375 11.061089 6.059872 6.584572 44 H 7.926601 5.987980 6.569424 4.656257 3.121360 45 H 4.423410 8.665458 12.603988 6.932119 7.926112 46 H 4.890315 7.443457 10.076203 3.966029 6.213040 47 H 6.762498 10.822965 14.448033 8.406512 9.669239 48 H 7.097246 9.893135 12.322264 6.208020 8.342793 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588684 10.913610 13.000314 0.000000 10 C 3.204404 2.955725 4.401676 10.338450 0.000000 11 C 2.479284 4.452842 5.824579 10.008107 1.553577 12 C 3.573780 2.420059 3.593955 10.422421 1.543450 13 C 4.635005 3.282229 4.147049 11.755481 1.526407 14 C 2.980254 5.376712 6.881277 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.503999 4.073997 4.243761 12.872237 2.558087 17 C 5.433463 3.601762 4.519709 12.109187 2.540345 18 C 1.375662 6.061309 7.812488 6.845122 4.388415 19 C 6.825729 4.960782 4.704368 14.155477 3.846244 20 C 6.768293 4.568896 4.955898 13.453482 3.829488 21 C 6.079090 2.197296 1.320752 12.471269 3.520475 22 C 2.309125 6.451308 7.900412 7.753214 4.739065 23 C 7.344577 5.142717 5.022157 14.393513 4.310439 24 C 2.447951 6.832043 8.743946 5.378830 5.503005 25 C 6.506030 1.320352 1.352013 12.062932 4.057659 26 C 3.733928 7.965286 9.784189 4.820108 6.772916 27 C 2.819334 6.733139 8.828076 4.820966 5.587080 28 C 4.864442 8.861766 10.769279 3.501764 7.875885 29 C 4.200724 7.768358 9.905381 3.502154 6.878380 30 C 5.055086 8.777214 10.828812 2.586319 7.925831 31 C 6.447673 9.929335 12.006413 1.159471 9.245215 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012059 2.714609 4.196466 9.453228 2.150165 34 H 3.972555 3.295220 3.911232 11.024338 2.194048 35 H 2.725793 5.315890 7.083624 9.203214 2.808862 36 H 4.012505 5.451393 6.766104 10.956118 2.750176 37 H 3.220050 6.383766 7.831214 10.051706 3.485350 38 H 3.786861 2.023475 4.124483 9.705947 1.926969 39 H 5.190635 3.551317 4.893903 11.390054 2.707253 40 H 7.567626 5.763465 5.185402 15.006624 4.704598 41 H 7.498340 5.176996 5.595960 13.842443 4.699245 42 H 6.382264 3.221592 2.148243 13.029413 3.915000 43 H 3.348409 7.280488 8.624416 7.723952 5.746918 44 H 7.236597 2.096538 2.144005 12.309949 4.891406 45 H 4.094356 8.308928 9.962373 5.620154 7.047026 46 H 2.437112 6.043016 8.196267 5.637911 4.827685 47 H 5.827903 9.779864 11.618939 3.482954 8.843852 48 H 4.827374 7.962503 10.164656 3.483763 7.219928 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537179 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396514 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815360 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792988 2.523421 3.431658 5.994502 5.375215 22 C 3.902107 4.471721 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538031 6.991663 5.288681 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156189 26 C 6.147541 6.640067 8.275347 6.579058 4.716045 27 C 5.191283 5.842380 7.011929 5.292836 4.107538 28 C 7.333628 7.783393 9.376163 7.637275 5.959761 29 C 6.549449 7.112682 8.277438 6.556562 5.489252 30 C 7.510473 7.994361 9.381576 7.631566 6.287115 31 C 8.882119 9.323329 10.679018 8.929403 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754482 3.735696 39 H 3.715924 3.897552 2.124791 3.557364 4.884527 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756703 6.230369 5.514561 43 H 4.933716 5.328002 7.129709 5.814390 3.485412 44 H 6.436313 4.443281 4.780870 7.211966 7.010663 45 H 6.334654 6.776594 8.535238 6.906707 4.843738 46 H 4.536223 5.281652 6.177596 4.507717 3.699363 47 H 8.271504 8.665041 10.352889 8.619778 6.853693 48 H 7.009064 7.574003 8.532562 6.864836 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183401 6.832175 4.136891 4.805314 22 C 6.630135 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885416 7.713651 1.466523 9.229007 9.082052 25 C 4.524883 4.138690 7.343683 5.119426 4.769644 26 C 9.089183 9.062412 2.503048 10.450083 10.429767 27 C 8.086107 7.495294 2.473958 9.374131 8.860159 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401595 8.657416 3.750136 10.671036 10.009294 30 C 10.425314 9.874099 4.258833 11.736608 11.242207 31 C 11.767866 11.088281 5.685661 13.063123 12.444256 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453680 3.625851 5.440117 5.704314 34 H 2.948121 4.201324 4.645751 4.234731 5.203376 35 H 4.561425 3.783863 4.042500 5.577361 4.943081 36 H 3.386633 2.934395 5.317674 4.161628 3.785819 37 H 4.563281 4.567145 4.301570 5.516595 5.516057 38 H 3.950531 2.846107 4.892416 4.996620 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350062 4.695231 7.061133 4.014594 5.210189 43 H 7.542369 8.249842 2.210084 8.887727 9.511549 44 H 5.392709 4.652199 8.082075 5.858648 5.164937 45 H 9.207300 9.450291 2.733279 10.574889 10.795511 46 H 7.330150 6.545268 2.659116 8.569900 7.894936 47 H 11.206151 11.074274 4.641329 12.567709 12.451899 48 H 9.742674 8.743351 4.614766 10.953856 10.057240 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761726 8.799863 0.000000 24 C 7.889521 2.532270 9.736543 0.000000 25 C 2.086654 7.655501 5.204225 8.115848 0.000000 26 C 8.910441 3.019372 11.032939 1.398951 9.209989 27 C 8.126339 3.764534 9.687899 1.398626 8.015542 28 C 9.991236 4.398998 12.128454 2.417414 10.087847 29 C 9.296323 4.943704 10.913609 2.418031 9.005972 30 C 10.170441 5.203059 12.078947 2.792512 9.998657 31 C 11.424621 6.606479 13.343513 4.219360 11.110420 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779414 6.088762 4.654250 3.879716 34 H 2.642706 4.402553 5.188256 5.930565 4.126456 35 H 6.314925 4.844168 5.705695 4.822751 6.493039 36 H 5.973250 5.788579 4.299586 6.342465 6.424439 37 H 6.864151 4.693262 5.910817 5.330206 7.510000 38 H 3.744631 5.589147 5.043353 5.593862 3.222445 39 H 4.669763 7.182496 3.363347 7.317108 4.217478 40 H 4.587826 8.500845 2.156269 9.957271 5.816609 41 H 5.637113 9.353544 2.136792 9.739876 5.278680 42 H 1.077124 6.819316 4.894609 8.231698 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439182 44 H 3.127449 8.503141 5.729773 8.726146 1.077030 45 H 9.004976 2.721327 11.277813 2.156389 9.523181 46 H 7.544363 4.025678 8.785934 2.139168 7.330896 47 H 10.825732 5.057552 13.115257 3.397044 10.980244 48 H 9.665474 5.881908 11.063443 3.397907 9.161460 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116871 8.060037 7.491155 8.366734 33 H 5.700687 4.999905 6.808013 6.231171 7.041217 34 H 6.923212 6.443573 8.159205 7.755427 8.531042 35 H 6.172969 4.573585 7.098137 5.754550 6.922980 36 H 7.650985 6.267258 8.691249 7.495997 8.627380 37 H 6.514733 5.462670 7.588457 6.702674 7.674092 38 H 6.891044 5.291640 7.754818 6.369220 7.531048 39 H 8.694440 6.920979 9.574784 7.990993 9.265935 40 H 11.121557 10.208029 12.351329 11.532261 12.544075 41 H 11.112943 9.385149 12.036477 10.454521 11.740953 42 H 9.187462 8.623295 10.347435 9.848578 10.652782 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823140 8.485960 10.599465 9.368274 10.394121 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358964 3.320350 0.000000 34 H 9.900627 2.562847 1.772888 0.000000 35 H 8.158437 3.051447 4.241235 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514448 1.770872 37 H 8.971573 2.478920 4.893475 4.822193 1.768347 38 H 8.703077 4.021760 2.542105 3.481320 3.451791 39 H 10.411938 4.275016 4.487696 4.651914 3.447654 40 H 13.897062 4.515764 6.118435 4.701825 6.460998 41 H 12.878497 5.762693 6.552191 6.205032 5.489080 42 H 11.953119 4.685810 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595135 5.162649 5.902281 44 H 11.418323 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835341 5.862761 6.895499 6.658340 46 H 4.585395 5.543557 4.556136 5.982380 3.686113 47 H 2.667186 8.938092 7.672372 8.974647 8.124960 48 H 2.667297 8.013397 6.747085 8.315351 5.951552 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055463 4.604984 2.384969 0.000000 40 H 4.984568 6.186023 5.968013 4.938623 0.000000 41 H 4.434152 6.199487 4.709915 2.494029 4.285751 42 H 6.207918 6.989133 4.556786 5.337880 4.230134 43 H 6.830528 5.666500 6.564177 8.234038 9.338803 44 H 7.101545 8.264565 3.739656 4.574150 6.584471 45 H 7.986010 6.764724 7.383889 9.193931 11.159237 46 H 5.410216 4.809933 4.430636 5.916717 9.453767 47 H 9.686121 8.518122 8.764750 10.624360 13.251024 48 H 7.716448 7.080908 6.490709 7.973188 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392405 7.465838 0.000000 44 H 5.474063 4.155702 9.290446 0.000000 45 H 11.551901 9.162432 2.247657 10.213616 0.000000 46 H 8.373069 8.100962 4.775008 7.773887 4.281633 47 H 13.082134 11.137031 4.691917 11.499538 2.448972 48 H 10.396505 10.303261 6.323595 9.415089 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648882383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250687519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2510 2061. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003312 -0.000002086 2 9 0.000000412 -0.000003468 -0.000000861 3 9 0.000000134 -0.000000142 -0.000000616 4 8 -0.000000198 0.000001374 0.000000604 5 7 -0.000000490 -0.000001818 0.000002846 6 7 0.000000369 0.000000179 -0.000001450 7 7 -0.000001021 -0.000000225 0.000004107 8 7 -0.000001099 -0.000002160 0.000005016 9 7 -0.000000461 0.000005083 0.000000515 10 6 0.000000018 -0.000000317 0.000000013 11 6 0.000000474 -0.000000629 -0.000001912 12 6 -0.000000205 -0.000001833 0.000001378 13 6 0.000000051 -0.000000294 -0.000000193 14 6 0.000000668 0.000001009 -0.000003151 15 6 0.000000395 -0.000001049 -0.000001690 16 6 0.000000265 -0.000001843 -0.000000606 17 6 -0.000000095 0.000001347 0.000000125 18 6 0.000000375 -0.000000628 -0.000001262 19 6 0.000000262 -0.000001846 -0.000000759 20 6 -0.000000068 0.000001425 -0.000000038 21 6 -0.000000619 -0.000003014 0.000003716 22 6 0.000000531 -0.000002460 -0.000001684 23 6 0.000000138 -0.000000176 -0.000000470 24 6 0.000000166 0.000000579 -0.000000944 25 6 -0.000001150 -0.000000647 0.000005268 26 6 0.000000244 -0.000000101 -0.000001012 27 6 -0.000000044 0.000002461 -0.000000510 28 6 0.000000082 0.000001033 -0.000000575 29 6 -0.000000226 0.000003639 -0.000000196 30 6 -0.000000193 0.000002901 -0.000000119 31 6 -0.000000103 0.000004161 0.000000095 32 1 0.000000665 -0.000001871 -0.000002430 33 1 -0.000000294 -0.000001667 0.000001685 34 1 -0.000000003 -0.000003253 0.000000786 35 1 0.000000485 0.000002240 -0.000002642 36 1 0.000000681 0.000001326 -0.000003262 37 1 0.000001006 0.000000723 -0.000004506 38 1 -0.000000546 0.000001435 0.000001912 39 1 -0.000000259 0.000002591 0.000000442 40 1 0.000000433 -0.000003097 -0.000001083 41 1 -0.000000201 0.000002699 0.000000176 42 1 -0.000000500 -0.000004372 0.000003150 43 1 0.000000580 -0.000003404 -0.000001704 44 1 -0.000001490 0.000000382 0.000006291 45 1 0.000000402 -0.000001548 -0.000001341 46 1 -0.000000064 0.000002993 -0.000000501 47 1 0.000000132 0.000000509 -0.000000680 48 1 -0.000000329 0.000005087 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000033 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 19 20 112 DE= -4.05D-11 DEPred=-1.69D-12 R= 2.39D+01 Trust test= 2.39D+01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00266 0.00342 0.00385 0.00634 Eigenvalues --- 0.00808 0.01012 0.01390 0.01544 0.01594 Eigenvalues --- 0.01776 0.01873 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02310 0.02320 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02558 0.02973 0.03234 0.04099 Eigenvalues --- 0.04888 0.04973 0.05205 0.05566 0.05677 Eigenvalues --- 0.05756 0.05882 0.05979 0.06414 0.06597 Eigenvalues --- 0.07671 0.08289 0.08574 0.09339 0.12304 Eigenvalues --- 0.15093 0.15469 0.15607 0.15890 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16014 Eigenvalues --- 0.16038 0.16093 0.16130 0.16751 0.17403 Eigenvalues --- 0.18003 0.19762 0.20623 0.21958 0.22135 Eigenvalues --- 0.22753 0.23164 0.23215 0.24009 0.24097 Eigenvalues --- 0.24293 0.24637 0.24754 0.25000 0.25042 Eigenvalues --- 0.25219 0.25906 0.26752 0.27250 0.28208 Eigenvalues --- 0.28916 0.29507 0.30199 0.30624 0.32472 Eigenvalues --- 0.33449 0.34035 0.34246 0.34789 0.34978 Eigenvalues --- 0.35067 0.35130 0.35355 0.35572 0.35814 Eigenvalues --- 0.35940 0.35942 0.35969 0.36053 0.36083 Eigenvalues --- 0.36169 0.36418 0.36591 0.36662 0.36898 Eigenvalues --- 0.37392 0.41629 0.42607 0.43068 0.43328 Eigenvalues --- 0.43726 0.44674 0.46101 0.46654 0.47132 Eigenvalues --- 0.47469 0.47644 0.48143 0.48338 0.48511 Eigenvalues --- 0.48763 0.50269 0.50627 0.51525 0.53216 Eigenvalues --- 0.53550 0.54080 0.56425 0.57264 0.61415 Eigenvalues --- 0.64515 0.66501 1.28285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.60199007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36871120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00001 -0.00001 3.13731 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 0.00000 0.00000 -0.00001 -0.00001 1.06291 D12 3.13055 0.00000 0.00000 -0.00001 -0.00001 3.13054 D13 1.96934 0.00000 0.00000 -0.00001 -0.00001 1.96934 D14 -2.23857 0.00000 0.00000 -0.00001 -0.00001 -2.23858 D15 -0.17094 0.00000 0.00000 -0.00001 -0.00001 -0.17095 D16 -0.02112 0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12654 D18 -3.01571 -0.00000 0.00000 0.00000 0.00000 -3.01571 D19 0.13195 -0.00000 0.00000 0.00000 0.00000 0.13196 D20 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13867 D24 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D25 3.13226 0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 -0.00000 0.00000 0.00000 0.00000 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 0.00000 0.00000 0.00000 0.00000 -0.92197 D31 1.23182 0.00000 0.00000 0.00000 0.00000 1.23182 D32 -3.00171 0.00000 0.00000 0.00000 0.00000 -3.00171 D33 -2.98316 0.00000 0.00000 0.00000 0.00000 -2.98316 D34 -0.82937 -0.00000 0.00000 0.00000 0.00000 -0.82937 D35 1.22028 0.00000 0.00000 0.00000 0.00000 1.22028 D36 1.17288 0.00000 0.00000 0.00000 0.00000 1.17289 D37 -2.95651 -0.00000 0.00000 0.00000 0.00000 -2.95651 D38 -0.90686 0.00000 0.00000 0.00000 0.00000 -0.90686 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 0.00000 0.00000 1.25168 D44 -0.85231 -0.00000 0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 -0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 -0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20554 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 -0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D59 1.04850 -0.00000 0.00000 0.00000 0.00000 1.04850 D60 -3.11263 0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84640 0.00000 0.00000 0.00002 0.00002 1.84641 D64 -1.28853 0.00000 0.00000 0.00001 0.00001 -1.28851 D65 -2.27435 0.00000 0.00000 0.00002 0.00002 -2.27433 D66 0.87391 0.00000 0.00000 0.00001 0.00001 0.87393 D67 -0.18490 0.00000 0.00000 0.00002 0.00002 -0.18489 D68 2.96336 0.00000 0.00000 0.00002 0.00002 2.96337 D69 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D70 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D71 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D74 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00000 0.00007 0.00007 -3.06196 D90 0.07933 0.00000 0.00000 0.00007 0.00007 0.07940 D91 0.08228 0.00000 0.00000 0.00008 0.00008 0.08236 D92 -3.05955 0.00000 0.00000 0.00008 0.00008 -3.05947 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.259778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568458 2.601302 2 9 0 -3.556835 -0.948618 1.732526 3 9 0 -6.924168 -0.956236 -1.508433 4 8 0 -0.782459 0.317856 -1.213063 5 7 0 -2.185507 1.986132 0.811762 6 7 0 1.563808 -1.043264 0.235934 7 7 0 -1.977152 2.728114 -0.296807 8 7 0 -3.799975 3.456474 0.806305 9 7 0 8.661240 0.770496 -1.745183 10 6 0 -1.503145 -0.183680 -0.114878 11 6 0 -0.863792 -1.545509 0.272742 12 6 0 -1.377434 0.813516 1.056461 13 6 0 -2.968396 -0.395096 -0.486708 14 6 0 -0.773888 -2.473147 -0.935625 15 6 0 0.492088 -1.363915 0.888209 16 6 0 -3.929418 -0.769885 0.444910 17 6 0 -3.407401 -0.218027 -1.795944 18 6 0 2.656643 -0.934460 1.064377 19 6 0 -5.260752 -0.964998 0.137149 20 6 0 -4.734532 -0.403556 -2.158103 21 6 0 -3.281054 2.423677 1.445394 22 6 0 2.397081 -1.182598 2.384957 23 6 0 -5.637961 -0.774185 -1.179996 24 6 0 3.953437 -0.572927 0.482735 25 6 0 -2.970362 3.596938 -0.251972 26 6 0 5.120806 -0.537426 1.252835 27 6 0 4.031222 -0.254612 -0.876963 28 6 0 6.331905 -0.191565 0.686069 29 6 0 5.237719 0.091908 -1.455173 30 6 0 6.396805 0.125711 -0.674841 31 6 0 7.646035 0.481611 -1.265311 32 1 0 -1.518440 -1.986325 1.025288 33 1 0 -0.334408 1.113623 1.139819 34 1 0 -1.701164 0.378226 1.996733 35 1 0 -0.098829 -2.050062 -1.675076 36 1 0 -1.754768 -2.608270 -1.388269 37 1 0 -0.394648 -3.447288 -0.632338 38 1 0 -1.022487 1.255009 -1.303302 39 1 0 -2.679149 0.066364 -2.540516 40 1 0 -5.972092 -1.251200 0.896133 41 1 0 -5.068065 -0.265320 -3.175530 42 1 0 -3.649184 1.970924 2.350763 43 1 0 3.071654 -1.160835 3.223310 44 1 0 -3.091744 4.355834 -1.006516 45 1 0 5.088281 -0.786983 2.303812 46 1 0 3.129374 -0.282451 -1.469848 47 1 0 7.228773 -0.167858 1.287719 48 1 0 5.289315 0.337159 -2.506069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521011 4.240002 6.279423 0.000000 5 N 4.941984 3.367656 6.041171 2.975165 0.000000 6 N 2.557707 5.335703 8.665802 3.075257 4.854500 7 N 5.853855 4.486864 6.286131 2.841859 1.350139 8 N 7.008946 4.507976 5.881377 4.799394 2.183677 9 N 9.329282 12.819172 15.682558 9.469503 11.210158 10 C 3.787836 2.866300 5.650339 1.406036 2.456087 11 C 2.830144 3.120854 6.344130 2.384610 3.809194 12 C 3.544496 2.883048 6.362151 2.398002 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145843 6.360431 2.804772 4.993115 15 C 1.743645 4.156816 7.804547 2.977947 4.289309 16 C 5.209068 1.352301 3.580335 3.719598 3.281987 17 C 6.196670 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249315 9.920271 4.310737 5.660396 19 C 6.519257 2.334273 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585656 21 C 5.786132 3.395714 5.781106 4.212465 1.339089 22 C 1.710648 5.994124 10.104227 5.030565 5.789292 23 C 7.460995 3.583894 1.339904 4.976902 4.848288 24 C 3.971890 7.622815 11.064989 5.108614 6.659105 25 C 6.973062 4.994423 6.159762 4.057462 2.083800 26 C 4.693867 8.700611 12.364522 6.454509 7.742421 27 C 4.962486 8.054172 10.995982 4.859239 6.820590 28 C 6.064791 9.972731 13.458233 7.381083 8.792296 29 C 6.276920 9.412135 12.207086 6.029279 7.989453 30 C 6.749111 10.296821 13.390810 7.201973 8.906583 31 C 8.172086 11.684899 14.642996 8.430246 10.160562 32 H 2.789244 2.394175 6.058277 3.295624 4.033731 33 H 3.239412 3.871456 7.397465 2.523896 2.072549 34 H 3.183857 2.296483 6.430144 3.339230 2.055263 35 H 4.385290 4.978226 6.914441 2.507557 5.179716 36 H 4.821290 3.967524 5.428292 3.088413 5.112162 37 H 3.909523 4.672832 7.043260 3.829354 5.900394 38 H 5.132307 4.527156 6.305674 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328693 3.894478 40 H 6.937038 2.573825 2.602958 5.817468 4.982536 41 H 8.298029 5.180707 2.588764 4.749504 5.410792 42 H 5.647612 2.985711 5.846980 4.863292 2.123937 43 H 2.442976 6.797377 11.061090 6.059877 6.584580 44 H 7.926619 5.987978 6.569436 4.656257 3.121360 45 H 4.423413 8.665478 12.603999 6.932147 7.926182 46 H 4.890309 7.443411 10.076169 3.965947 6.212903 47 H 6.762500 10.822974 14.448036 8.406525 9.669274 48 H 7.097243 9.893092 12.322229 6.207952 8.342665 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588682 10.913545 13.000249 0.000000 10 C 3.204396 2.955728 4.401674 10.338427 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573766 2.420058 3.593955 10.422382 1.543450 13 C 4.634998 3.282235 4.147046 11.755459 1.526406 14 C 2.980258 5.376714 6.881274 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503993 4.074001 4.243757 12.872217 2.558086 17 C 5.433457 3.601773 4.519709 12.109164 2.540345 18 C 1.375662 6.061298 7.812479 6.845121 4.388411 19 C 6.825723 4.960789 4.704365 14.155457 3.846243 20 C 6.768288 4.568908 4.955900 13.453461 3.829487 21 C 6.079076 2.197296 1.320752 12.471214 3.520472 22 C 2.309125 6.451314 7.900420 7.753214 4.739069 23 C 7.344572 5.142727 5.022157 14.393493 4.310438 24 C 2.447950 6.832017 8.743923 5.378830 5.502994 25 C 6.506014 1.320352 1.352013 12.062861 4.057658 26 C 3.733925 7.965309 9.784220 4.820108 6.772924 27 C 2.819334 6.733038 8.827979 4.820967 5.587041 28 C 4.864439 8.861772 10.769292 3.501764 7.875886 29 C 4.200723 7.768253 9.905277 3.502155 6.878341 30 C 5.055083 8.777162 10.828763 2.586320 7.925811 31 C 6.447671 9.929275 12.006355 1.159471 9.245193 32 H 3.318539 4.917753 5.905711 10.904195 2.133013 33 H 3.012041 2.714606 4.196468 9.453183 2.150164 34 H 3.972542 3.295220 3.911233 11.024302 2.194049 35 H 2.725796 5.315891 7.083621 9.203221 2.808862 36 H 4.012508 5.451398 6.766103 10.956124 2.750177 37 H 3.220059 6.383768 7.831212 10.051729 3.485351 38 H 3.786849 2.023477 4.124480 9.705904 1.926969 39 H 5.190628 3.551329 4.893905 11.390030 2.707254 40 H 7.567621 5.763470 5.185398 15.006606 4.704597 41 H 7.498334 5.177010 5.595963 13.842421 4.699245 42 H 6.382250 3.221592 2.148243 13.029365 3.914995 43 H 3.348409 7.280494 8.624427 7.723952 5.746922 44 H 7.236581 2.096538 2.144005 12.309871 4.891406 45 H 4.094351 8.309000 9.962458 5.620155 7.047051 46 H 2.437114 6.042858 8.196116 5.637912 4.827621 47 H 5.827900 9.779900 11.618986 3.482953 8.843863 48 H 4.827375 7.962352 10.164504 3.483764 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847591 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842441 4.483203 17 C 3.537176 3.649803 1.392184 3.572269 4.870703 18 C 3.659717 4.396506 5.859851 4.258651 2.213768 19 C 4.437188 4.369028 2.443129 4.853587 5.815358 20 C 4.711230 4.804663 2.431639 4.632964 6.125346 21 C 4.792986 2.523421 3.431654 5.994499 5.375213 22 C 3.902108 4.471727 6.136364 4.769363 2.429430 23 C 5.049563 5.067013 2.784050 5.158042 6.496365 24 C 4.918914 5.538012 6.991654 5.288685 3.573655 25 C 5.581911 3.463647 3.998930 6.491365 6.156187 26 C 6.147538 6.640085 8.275353 6.579042 4.716044 27 C 5.191281 5.842311 7.011897 5.292865 4.107537 28 C 7.333625 7.783398 9.376163 7.637264 5.959759 29 C 6.549447 7.112614 8.277404 6.556588 5.489251 30 C 7.510469 7.994328 9.381558 7.631573 6.287113 31 C 8.882115 9.323292 10.678997 8.929411 7.695620 32 H 1.090509 2.803563 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893334 4.193911 3.012347 35 H 2.152612 4.158871 3.519312 1.086965 2.718531 36 H 2.163852 4.222287 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426806 2.678850 3.754482 3.735696 39 H 3.715922 3.897555 2.124791 3.557360 4.884526 40 H 5.154606 5.039805 3.415750 5.645336 6.465167 41 H 5.586177 5.717901 3.413973 5.322747 6.973965 42 H 4.943873 2.859311 3.756695 6.230365 5.514558 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436313 4.443281 4.780873 7.211967 7.010661 45 H 6.334649 6.776648 8.535258 6.906672 4.843735 46 H 4.536222 5.281543 6.177544 4.507771 3.699362 47 H 8.271500 8.665067 10.352898 8.619756 6.853692 48 H 7.009062 7.573908 8.532515 6.864877 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742948 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408839 4.183400 6.832168 4.136886 4.805313 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594380 1.383318 1.382116 24 C 7.885407 7.713642 1.466522 9.228999 9.082044 25 C 4.524884 4.138697 7.343673 5.119430 4.769653 26 C 9.089188 9.062416 2.503048 10.450087 10.429770 27 C 8.086078 7.495263 2.473956 9.374105 8.860132 28 C 10.280436 10.050630 3.768628 11.631389 11.428048 29 C 9.401564 8.657383 3.750135 10.671008 10.009264 30 C 10.425297 9.874081 4.258832 11.736592 11.242190 31 C 11.767847 11.088259 5.685660 13.063105 12.444236 32 H 2.762133 3.828107 4.305726 3.979547 4.793994 33 H 4.117596 4.453682 3.625841 5.440117 5.704315 34 H 2.948123 4.201328 4.645742 4.234733 5.203380 35 H 4.561427 3.783862 4.042499 5.577363 4.943080 36 H 3.386637 2.934392 5.317674 4.161630 3.785815 37 H 4.563283 4.567142 4.301573 5.516597 5.516054 38 H 3.950531 2.846110 4.892410 4.996621 4.154612 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636186 1.078875 3.402707 41 H 3.828666 2.159467 8.837176 3.391242 1.079588 42 H 3.350051 4.695225 7.061127 4.014582 5.210183 43 H 7.542371 8.249845 2.210084 8.887729 9.511551 44 H 5.392711 4.652208 8.082065 5.858654 5.164950 45 H 9.207318 9.450308 2.733278 10.574904 10.795524 46 H 7.330105 6.545220 2.659114 8.569861 7.894895 47 H 11.206159 11.074280 4.641329 12.567716 12.451904 48 H 9.742631 8.743304 4.614765 10.953818 10.057198 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761723 8.799863 0.000000 24 C 7.889501 2.532270 9.736535 0.000000 25 C 2.086654 7.655508 5.204232 8.115822 0.000000 26 C 8.910469 3.019375 11.032941 1.398951 9.210016 27 C 8.126252 3.764531 9.687873 1.398626 8.015437 28 C 9.991249 4.399001 12.128452 2.417414 10.087856 29 C 9.296232 4.943701 10.913581 2.418030 9.005860 30 C 10.170398 5.203059 12.078931 2.792511 9.998602 31 C 11.424571 6.606479 13.343495 4.219359 11.110355 32 H 4.767748 4.222083 4.827320 5.677456 5.908663 33 H 3.239189 3.779422 6.088763 4.654227 3.879715 34 H 2.642707 4.402556 5.188259 5.930548 4.126457 35 H 6.314922 4.844164 5.705695 4.822752 6.493038 36 H 5.973248 5.788577 4.299585 6.342467 6.424441 37 H 6.864149 4.693255 5.910815 5.330215 7.510000 38 H 3.744629 5.589153 5.043356 5.593845 3.222444 39 H 4.669764 7.182499 3.363348 7.317099 4.217487 40 H 4.587820 8.500845 2.156269 9.957263 5.816611 41 H 5.637113 9.353546 2.136792 9.739868 5.278692 42 H 1.077124 6.819325 4.894601 8.231680 3.143079 43 H 7.507770 1.076271 9.767087 2.938355 8.439190 44 H 3.127448 8.503147 5.729783 8.726118 1.077030 45 H 9.005054 2.721333 11.277826 2.156388 9.523262 46 H 7.544227 4.025672 8.785897 2.139168 7.330734 47 H 10.825774 5.057557 13.115262 3.397043 10.980286 48 H 9.665342 5.881905 11.063404 3.397907 9.161297 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366734 33 H 5.700710 4.999821 6.808020 6.231090 7.041178 34 H 6.923228 6.443514 8.159210 7.755368 8.531012 35 H 6.172951 4.573614 7.098123 5.754575 6.922984 36 H 7.650970 6.267281 8.691238 7.496019 8.627384 37 H 6.514708 5.462724 7.588442 6.702725 7.674110 38 H 6.891060 5.291568 7.754821 6.369148 7.531013 39 H 8.694444 6.920947 9.574782 7.990958 9.265915 40 H 11.121560 10.208004 12.351328 11.532234 12.544060 41 H 11.112945 9.385124 12.036474 10.454493 11.740936 42 H 9.187491 8.623217 10.347449 9.848497 10.652745 43 H 2.910402 4.307465 4.243385 5.305601 5.282746 44 H 9.823168 8.485850 10.599474 9.368154 10.394061 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358921 3.320351 0.000000 34 H 9.900594 2.562849 1.772888 0.000000 35 H 8.158443 3.051447 4.241231 4.684682 0.000000 36 H 9.896341 2.503582 4.718171 4.514451 1.770872 37 H 8.971594 2.478920 4.893473 4.822194 1.768347 38 H 8.703037 4.021760 2.542103 3.481320 3.451791 39 H 10.411916 4.275013 4.487697 4.651918 3.447651 40 H 13.897045 4.515762 6.118435 4.701826 6.461000 41 H 12.878477 5.762687 6.552193 6.205036 5.489078 42 H 11.953076 4.685806 3.631679 2.541025 6.706768 43 H 6.615914 5.155744 4.595144 5.162653 5.902277 44 H 11.418252 6.842989 4.766717 5.174416 7.102114 45 H 4.570567 6.835335 5.862827 6.895548 6.658305 46 H 4.585395 5.543561 4.556004 5.982289 3.686171 47 H 2.667186 8.938089 7.672403 8.974669 8.124937 48 H 2.667297 8.013401 6.746974 8.315270 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791239 0.000000 39 H 3.055457 4.604979 2.384974 0.000000 40 H 4.984572 6.186025 5.968014 4.938624 0.000000 41 H 4.434146 6.199481 4.709919 2.494029 4.285751 42 H 6.207913 6.989129 4.556782 5.337876 4.230122 43 H 6.830525 5.666493 6.564184 8.234041 9.338804 44 H 7.101548 8.264566 3.739656 4.574161 6.584475 45 H 7.985979 6.764667 7.383934 9.193948 11.159252 46 H 5.410261 4.810026 4.430515 5.916666 9.453730 47 H 9.686100 8.518089 8.764772 10.624366 13.251030 48 H 7.716484 7.080985 6.490604 7.973138 11.870853 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392407 7.465850 0.000000 44 H 5.474078 4.155701 9.290454 0.000000 45 H 11.551912 9.162508 2.247672 10.213699 0.000000 46 H 8.373031 8.100840 4.775000 7.773717 4.281633 47 H 13.082137 11.137074 4.691925 11.499581 2.448973 48 H 10.396465 10.303143 6.323590 9.414911 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7658723594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7260528654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3335 2782. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003286 -0.000002118 2 9 0.000000304 -0.000003471 -0.000000933 3 9 0.000000157 -0.000000139 -0.000000598 4 8 -0.000000273 0.000001406 0.000000582 5 7 -0.000000787 -0.000001795 0.000003075 6 7 0.000000325 0.000000228 -0.000001315 7 7 -0.000000855 -0.000000241 0.000003859 8 7 -0.000000966 -0.000002384 0.000005216 9 7 -0.000000424 0.000005090 0.000000465 10 6 0.000000126 -0.000000441 -0.000000018 11 6 0.000000421 -0.000000485 -0.000001750 12 6 -0.000000125 -0.000001793 0.000001450 13 6 0.000000015 -0.000000231 -0.000000287 14 6 0.000000703 0.000000960 -0.000003209 15 6 0.000000624 -0.000001085 -0.000001762 16 6 0.000000157 -0.000001893 -0.000000393 17 6 -0.000000052 0.000001374 0.000000170 18 6 0.000000182 -0.000000626 -0.000001429 19 6 0.000000384 -0.000001833 -0.000000703 20 6 -0.000000148 0.000001411 -0.000000027 21 6 -0.000000558 -0.000003111 0.000003734 22 6 0.000000589 -0.000002547 -0.000001575 23 6 0.000000138 -0.000000157 -0.000000585 24 6 0.000000300 0.000000579 -0.000000932 25 6 -0.000001293 -0.000000488 0.000005209 26 6 0.000000237 -0.000000059 -0.000001011 27 6 -0.000000005 0.000002461 -0.000000691 28 6 0.000000036 0.000001036 -0.000000506 29 6 -0.000000206 0.000003576 -0.000000106 30 6 -0.000000145 0.000002961 -0.000000349 31 6 -0.000000278 0.000004100 0.000000248 32 1 0.000000731 -0.000001908 -0.000002452 33 1 -0.000000295 -0.000001633 0.000001737 34 1 -0.000000016 -0.000003315 0.000000659 35 1 0.000000471 0.000002228 -0.000002631 36 1 0.000000675 0.000001332 -0.000003257 37 1 0.000000992 0.000000745 -0.000004509 38 1 -0.000000555 0.000001439 0.000001918 39 1 -0.000000232 0.000002605 0.000000433 40 1 0.000000432 -0.000003107 -0.000001088 41 1 -0.000000212 0.000002709 0.000000174 42 1 -0.000000471 -0.000004288 0.000003018 43 1 0.000000614 -0.000003378 -0.000001671 44 1 -0.000001455 0.000000390 0.000006252 45 1 0.000000403 -0.000001492 -0.000001333 46 1 -0.000000028 0.000002961 -0.000000461 47 1 0.000000145 0.000000550 -0.000000656 48 1 -0.000000329 0.000005044 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000051 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 19 20 113 DE= -7.28D-12 DEPred=-2.26D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00246 0.00331 0.00362 0.00634 Eigenvalues --- 0.00802 0.01009 0.01402 0.01539 0.01595 Eigenvalues --- 0.01778 0.01872 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02310 0.02320 0.02323 0.02334 0.02507 Eigenvalues --- 0.02543 0.02557 0.02970 0.03244 0.04104 Eigenvalues --- 0.04895 0.04973 0.05214 0.05580 0.05678 Eigenvalues --- 0.05756 0.05863 0.05988 0.06450 0.06720 Eigenvalues --- 0.07677 0.08324 0.08626 0.09354 0.12364 Eigenvalues --- 0.15101 0.15464 0.15608 0.15897 0.15999 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16014 Eigenvalues --- 0.16038 0.16094 0.16131 0.16739 0.17408 Eigenvalues --- 0.18017 0.19827 0.20652 0.21982 0.22150 Eigenvalues --- 0.22754 0.23166 0.23218 0.24031 0.24112 Eigenvalues --- 0.24313 0.24642 0.24755 0.24998 0.25042 Eigenvalues --- 0.25214 0.25916 0.26792 0.27266 0.28230 Eigenvalues --- 0.28884 0.29532 0.30194 0.30679 0.32482 Eigenvalues --- 0.33454 0.34033 0.34252 0.34814 0.34978 Eigenvalues --- 0.35069 0.35152 0.35353 0.35576 0.35817 Eigenvalues --- 0.35940 0.35942 0.35970 0.36052 0.36084 Eigenvalues --- 0.36172 0.36420 0.36590 0.36665 0.36936 Eigenvalues --- 0.37433 0.41631 0.42610 0.43067 0.43345 Eigenvalues --- 0.43707 0.44683 0.46117 0.46688 0.47140 Eigenvalues --- 0.47486 0.47654 0.48146 0.48350 0.48505 Eigenvalues --- 0.48758 0.50282 0.50773 0.51593 0.53226 Eigenvalues --- 0.53563 0.54083 0.56353 0.57262 0.61443 Eigenvalues --- 0.64411 0.66497 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.92511190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74466712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88622 0.00000 0.00000 -0.00000 -0.00000 -2.88622 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 0.00000 0.00000 -1.01236 D11 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0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000048 0.000004 NO Predicted change in Energy=-2.217678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568439 2.601294 2 9 0 -3.556837 -0.948645 1.732517 3 9 0 -6.924167 -0.956235 -1.508446 4 8 0 -0.782463 0.317881 -1.213054 5 7 0 -2.185525 1.986127 0.811786 6 7 0 1.563814 -1.043258 0.235924 7 7 0 -1.977176 2.728120 -0.296778 8 7 0 -3.800003 3.456459 0.806343 9 7 0 8.661265 0.770441 -1.745187 10 6 0 -1.503148 -0.183670 -0.114876 11 6 0 -0.863787 -1.545500 0.272731 12 6 0 -1.377445 0.813514 1.056474 13 6 0 -2.968398 -0.395090 -0.486709 14 6 0 -0.773880 -2.473125 -0.935646 15 6 0 0.492092 -1.363906 0.888199 16 6 0 -3.929420 -0.769896 0.444903 17 6 0 -3.407402 -0.218005 -1.795943 18 6 0 2.656648 -0.934451 1.064369 19 6 0 -5.260752 -0.965011 0.137138 20 6 0 -4.734532 -0.403536 -2.158106 21 6 0 -3.281075 2.423660 1.445423 22 6 0 2.397082 -1.182581 2.384950 23 6 0 -5.637961 -0.774182 -1.180006 24 6 0 3.953445 -0.572927 0.482729 25 6 0 -2.970391 3.596937 -0.251934 26 6 0 5.120798 -0.537350 1.252849 27 6 0 4.031251 -0.254699 -0.876989 28 6 0 6.331901 -0.191503 0.686083 29 6 0 5.237752 0.091806 -1.455198 30 6 0 6.396822 0.125683 -0.674846 31 6 0 7.646056 0.481568 -1.265316 32 1 0 -1.518433 -1.986328 1.025273 33 1 0 -0.334421 1.113627 1.139839 34 1 0 -1.701175 0.378211 1.996740 35 1 0 -0.098823 -2.050031 -1.675093 36 1 0 -1.754759 -2.608247 -1.388291 37 1 0 -0.394636 -3.447268 -0.632369 38 1 0 -1.022497 1.255034 -1.303284 39 1 0 -2.679151 0.066400 -2.540510 40 1 0 -5.972091 -1.251227 0.896116 41 1 0 -5.068065 -0.265286 -3.175531 42 1 0 -3.649201 1.970898 2.350788 43 1 0 3.071653 -1.160819 3.223304 44 1 0 -3.091779 4.355839 -1.006471 45 1 0 5.088257 -0.786832 2.303843 46 1 0 3.129415 -0.282594 -1.469890 47 1 0 7.228757 -0.167736 1.287750 48 1 0 5.289363 0.336988 -2.506109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673628 0.000000 4 O 4.521000 4.240004 6.279423 0.000000 5 N 4.941966 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335711 8.665807 3.075265 4.854516 7 N 5.853838 4.486866 6.286121 2.841857 1.350139 8 N 7.008927 4.507979 5.881370 4.799394 2.183677 9 N 9.329282 12.819193 15.682574 9.469529 11.210212 10 C 3.787826 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544479 2.883052 6.362149 2.398002 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145840 6.360431 2.804772 4.993114 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249321 9.920275 4.310740 5.660407 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101349 2.349901 4.127034 4.585650 21 C 5.786114 3.395719 5.781102 4.212465 1.339089 22 C 1.710648 5.994126 10.104228 5.030559 5.789286 23 C 7.460993 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622826 11.064996 5.108625 6.659128 25 C 6.973043 4.994425 6.159751 4.057461 2.083800 26 C 4.693865 8.700609 12.364521 6.454502 7.742404 27 C 4.962489 8.054201 10.996002 4.859283 6.820671 28 C 6.064790 9.972735 13.458236 7.381083 8.792293 29 C 6.276923 9.412166 12.207108 6.029323 7.989537 30 C 6.749112 10.296840 13.390824 7.201996 8.906627 31 C 8.172087 11.684919 14.643012 8.430271 10.160612 32 H 2.789244 2.394175 6.058282 3.295624 4.033731 33 H 3.239391 3.871459 7.397464 2.523897 2.072549 34 H 3.183842 2.296485 6.430141 3.339229 2.055263 35 H 4.385295 4.978225 6.914440 2.507559 5.179716 36 H 4.821295 3.967519 5.428292 3.088413 5.112159 37 H 3.909537 4.672828 7.043261 3.829354 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328692 3.894471 40 H 6.937037 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749503 5.410785 42 H 5.647594 2.985719 5.846981 4.863293 2.123937 43 H 2.442975 6.797378 11.061090 6.059871 6.584573 44 H 7.926600 5.987978 6.569422 4.656256 3.121360 45 H 4.423410 8.665463 12.603990 6.932122 7.926124 46 H 4.890314 7.443454 10.076198 3.966021 6.213029 47 H 6.762498 10.822970 14.448034 8.406515 9.669248 48 H 7.097246 9.893133 12.322259 6.208014 8.342784 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588684 10.913608 13.000315 0.000000 10 C 3.204404 2.955726 4.401674 10.338449 0.000000 11 C 2.479284 4.452842 5.824577 10.008107 1.553577 12 C 3.573781 2.420058 3.593954 10.422422 1.543450 13 C 4.635005 3.282230 4.147044 11.755480 1.526407 14 C 2.980253 5.376712 6.881273 10.009897 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.504000 4.073998 4.243756 12.872237 2.558087 17 C 5.433462 3.601762 4.519703 12.109184 2.540344 18 C 1.375662 6.061309 7.812490 6.845122 4.388415 19 C 6.825729 4.960783 4.704363 14.155476 3.846244 20 C 6.768293 4.568897 4.955892 13.453479 3.829488 21 C 6.079091 2.197296 1.320752 12.471271 3.520473 22 C 2.309125 6.451308 7.900415 7.753214 4.739065 23 C 7.344577 5.142718 5.022151 14.393511 4.310439 24 C 2.447951 6.832043 8.743948 5.378830 5.503004 25 C 6.506030 1.320352 1.352013 12.062931 4.057657 26 C 3.733928 7.965292 9.784200 4.820109 6.772918 27 C 2.819334 6.733131 8.828071 4.820966 5.587077 28 C 4.864441 8.861771 10.769288 3.501764 7.875887 29 C 4.200724 7.768351 9.905375 3.502154 6.878377 30 C 5.055086 8.777212 10.828814 2.586319 7.925830 31 C 6.447673 9.929334 12.006416 1.159471 9.245215 32 H 3.318538 4.917752 5.905711 10.904195 2.133014 33 H 3.012061 2.714608 4.196467 9.453228 2.150165 34 H 3.972556 3.295220 3.911232 11.024338 2.194048 35 H 2.725791 5.315890 7.083621 9.203212 2.808862 36 H 4.012504 5.451393 6.766100 10.956116 2.750176 37 H 3.220050 6.383766 7.831211 10.051706 3.485350 38 H 3.786860 2.023475 4.124480 9.705944 1.926969 39 H 5.190633 3.551318 4.893898 11.390050 2.707253 40 H 7.567627 5.763466 5.185397 15.006624 4.704598 41 H 7.498339 5.176997 5.595953 13.842439 4.699245 42 H 6.382265 3.221592 2.148243 13.029416 3.914997 43 H 3.348409 7.280487 8.624419 7.723953 5.746918 44 H 7.236597 2.096538 2.144005 12.309948 4.891404 45 H 4.094355 8.308939 9.962389 5.620154 7.047030 46 H 2.437113 6.043001 8.196254 5.637911 4.827679 47 H 5.827903 9.779873 11.618953 3.482954 8.843855 48 H 4.827375 7.962491 10.164645 3.483763 7.219923 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842439 4.483205 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396516 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711233 4.804661 2.431639 4.632967 6.125348 21 C 4.792986 2.523421 3.431654 5.994499 5.375215 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158042 6.496367 24 C 4.918915 5.538032 6.991663 5.288680 3.573656 25 C 5.581910 3.463647 3.998925 6.491362 6.156188 26 C 6.147541 6.640072 8.275349 6.579055 4.716045 27 C 5.191283 5.842376 7.011927 5.292838 4.107538 28 C 7.333628 7.783397 9.376165 7.637272 5.959761 29 C 6.549449 7.112678 8.277435 6.556563 5.489252 30 C 7.510472 7.994361 9.381575 7.631565 6.287115 31 C 8.882119 9.323330 10.679017 8.929402 7.695622 32 H 1.090509 2.803563 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623855 34 H 2.715528 1.085537 2.893332 4.193910 3.012351 35 H 2.152612 4.158873 3.519311 1.086965 2.718531 36 H 2.163852 4.222285 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754482 3.735695 39 H 3.715924 3.897552 2.124791 3.557364 4.884526 40 H 5.154608 5.039806 3.415750 5.645334 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943875 2.859311 3.756698 6.230366 5.514562 43 H 4.933716 5.328003 7.129709 5.814390 3.485412 44 H 6.436312 4.443281 4.780868 7.211964 7.010662 45 H 6.334653 6.776603 8.535241 6.906701 4.843738 46 H 4.536223 5.281644 6.177591 4.507721 3.699363 47 H 8.271503 8.665048 10.352892 8.619774 6.853693 48 H 7.009064 7.573996 8.532558 6.864839 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408840 4.183396 6.832178 4.136886 4.805309 22 C 6.630136 7.218192 1.368531 7.983884 8.491536 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885416 7.713649 1.466523 9.229008 9.082051 25 C 4.524881 4.138686 7.343684 5.119424 4.769640 26 C 9.089186 9.062412 2.503048 10.450085 10.429767 27 C 8.086105 7.495290 2.473958 9.374129 8.860156 28 C 10.280438 10.050631 3.768628 11.631391 11.428050 29 C 9.401593 8.657412 3.750136 10.671034 10.009290 30 C 10.425313 9.874097 4.258832 11.736607 11.242205 31 C 11.767866 11.088278 5.685661 13.063122 12.444254 32 H 2.762136 3.828111 4.305725 3.979551 4.793999 33 H 4.117597 4.453680 3.625853 5.440117 5.704314 34 H 2.948122 4.201325 4.645752 4.234732 5.203377 35 H 4.561426 3.783863 4.042498 5.577361 4.943081 36 H 3.386633 2.934394 5.317673 4.161627 3.785818 37 H 4.563281 4.567144 4.301570 5.516595 5.516056 38 H 3.950532 2.846108 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350055 4.695225 7.061136 4.014587 5.210183 43 H 7.542370 8.249842 2.210084 8.887729 9.511550 44 H 5.392707 4.652196 8.082076 5.858646 5.164934 45 H 9.207304 9.450293 2.733279 10.574892 10.795513 46 H 7.330146 6.545262 2.659115 8.569896 7.894930 47 H 11.206154 11.074275 4.641329 12.567711 12.451900 48 H 9.742671 8.743345 4.614766 10.953852 10.057234 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761720 8.799863 0.000000 24 C 7.889524 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204222 8.115849 0.000000 26 C 8.910450 3.019372 11.032939 1.398951 9.209997 27 C 8.126334 3.764534 9.687896 1.398626 8.015534 28 C 9.991245 4.398998 12.128454 2.417414 10.087854 29 C 9.296319 4.943703 10.913605 2.418031 9.005965 30 C 10.170443 5.203059 12.078946 2.792512 9.998657 31 C 11.424623 6.606479 13.343511 4.219360 11.110420 32 H 4.767749 4.222082 4.827324 5.677456 5.908662 33 H 3.239187 3.779415 6.088762 4.654251 3.879716 34 H 2.642706 4.402554 5.188256 5.930567 4.126457 35 H 6.314923 4.844167 5.705694 4.822749 6.493037 36 H 5.973245 5.788579 4.299585 6.342463 6.424436 37 H 6.864149 4.693262 5.910816 5.330206 7.509998 38 H 3.744630 5.589146 5.043354 5.593861 3.222444 39 H 4.669759 7.182495 3.363347 7.317106 4.217475 40 H 4.587821 8.500847 2.156269 9.957272 5.816607 41 H 5.637108 9.353544 2.136792 9.739874 5.278677 42 H 1.077124 6.819320 4.894603 8.231702 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439183 44 H 3.127449 8.503142 5.729771 8.726146 1.077030 45 H 9.004991 2.721327 11.277815 2.156389 9.523195 46 H 7.544351 4.025677 8.785930 2.139168 7.330881 47 H 10.825745 5.057553 13.115258 3.397044 10.980255 48 H 9.665465 5.881908 11.063438 3.397907 9.161448 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999900 6.808018 6.231167 7.041218 34 H 6.923217 6.443570 8.159210 7.755424 8.531043 35 H 6.172964 4.573586 7.098133 5.754550 6.922978 36 H 7.650982 6.267258 8.691246 7.495997 8.627378 37 H 6.514728 5.462674 7.588454 6.702678 7.674092 38 H 6.891047 5.291633 7.754819 6.369214 7.531046 39 H 8.694440 6.920975 9.574783 7.990988 9.265932 40 H 11.121559 10.208027 12.351330 11.532259 12.544075 41 H 11.112943 9.385145 12.036475 10.454516 11.740950 42 H 9.187472 8.623292 10.347445 9.848575 10.652786 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823148 8.485952 10.599472 9.368266 10.394120 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358965 3.320350 0.000000 34 H 9.900628 2.562848 1.772888 0.000000 35 H 8.158435 3.051447 4.241235 4.684683 0.000000 36 H 9.896333 2.503582 4.718172 4.514448 1.770872 37 H 8.971573 2.478919 4.893476 4.822193 1.768347 38 H 8.703075 4.021760 2.542104 3.481319 3.451792 39 H 10.411935 4.275016 4.487695 4.651914 3.447654 40 H 13.897062 4.515765 6.118436 4.701826 6.460998 41 H 12.878493 5.762693 6.552191 6.205033 5.489080 42 H 11.953123 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155743 4.595136 5.162650 5.902280 44 H 11.418322 6.842988 4.766719 5.174416 7.102113 45 H 4.570566 6.835341 5.862772 6.895508 6.658333 46 H 4.585395 5.543558 4.556125 5.982373 3.686117 47 H 2.667186 8.938092 7.672381 8.974653 8.124955 48 H 2.667297 8.013398 6.747078 8.315346 5.951554 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055461 4.604983 2.384970 0.000000 40 H 4.984567 6.186022 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989130 4.556784 5.337875 4.230128 43 H 6.830528 5.666500 6.564176 8.234037 9.338805 44 H 7.101542 8.264563 3.739655 4.574147 6.584469 45 H 7.986005 6.764716 7.383895 9.193932 11.159241 46 H 5.410220 4.809942 4.430624 5.916710 9.453764 47 H 9.686116 8.518116 8.764754 10.624360 13.251027 48 H 7.716449 7.080915 6.490699 7.973181 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128124 0.000000 43 H 10.392405 7.465842 0.000000 44 H 5.474059 4.155702 9.290447 0.000000 45 H 11.551902 9.162448 2.247658 10.213630 0.000000 46 H 8.373063 8.100953 4.775007 7.773871 4.281633 47 H 13.082133 11.137044 4.691918 11.499549 2.448972 48 H 10.396498 10.303254 6.323594 9.415074 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899124 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650280234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252085303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2375 713. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003373 -0.000002107 2 9 0.000000429 -0.000003479 -0.000000878 3 9 0.000000107 -0.000000145 -0.000000632 4 8 -0.000000150 0.000001348 0.000000575 5 7 -0.000000507 -0.000001878 0.000002840 6 7 0.000000414 0.000000133 -0.000001397 7 7 -0.000001077 -0.000000241 0.000004099 8 7 -0.000001053 -0.000002139 0.000004848 9 7 -0.000000414 0.000005072 0.000000507 10 6 0.000000016 -0.000000357 -0.000000008 11 6 0.000000465 -0.000000602 -0.000001907 12 6 -0.000000147 -0.000001797 0.000001409 13 6 0.000000036 -0.000000305 -0.000000194 14 6 0.000000664 0.000000979 -0.000003105 15 6 0.000000407 -0.000000976 -0.000001729 16 6 0.000000304 -0.000001840 -0.000000607 17 6 -0.000000099 0.000001343 0.000000122 18 6 0.000000381 -0.000000600 -0.000001294 19 6 0.000000213 -0.000001847 -0.000000795 20 6 -0.000000057 0.000001422 -0.000000038 21 6 -0.000000526 -0.000002985 0.000003745 22 6 0.000000556 -0.000002437 -0.000001701 23 6 0.000000176 -0.000000172 -0.000000424 24 6 0.000000126 0.000000577 -0.000000972 25 6 -0.000001222 -0.000000557 0.000005386 26 6 0.000000252 -0.000000099 -0.000001044 27 6 -0.000000038 0.000002467 -0.000000464 28 6 0.000000091 0.000001052 -0.000000667 29 6 -0.000000171 0.000003632 -0.000000142 30 6 -0.000000115 0.000002883 -0.000000109 31 6 -0.000000272 0.000004170 0.000000140 32 1 0.000000644 -0.000001844 -0.000002421 33 1 -0.000000291 -0.000001673 0.000001687 34 1 -0.000000044 -0.000003262 0.000000811 35 1 0.000000494 0.000002259 -0.000002659 36 1 0.000000675 0.000001322 -0.000003268 37 1 0.000001008 0.000000721 -0.000004518 38 1 -0.000000567 0.000001445 0.000001912 39 1 -0.000000259 0.000002589 0.000000449 40 1 0.000000443 -0.000003096 -0.000001078 41 1 -0.000000210 0.000002699 0.000000182 42 1 -0.000000535 -0.000004392 0.000003173 43 1 0.000000586 -0.000003397 -0.000001698 44 1 -0.000001482 0.000000358 0.000006307 45 1 0.000000392 -0.000001547 -0.000001315 46 1 -0.000000077 0.000002980 -0.000000506 47 1 0.000000112 0.000000516 -0.000000684 48 1 -0.000000335 0.000005075 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006307 RMS 0.000001869 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 0.000000037 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 19 20 114 DE= 4.55D-11 DEPred=-2.22D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00277 0.00345 0.00376 0.00634 Eigenvalues --- 0.00810 0.01012 0.01387 0.01546 0.01594 Eigenvalues --- 0.01780 0.01873 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02238 Eigenvalues --- 0.02239 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02311 0.02321 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02557 0.02975 0.03234 0.04101 Eigenvalues --- 0.04887 0.04975 0.05205 0.05566 0.05678 Eigenvalues --- 0.05757 0.05901 0.05996 0.06434 0.06694 Eigenvalues --- 0.07674 0.08299 0.08572 0.09344 0.12314 Eigenvalues --- 0.15105 0.15468 0.15603 0.15890 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16014 Eigenvalues --- 0.16038 0.16093 0.16129 0.16761 0.17405 Eigenvalues --- 0.18001 0.19755 0.20635 0.21955 0.22135 Eigenvalues --- 0.22753 0.23155 0.23219 0.24016 0.24094 Eigenvalues --- 0.24299 0.24626 0.24753 0.25001 0.25042 Eigenvalues --- 0.25218 0.25905 0.26736 0.27244 0.28213 Eigenvalues --- 0.28902 0.29512 0.30200 0.30643 0.32468 Eigenvalues --- 0.33455 0.34061 0.34248 0.34799 0.34978 Eigenvalues --- 0.35067 0.35134 0.35358 0.35570 0.35814 Eigenvalues --- 0.35940 0.35942 0.35967 0.36052 0.36085 Eigenvalues --- 0.36170 0.36424 0.36591 0.36662 0.36906 Eigenvalues --- 0.37399 0.41619 0.42613 0.43065 0.43319 Eigenvalues --- 0.43707 0.44676 0.46104 0.46621 0.47135 Eigenvalues --- 0.47469 0.47649 0.48145 0.48347 0.48540 Eigenvalues --- 0.48769 0.50277 0.50639 0.51518 0.53258 Eigenvalues --- 0.53551 0.54078 0.56460 0.57268 0.61435 Eigenvalues --- 0.64552 0.66520 1.28276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.18296852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62527201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.299176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568458 2.601299 2 9 0 -3.556835 -0.948625 1.732524 3 9 0 -6.924169 -0.956233 -1.508434 4 8 0 -0.782460 0.317860 -1.213063 5 7 0 -2.185509 1.986130 0.811766 6 7 0 1.563809 -1.043262 0.235931 7 7 0 -1.977159 2.728113 -0.296803 8 7 0 -3.799976 3.456474 0.806317 9 7 0 8.661245 0.770487 -1.745182 10 6 0 -1.503146 -0.183679 -0.114879 11 6 0 -0.863791 -1.545508 0.272738 12 6 0 -1.377436 0.813514 1.056463 13 6 0 -2.968397 -0.395095 -0.486709 14 6 0 -0.773887 -2.473144 -0.935631 15 6 0 0.492089 -1.363915 0.888205 16 6 0 -3.929419 -0.769887 0.444909 17 6 0 -3.407402 -0.218022 -1.795944 18 6 0 2.656644 -0.934459 1.064375 19 6 0 -5.260752 -0.965000 0.137148 20 6 0 -4.734533 -0.403551 -2.158103 21 6 0 -3.281054 2.423676 1.445403 22 6 0 2.397081 -1.182598 2.384954 23 6 0 -5.637962 -0.774183 -1.179997 24 6 0 3.953439 -0.572927 0.482734 25 6 0 -2.970367 3.596938 -0.251963 26 6 0 5.120803 -0.537404 1.252839 27 6 0 4.031229 -0.254635 -0.876969 28 6 0 6.331903 -0.191546 0.686074 29 6 0 5.237727 0.091883 -1.455178 30 6 0 6.396808 0.125706 -0.674841 31 6 0 7.646039 0.481604 -1.265311 32 1 0 -1.518439 -1.986327 1.025284 33 1 0 -0.334410 1.113622 1.139822 34 1 0 -1.701166 0.378221 1.996733 35 1 0 -0.098828 -2.050057 -1.675081 36 1 0 -1.754767 -2.608266 -1.388275 37 1 0 -0.394646 -3.447285 -0.632346 38 1 0 -1.022490 1.255013 -1.303301 39 1 0 -2.679150 0.066371 -2.540515 40 1 0 -5.972092 -1.251204 0.896130 41 1 0 -5.068067 -0.265311 -3.175529 42 1 0 -3.649181 1.970922 2.350772 43 1 0 3.071653 -1.160836 3.223308 44 1 0 -3.091751 4.355835 -1.006506 45 1 0 5.088273 -0.786942 2.303821 46 1 0 3.129384 -0.282489 -1.469859 47 1 0 7.228767 -0.167822 1.287729 48 1 0 5.289327 0.337116 -2.506078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521010 4.240003 6.279423 0.000000 5 N 4.941982 3.367657 6.041169 2.975165 0.000000 6 N 2.557707 5.335704 8.665804 3.075259 4.854502 7 N 5.853854 4.486864 6.286125 2.841858 1.350139 8 N 7.008942 4.507979 5.881381 4.799395 2.183677 9 N 9.329282 12.819176 15.682562 9.469509 11.210168 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544494 2.883049 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145842 6.360432 2.804772 4.993115 15 C 1.743645 4.156816 7.804548 2.977948 4.289309 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741759 3.626494 18 C 2.533757 6.249315 9.920272 4.310738 5.660397 19 C 6.519257 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585654 21 C 5.786129 3.395719 5.781109 4.212466 1.339089 22 C 1.710648 5.994124 10.104228 5.030565 5.789291 23 C 7.460994 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622817 11.064991 5.108617 6.659108 25 C 6.973059 4.994425 6.159760 4.057463 2.083801 26 C 4.693867 8.700609 12.364522 6.454507 7.742414 27 C 4.962487 8.054178 10.995988 4.859250 6.820608 28 C 6.064791 9.972731 13.458234 7.381082 8.792291 29 C 6.276921 9.412142 12.207092 6.029290 7.989471 30 C 6.749111 10.296825 13.390814 7.201979 8.906590 31 C 8.172087 11.684903 14.643000 8.430252 10.160570 32 H 2.789243 2.394175 6.058279 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523897 2.072549 34 H 3.183855 2.296483 6.430142 3.339230 2.055263 35 H 4.385290 4.978226 6.914442 2.507558 5.179716 36 H 4.821290 3.967524 5.428294 3.088413 5.112161 37 H 3.909524 4.672831 7.043262 3.829354 5.900394 38 H 5.132306 4.527157 6.305672 0.971603 2.522033 39 H 6.390080 4.478773 4.486769 2.328692 3.894476 40 H 6.937037 2.573825 2.602958 5.817468 4.982535 41 H 8.298028 5.180707 2.588763 4.749504 5.410790 42 H 5.647608 2.985719 5.846987 4.863294 2.123937 43 H 2.442976 6.797376 11.061090 6.059878 6.584579 44 H 7.926617 5.987978 6.569432 4.656257 3.121360 45 H 4.423412 8.665473 12.603997 6.932141 7.926164 46 H 4.890310 7.443421 10.076178 3.965966 6.212933 47 H 6.762500 10.822971 14.448036 8.406522 9.669263 48 H 7.097244 9.893101 12.322238 6.207967 8.342692 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588682 10.913557 13.000258 0.000000 10 C 3.204397 2.955726 4.401676 10.338431 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573768 2.420059 3.593955 10.422389 1.543450 13 C 4.635000 3.282232 4.147050 11.755464 1.526406 14 C 2.980258 5.376713 6.881277 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503995 4.073999 4.243761 12.872221 2.558086 17 C 5.433459 3.601768 4.519712 12.109169 2.540345 18 C 1.375662 6.061301 7.812479 6.845121 4.388412 19 C 6.825725 4.960785 4.704369 14.155462 3.846243 20 C 6.768290 4.568903 4.955903 13.453466 3.829487 21 C 6.079077 2.197296 1.320752 12.471222 3.520474 22 C 2.309125 6.451314 7.900418 7.753214 4.739069 23 C 7.344574 5.142722 5.022161 14.393498 4.310438 24 C 2.447950 6.832022 8.743925 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062874 4.057659 26 C 3.733926 7.965303 9.784209 4.820108 6.772922 27 C 2.819334 6.733060 8.827999 4.820967 5.587049 28 C 4.864439 8.861769 10.769284 3.501764 7.875885 29 C 4.200723 7.768276 9.905297 3.502155 6.878350 30 C 5.055084 8.777172 10.828770 2.586320 7.925815 31 C 6.447672 9.929287 12.006363 1.159471 9.245197 32 H 3.318539 4.917752 5.905713 10.904195 2.133013 33 H 3.012043 2.714608 4.196467 9.453190 2.150165 34 H 3.972544 3.295220 3.911232 11.024309 2.194049 35 H 2.725796 5.315890 7.083623 9.203221 2.808862 36 H 4.012509 5.451395 6.766106 10.956124 2.750177 37 H 3.220059 6.383767 7.831214 10.051725 3.485351 38 H 3.786852 2.023475 4.124481 9.705914 1.926969 39 H 5.190630 3.551325 4.893908 11.390035 2.707253 40 H 7.567622 5.763467 5.185402 15.006610 4.704597 41 H 7.498336 5.177004 5.595966 13.842427 4.699245 42 H 6.382251 3.221592 2.148243 13.029370 3.914999 43 H 3.348408 7.280495 8.624424 7.723953 5.746922 44 H 7.236584 2.096538 2.144005 12.309885 4.891406 45 H 4.094352 8.308983 9.962434 5.620155 7.047045 46 H 2.437113 6.042893 8.196149 5.637912 4.827635 47 H 5.827901 9.779890 11.618970 3.482953 8.843860 48 H 4.827374 7.962385 10.164536 3.483763 7.219885 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483203 17 C 3.537177 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396507 5.859852 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815359 20 C 4.711231 4.804663 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431658 5.994502 5.375213 22 C 3.902108 4.471726 6.136364 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538015 6.991656 5.288685 3.573655 25 C 5.581911 3.463647 3.998930 6.491365 6.156188 26 C 6.147539 6.640079 8.275351 6.579046 4.716044 27 C 5.191281 5.842325 7.011904 5.292859 4.107537 28 C 7.333626 7.783395 9.376163 7.637268 5.959760 29 C 6.549447 7.112627 8.277412 6.556583 5.489251 30 C 7.510470 7.994333 9.381562 7.631572 6.287113 31 C 8.882116 9.323299 10.679002 8.929411 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715528 1.085537 2.893333 4.193911 3.012348 35 H 2.152612 4.158871 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754482 3.735697 39 H 3.715922 3.897555 2.124791 3.557361 4.884526 40 H 5.154607 5.039805 3.415750 5.645337 6.465168 41 H 5.586178 5.717900 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756701 6.230368 5.514559 43 H 4.933716 5.328008 7.129712 5.814387 3.485412 44 H 6.436313 4.443281 4.780873 7.211967 7.010662 45 H 6.334650 6.776634 8.535253 6.906681 4.843736 46 H 4.536222 5.281567 6.177556 4.507759 3.699362 47 H 8.271501 8.665059 10.352896 8.619762 6.853692 48 H 7.009062 7.573928 8.532526 6.864869 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183403 6.832167 4.136890 4.805317 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713644 1.466522 9.229001 9.082046 25 C 4.524884 4.138696 7.343674 5.119429 4.769651 26 C 9.089187 9.062415 2.503048 10.450086 10.429770 27 C 8.086085 7.495271 2.473957 9.374112 8.860139 28 C 10.280436 10.050630 3.768628 11.631389 11.428049 29 C 9.401571 8.657391 3.750135 10.671015 10.009272 30 C 10.425300 9.874085 4.258832 11.736596 11.242194 31 C 11.767851 11.088265 5.685660 13.063109 12.444242 32 H 2.762134 3.828108 4.305725 3.979548 4.793996 33 H 4.117596 4.453682 3.625842 5.440117 5.704315 34 H 2.948122 4.201327 4.645743 4.234732 5.203378 35 H 4.561427 3.783863 4.042500 5.577363 4.943081 36 H 3.386637 2.934393 5.317675 4.161631 3.785817 37 H 4.563283 4.567143 4.301573 5.516598 5.516056 38 H 3.950530 2.846108 4.892413 4.996620 4.154610 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636187 1.078875 3.402706 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350058 4.695231 7.061126 4.014590 5.210189 43 H 7.542370 8.249845 2.210084 8.887728 9.511551 44 H 5.392710 4.652206 8.082067 5.858652 5.164946 45 H 9.207314 9.450304 2.733278 10.574900 10.795522 46 H 7.330115 6.545232 2.659114 8.569870 7.894905 47 H 11.206157 11.074279 4.641329 12.567714 12.451903 48 H 9.742641 8.743315 4.614765 10.953827 10.057209 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761727 8.799863 0.000000 24 C 7.889502 2.532270 9.736537 0.000000 25 C 2.086654 7.655507 5.204231 8.115826 0.000000 26 C 8.910459 3.019374 11.032941 1.398951 9.210008 27 C 8.126269 3.764532 9.687880 1.398626 8.015459 28 C 9.991241 4.399000 12.128452 2.417414 10.087851 29 C 9.296249 4.943702 10.913588 2.418030 9.005883 30 C 10.170404 5.203059 12.078935 2.792512 9.998612 31 C 11.424578 6.606479 13.343499 4.219359 11.110367 32 H 4.767750 4.222082 4.827321 5.677456 5.908663 33 H 3.239187 3.779420 6.088763 4.654230 3.879716 34 H 2.642706 4.402556 5.188257 5.930551 4.126457 35 H 6.314924 4.844165 5.705696 4.822753 6.493039 36 H 5.973251 5.788577 4.299587 6.342467 6.424442 37 H 6.864151 4.693256 5.910817 5.330214 7.510001 38 H 3.744630 5.589153 5.043354 5.593849 3.222444 39 H 4.669766 7.182499 3.363348 7.317101 4.217486 40 H 4.587824 8.500845 2.156269 9.957265 5.816611 41 H 5.637117 9.353546 2.136792 9.739871 5.278689 42 H 1.077124 6.819321 4.894608 8.231681 3.143079 43 H 7.507766 1.076271 9.767087 2.938355 8.439190 44 H 3.127448 8.503147 5.729780 8.726123 1.077030 45 H 9.005032 2.721331 11.277823 2.156388 9.523241 46 H 7.544256 4.025674 8.785906 2.139168 7.330770 47 H 10.825759 5.057556 13.115261 3.397043 10.980273 48 H 9.665369 5.881906 11.063414 3.397907 9.161332 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700702 4.999838 6.808016 6.231106 7.041184 34 H 6.923223 6.443526 8.159207 7.755380 8.531018 35 H 6.172956 4.573609 7.098128 5.754571 6.922985 36 H 7.650974 6.267277 8.691242 7.496015 8.627384 37 H 6.514715 5.462713 7.588447 6.702715 7.674108 38 H 6.891057 5.291585 7.754821 6.369164 7.531021 39 H 8.694444 6.920955 9.574783 7.990966 9.265920 40 H 11.121559 10.208010 12.351327 11.532241 12.544063 41 H 11.112945 9.385131 12.036475 10.454500 11.740941 42 H 9.187480 8.623232 10.347441 9.848512 10.652749 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823160 8.485874 10.599469 9.368179 10.394072 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358928 3.320350 0.000000 34 H 9.900599 2.562848 1.772888 0.000000 35 H 8.158443 3.051447 4.241231 4.684682 0.000000 36 H 9.896341 2.503582 4.718171 4.514450 1.770872 37 H 8.971591 2.478920 4.893473 4.822194 1.768347 38 H 8.703046 4.021760 2.542105 3.481320 3.451791 39 H 10.411921 4.275013 4.487697 4.651916 3.447652 40 H 13.897048 4.515763 6.118435 4.701825 6.461000 41 H 12.878482 5.762689 6.552192 6.205034 5.489079 42 H 11.953080 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595142 5.162653 5.902278 44 H 11.418265 6.842989 4.766718 5.174416 7.102115 45 H 4.570566 6.835337 5.862809 6.895535 6.658314 46 H 4.585395 5.543560 4.556032 5.982309 3.686159 47 H 2.667186 8.938090 7.672394 8.974662 8.124944 48 H 2.667297 8.013400 6.746997 8.315287 5.951585 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055458 4.604981 2.384972 0.000000 40 H 4.984572 6.186026 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709917 2.494029 4.285751 42 H 6.207918 6.989132 4.556784 5.337881 4.230130 43 H 6.830525 5.666494 6.564185 8.234041 9.338803 44 H 7.101548 8.264566 3.739656 4.574159 6.584473 45 H 7.985987 6.764681 7.383925 9.193944 11.159248 46 H 5.410252 4.810006 4.430543 5.916678 9.453739 47 H 9.686106 8.518098 8.764767 10.624365 13.251029 48 H 7.716477 7.080969 6.490628 7.973150 11.870861 41 42 43 44 45 41 H 0.000000 42 H 6.128131 0.000000 43 H 10.392407 7.465845 0.000000 44 H 5.474074 4.155702 9.290454 0.000000 45 H 11.551910 9.162485 2.247668 10.213678 0.000000 46 H 8.373041 8.100866 4.775002 7.773755 4.281633 47 H 13.082137 11.137058 4.691923 11.499569 2.448973 48 H 10.396475 10.303167 6.323591 9.414950 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655906039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257711155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3284 2936. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003298 -0.000002091 2 9 0.000000355 -0.000003458 -0.000000906 3 9 0.000000165 -0.000000139 -0.000000596 4 8 -0.000000248 0.000001364 0.000000605 5 7 -0.000000808 -0.000001728 0.000003077 6 7 0.000000269 0.000000193 -0.000001417 7 7 -0.000000789 -0.000000210 0.000003917 8 7 -0.000001050 -0.000002419 0.000005302 9 7 -0.000000432 0.000005103 0.000000480 10 6 0.000000108 -0.000000373 -0.000000003 11 6 0.000000445 -0.000000564 -0.000001837 12 6 -0.000000173 -0.000001850 0.000001397 13 6 0.000000032 -0.000000268 -0.000000216 14 6 0.000000693 0.000000994 -0.000003206 15 6 0.000000549 -0.000001044 -0.000001737 16 6 0.000000184 -0.000001883 -0.000000494 17 6 -0.000000077 0.000001368 0.000000142 18 6 0.000000227 -0.000000656 -0.000001383 19 6 0.000000363 -0.000001837 -0.000000718 20 6 -0.000000124 0.000001418 -0.000000034 21 6 -0.000000620 -0.000003062 0.000003734 22 6 0.000000535 -0.000002500 -0.000001540 23 6 0.000000109 -0.000000169 -0.000000548 24 6 0.000000299 0.000000598 -0.000000938 25 6 -0.000001206 -0.000000573 0.000005149 26 6 0.000000256 -0.000000077 -0.000000960 27 6 -0.000000004 0.000002461 -0.000000666 28 6 0.000000049 0.000001058 -0.000000562 29 6 -0.000000174 0.000003597 -0.000000135 30 6 -0.000000125 0.000002974 -0.000000316 31 6 -0.000000293 0.000004064 0.000000234 32 1 0.000000707 -0.000001899 -0.000002443 33 1 -0.000000301 -0.000001644 0.000001711 34 1 0.000000005 -0.000003272 0.000000704 35 1 0.000000468 0.000002223 -0.000002625 36 1 0.000000686 0.000001332 -0.000003254 37 1 0.000000996 0.000000739 -0.000004507 38 1 -0.000000546 0.000001447 0.000001914 39 1 -0.000000242 0.000002605 0.000000435 40 1 0.000000429 -0.000003106 -0.000001091 41 1 -0.000000201 0.000002708 0.000000173 42 1 -0.000000439 -0.000004287 0.000002998 43 1 0.000000600 -0.000003393 -0.000001682 44 1 -0.000001475 0.000000419 0.000006237 45 1 0.000000400 -0.000001502 -0.000001350 46 1 -0.000000050 0.000002961 -0.000000480 47 1 0.000000140 0.000000540 -0.000000649 48 1 -0.000000338 0.000005043 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000039 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 19 20 115 DE= -2.86D-11 DEPred=-1.30D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00257 0.00334 0.00366 0.00634 Eigenvalues --- 0.00805 0.01009 0.01397 0.01542 0.01595 Eigenvalues --- 0.01783 0.01873 0.01960 0.02108 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02294 Eigenvalues --- 0.02311 0.02321 0.02323 0.02334 0.02507 Eigenvalues --- 0.02543 0.02559 0.02971 0.03242 0.04105 Eigenvalues --- 0.04881 0.04973 0.05218 0.05582 0.05678 Eigenvalues --- 0.05756 0.05901 0.06006 0.06467 0.06691 Eigenvalues --- 0.07681 0.08344 0.08627 0.09363 0.12363 Eigenvalues --- 0.15141 0.15467 0.15607 0.15899 0.15998 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16095 0.16131 0.16747 0.17408 Eigenvalues --- 0.18022 0.19822 0.20669 0.21978 0.22147 Eigenvalues --- 0.22755 0.23177 0.23246 0.24068 0.24113 Eigenvalues --- 0.24321 0.24654 0.24753 0.24998 0.25042 Eigenvalues --- 0.25215 0.25917 0.26819 0.27269 0.28238 Eigenvalues --- 0.28890 0.29533 0.30196 0.30676 0.32485 Eigenvalues --- 0.33456 0.34086 0.34244 0.34873 0.34979 Eigenvalues --- 0.35067 0.35164 0.35363 0.35582 0.35817 Eigenvalues --- 0.35941 0.35943 0.35970 0.36053 0.36085 Eigenvalues --- 0.36173 0.36431 0.36590 0.36665 0.36920 Eigenvalues --- 0.37439 0.41637 0.42622 0.43068 0.43398 Eigenvalues --- 0.43766 0.44686 0.46118 0.46650 0.47141 Eigenvalues --- 0.47479 0.47659 0.48155 0.48363 0.48536 Eigenvalues --- 0.48761 0.50286 0.50711 0.51613 0.53294 Eigenvalues --- 0.53565 0.54095 0.56375 0.57271 0.61485 Eigenvalues --- 0.64443 0.66501 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.25310225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89524975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 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2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 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-3.13922 D102 0.00845 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000035 0.000004 NO Predicted change in Energy=-1.200150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568437 2.601294 2 9 0 -3.556837 -0.948645 1.732517 3 9 0 -6.924166 -0.956236 -1.508447 4 8 0 -0.782463 0.317881 -1.213054 5 7 0 -2.185526 1.986127 0.811786 6 7 0 1.563814 -1.043258 0.235924 7 7 0 -1.977177 2.728121 -0.296777 8 7 0 -3.800003 3.456460 0.806342 9 7 0 8.661265 0.770440 -1.745189 10 6 0 -1.503148 -0.183670 -0.114876 11 6 0 -0.863787 -1.545500 0.272731 12 6 0 -1.377446 0.813515 1.056474 13 6 0 -2.968398 -0.395090 -0.486709 14 6 0 -0.773879 -2.473125 -0.935645 15 6 0 0.492092 -1.363905 0.888199 16 6 0 -3.929420 -0.769897 0.444903 17 6 0 -3.407402 -0.218005 -1.795943 18 6 0 2.656648 -0.934450 1.064369 19 6 0 -5.260751 -0.965012 0.137137 20 6 0 -4.734531 -0.403536 -2.158107 21 6 0 -3.281076 2.423660 1.445423 22 6 0 2.397082 -1.182580 2.384950 23 6 0 -5.637960 -0.774183 -1.180006 24 6 0 3.953445 -0.572927 0.482729 25 6 0 -2.970392 3.596938 -0.251934 26 6 0 5.120799 -0.537352 1.252848 27 6 0 4.031250 -0.254697 -0.876988 28 6 0 6.331902 -0.191506 0.686082 29 6 0 5.237751 0.091808 -1.455198 30 6 0 6.396822 0.125682 -0.674847 31 6 0 7.646056 0.481567 -1.265316 32 1 0 -1.518432 -1.986327 1.025274 33 1 0 -0.334422 1.113627 1.139840 34 1 0 -1.701176 0.378211 1.996740 35 1 0 -0.098823 -2.050031 -1.675092 36 1 0 -1.754759 -2.608248 -1.388290 37 1 0 -0.394636 -3.447268 -0.632367 38 1 0 -1.022497 1.255034 -1.303284 39 1 0 -2.679150 0.066400 -2.540510 40 1 0 -5.972091 -1.251228 0.896115 41 1 0 -5.068064 -0.265287 -3.175532 42 1 0 -3.649202 1.970898 2.350788 43 1 0 3.071653 -1.160817 3.223305 44 1 0 -3.091779 4.355840 -1.006471 45 1 0 5.088258 -0.786837 2.303842 46 1 0 3.129414 -0.282590 -1.469889 47 1 0 7.228758 -0.167741 1.287748 48 1 0 5.289362 0.336992 -2.506109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521000 4.240004 6.279423 0.000000 5 N 4.941967 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335711 8.665807 3.075265 4.854517 7 N 5.853838 4.486866 6.286122 2.841858 1.350139 8 N 7.008927 4.507979 5.881371 4.799394 2.183677 9 N 9.329282 12.819193 15.682574 9.469529 11.210213 10 C 3.787826 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544480 2.883052 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822972 14 C 3.954016 4.145839 6.360431 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209064 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249322 9.920275 4.310739 5.660408 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585650 21 C 5.786114 3.395720 5.781103 4.212466 1.339089 22 C 1.710648 5.994126 10.104228 5.030559 5.789287 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622826 11.064996 5.108625 6.659129 25 C 6.973043 4.994426 6.159753 4.057462 2.083800 26 C 4.693865 8.700610 12.364521 6.454502 7.742407 27 C 4.962489 8.054201 10.996001 4.859282 6.820671 28 C 6.064790 9.972735 13.458236 7.381083 8.792296 29 C 6.276923 9.412165 12.207107 6.029322 7.989537 30 C 6.749112 10.296840 13.390823 7.201995 8.906628 31 C 8.172087 11.684919 14.643011 8.430271 10.160613 32 H 2.789244 2.394174 6.058282 3.295624 4.033731 33 H 3.239391 3.871459 7.397464 2.523898 2.072549 34 H 3.183843 2.296484 6.430141 3.339229 2.055263 35 H 4.385295 4.978224 6.914439 2.507559 5.179717 36 H 4.821295 3.967518 5.428291 3.088414 5.112159 37 H 3.909537 4.672827 7.043260 3.829354 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894472 40 H 6.937037 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749503 5.410785 42 H 5.647595 2.985719 5.846982 4.863293 2.123937 43 H 2.442975 6.797378 11.061090 6.059871 6.584574 44 H 7.926601 5.987979 6.569423 4.656256 3.121360 45 H 4.423411 8.665465 12.603991 6.932123 7.926128 46 H 4.890314 7.443453 10.076197 3.966019 6.213027 47 H 6.762498 10.822971 14.448034 8.406515 9.669251 48 H 7.097246 9.893132 12.322258 6.208012 8.342783 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588684 10.913608 13.000316 0.000000 10 C 3.204404 2.955726 4.401674 10.338449 0.000000 11 C 2.479284 4.452842 5.824578 10.008107 1.553577 12 C 3.573782 2.420058 3.593954 10.422423 1.543450 13 C 4.635004 3.282230 4.147045 11.755479 1.526407 14 C 2.980253 5.376712 6.881274 10.009897 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525885 16 C 5.504000 4.073999 4.243757 12.872237 2.558087 17 C 5.433462 3.601763 4.519704 12.109183 2.540344 18 C 1.375662 6.061309 7.812491 6.845122 4.388415 19 C 6.825729 4.960784 4.704364 14.155475 3.846244 20 C 6.768292 4.568898 4.955893 13.453479 3.829488 21 C 6.079092 2.197296 1.320752 12.471273 3.520473 22 C 2.309125 6.451308 7.900415 7.753214 4.739065 23 C 7.344577 5.142719 5.022152 14.393510 4.310439 24 C 2.447951 6.832044 8.743949 5.378830 5.503005 25 C 6.506031 1.320352 1.352013 12.062932 4.057658 26 C 3.733928 7.965294 9.784202 4.820109 6.772919 27 C 2.819334 6.733130 8.828070 4.820966 5.587076 28 C 4.864441 8.861773 10.769291 3.501764 7.875887 29 C 4.200724 7.768350 9.905375 3.502154 6.878377 30 C 5.055086 8.777213 10.828815 2.586319 7.925830 31 C 6.447673 9.929335 12.006417 1.159471 9.245215 32 H 3.318538 4.917752 5.905711 10.904195 2.133014 33 H 3.012062 2.714608 4.196467 9.453230 2.150165 34 H 3.972557 3.295220 3.911232 11.024340 2.194048 35 H 2.725791 5.315891 7.083622 9.203212 2.808862 36 H 4.012504 5.451394 6.766100 10.956116 2.750176 37 H 3.220050 6.383767 7.831211 10.051705 3.485350 38 H 3.786860 2.023476 4.124481 9.705944 1.926969 39 H 5.190633 3.551318 4.893899 11.390050 2.707253 40 H 7.567626 5.763467 5.185398 15.006623 4.704598 41 H 7.498338 5.176998 5.595954 13.842438 4.699245 42 H 6.382266 3.221592 2.148243 13.029418 3.914998 43 H 3.348409 7.280487 8.624420 7.723953 5.746918 44 H 7.236597 2.096538 2.144005 12.309949 4.891405 45 H 4.094355 8.308942 9.962393 5.620154 7.047031 46 H 2.437113 6.042999 8.196252 5.637911 4.827678 47 H 5.827903 9.779876 11.618957 3.482954 8.843856 48 H 4.827375 7.962489 10.164644 3.483763 7.219922 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396516 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711233 4.804661 2.431639 4.632966 6.125348 21 C 4.792986 2.523421 3.431654 5.994499 5.375216 22 C 3.902108 4.471723 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158042 6.496367 24 C 4.918915 5.538033 6.991663 5.288680 3.573656 25 C 5.581910 3.463647 3.998926 6.491363 6.156189 26 C 6.147541 6.640075 8.275349 6.579054 4.716045 27 C 5.191283 5.842375 7.011926 5.292838 4.107538 28 C 7.333628 7.783399 9.376165 7.637271 5.959761 29 C 6.549449 7.112678 8.277435 6.556563 5.489252 30 C 7.510472 7.994362 9.381575 7.631564 6.287115 31 C 8.882118 9.323331 10.679017 8.929402 7.695622 32 H 1.090509 2.803563 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519311 1.086965 2.718531 36 H 2.163852 4.222285 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735695 39 H 3.715924 3.897552 2.124791 3.557364 4.884526 40 H 5.154607 5.039806 3.415750 5.645333 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943875 2.859311 3.756698 6.230366 5.514562 43 H 4.933716 5.328004 7.129710 5.814390 3.485412 44 H 6.436312 4.443281 4.780869 7.211965 7.010662 45 H 6.334653 6.776606 8.535242 6.906700 4.843738 46 H 4.536223 5.281642 6.177589 4.507722 3.699363 47 H 8.271503 8.665050 10.352892 8.619772 6.853693 48 H 7.009064 7.573996 8.532557 6.864839 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408841 4.183397 6.832179 4.136886 4.805310 22 C 6.630137 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885416 7.713649 1.466523 9.229008 9.082051 25 C 4.524882 4.138687 7.343684 5.119425 4.769641 26 C 9.089186 9.062412 2.503048 10.450085 10.429768 27 C 8.086105 7.495290 2.473957 9.374129 8.860155 28 C 10.280439 10.050631 3.768628 11.631391 11.428050 29 C 9.401592 8.657411 3.750136 10.671033 10.009289 30 C 10.425313 9.874096 4.258832 11.736607 11.242204 31 C 11.767865 11.088278 5.685661 13.063122 12.444253 32 H 2.762136 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453680 3.625854 5.440117 5.704314 34 H 2.948122 4.201325 4.645753 4.234731 5.203377 35 H 4.561424 3.783863 4.042498 5.577360 4.943080 36 H 3.386632 2.934394 5.317673 4.161626 3.785817 37 H 4.563280 4.567144 4.301569 5.516594 5.516056 38 H 3.950532 2.846108 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350056 4.695225 7.061137 4.014587 5.210183 43 H 7.542371 8.249842 2.210084 8.887729 9.511550 44 H 5.392708 4.652197 8.082076 5.858647 5.164936 45 H 9.207305 9.450294 2.733279 10.574893 10.795513 46 H 7.330145 6.545261 2.659115 8.569895 7.894929 47 H 11.206155 11.074275 4.641329 12.567712 12.451900 48 H 9.742670 8.743344 4.614766 10.953851 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761721 8.799864 0.000000 24 C 7.889525 2.532270 9.736542 0.000000 25 C 2.086654 7.655503 5.204223 8.115850 0.000000 26 C 8.910453 3.019372 11.032940 1.398951 9.209999 27 C 8.126334 3.764534 9.687895 1.398626 8.015533 28 C 9.991248 4.398999 12.128454 2.417414 10.087857 29 C 9.296319 4.943703 10.913605 2.418031 9.005964 30 C 10.170445 5.203059 12.078945 2.792512 9.998658 31 C 11.424625 6.606479 13.343511 4.219360 11.110421 32 H 4.767748 4.222082 4.827324 5.677456 5.908662 33 H 3.239187 3.779416 6.088762 4.654253 3.879716 34 H 2.642706 4.402556 5.188256 5.930568 4.126456 35 H 6.314923 4.844167 5.705693 4.822749 6.493038 36 H 5.973246 5.788579 4.299584 6.342463 6.424437 37 H 6.864149 4.693261 5.910815 5.330205 7.509999 38 H 3.744630 5.589146 5.043354 5.593861 3.222444 39 H 4.669759 7.182495 3.363347 7.317106 4.217476 40 H 4.587822 8.500847 2.156269 9.957272 5.816608 41 H 5.637108 9.353544 2.136792 9.739874 5.278678 42 H 1.077124 6.819321 4.894603 8.231703 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439184 44 H 3.127449 8.503142 5.729772 8.726147 1.077030 45 H 9.004995 2.721327 11.277816 2.156389 9.523199 46 H 7.544349 4.025677 8.785929 2.139168 7.330878 47 H 10.825748 5.057553 13.115259 3.397044 10.980259 48 H 9.665464 5.881908 11.063437 3.397907 9.161446 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700696 4.999900 6.808021 6.231168 7.041219 34 H 6.923220 6.443571 8.159212 7.755425 8.531044 35 H 6.172964 4.573587 7.098132 5.754550 6.922977 36 H 7.650981 6.267259 8.691245 7.495997 8.627378 37 H 6.514727 5.462674 7.588452 6.702678 7.674091 38 H 6.891048 5.291632 7.754820 6.369213 7.531046 39 H 8.694440 6.920974 9.574783 7.990987 9.265931 40 H 11.121559 10.208027 12.351331 11.532259 12.544075 41 H 11.112943 9.385144 12.036475 10.454515 11.740949 42 H 9.187475 8.623291 10.347448 9.848576 10.652787 43 H 2.910396 4.307468 4.243381 5.305604 5.282747 44 H 9.823150 8.485951 10.599474 9.368265 10.394121 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358966 3.320350 0.000000 34 H 9.900629 2.562847 1.772888 0.000000 35 H 8.158435 3.051447 4.241236 4.684683 0.000000 36 H 9.896333 2.503582 4.718172 4.514447 1.770872 37 H 8.971572 2.478919 4.893476 4.822193 1.768347 38 H 8.703075 4.021760 2.542105 3.481319 3.451792 39 H 10.411934 4.275017 4.487695 4.651914 3.447653 40 H 13.897061 4.515765 6.118436 4.701825 6.460997 41 H 12.878493 5.762693 6.552191 6.205032 5.489079 42 H 11.953124 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155743 4.595136 5.162651 5.902280 44 H 11.418323 6.842988 4.766719 5.174416 7.102113 45 H 4.570566 6.835340 5.862775 6.895511 6.658332 46 H 4.585395 5.543558 4.556124 5.982372 3.686118 47 H 2.667186 8.938092 7.672384 8.974656 8.124954 48 H 2.667297 8.013398 6.747077 8.315346 5.951555 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055462 4.604984 2.384970 0.000000 40 H 4.984566 6.186021 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989130 4.556784 5.337875 4.230128 43 H 6.830528 5.666500 6.564176 8.234037 9.338806 44 H 7.101543 8.264564 3.739655 4.574148 6.584470 45 H 7.986004 6.764713 7.383896 9.193933 11.159242 46 H 5.410221 4.809943 4.430621 5.916709 9.453763 47 H 9.686115 8.518114 8.764756 10.624360 13.251028 48 H 7.716450 7.080915 6.490698 7.973180 11.870885 41 42 43 44 45 41 H 0.000000 42 H 6.128124 0.000000 43 H 10.392405 7.465843 0.000000 44 H 5.474061 4.155702 9.290447 0.000000 45 H 11.551902 9.162452 2.247659 10.213633 0.000000 46 H 8.373062 8.100951 4.775006 7.773868 4.281633 47 H 13.082134 11.137048 4.691918 11.499552 2.448972 48 H 10.396497 10.303253 6.323594 9.415072 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649644293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251449380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003338 -0.000002103 2 9 0.000000410 -0.000003480 -0.000000872 3 9 0.000000115 -0.000000144 -0.000000627 4 8 -0.000000184 0.000001390 0.000000596 5 7 -0.000000468 -0.000001876 0.000002892 6 7 0.000000408 0.000000159 -0.000001373 7 7 -0.000001104 -0.000000278 0.000004055 8 7 -0.000001036 -0.000002145 0.000004873 9 7 -0.000000403 0.000005080 0.000000500 10 6 0.000000011 -0.000000358 -0.000000000 11 6 0.000000474 -0.000000604 -0.000001891 12 6 -0.000000165 -0.000001805 0.000001400 13 6 0.000000039 -0.000000286 -0.000000207 14 6 0.000000670 0.000000986 -0.000003119 15 6 0.000000435 -0.000001028 -0.000001730 16 6 0.000000288 -0.000001839 -0.000000592 17 6 -0.000000091 0.000001347 0.000000131 18 6 0.000000374 -0.000000588 -0.000001330 19 6 0.000000228 -0.000001848 -0.000000783 20 6 -0.000000065 0.000001422 -0.000000038 21 6 -0.000000560 -0.000003010 0.000003702 22 6 0.000000566 -0.000002465 -0.000001710 23 6 0.000000167 -0.000000171 -0.000000443 24 6 0.000000128 0.000000578 -0.000000970 25 6 -0.000001215 -0.000000525 0.000005375 26 6 0.000000244 -0.000000096 -0.000001042 27 6 -0.000000038 0.000002459 -0.000000472 28 6 0.000000085 0.000001055 -0.000000662 29 6 -0.000000173 0.000003624 -0.000000134 30 6 -0.000000110 0.000002897 -0.000000129 31 6 -0.000000290 0.000004151 0.000000154 32 1 0.000000657 -0.000001855 -0.000002424 33 1 -0.000000286 -0.000001667 0.000001681 34 1 -0.000000025 -0.000003266 0.000000801 35 1 0.000000491 0.000002253 -0.000002653 36 1 0.000000675 0.000001322 -0.000003267 37 1 0.000001008 0.000000722 -0.000004515 38 1 -0.000000552 0.000001433 0.000001914 39 1 -0.000000257 0.000002589 0.000000445 40 1 0.000000440 -0.000003097 -0.000001079 41 1 -0.000000207 0.000002700 0.000000181 42 1 -0.000000525 -0.000004385 0.000003169 43 1 0.000000593 -0.000003398 -0.000001691 44 1 -0.000001481 0.000000353 0.000006315 45 1 0.000000394 -0.000001543 -0.000001316 46 1 -0.000000068 0.000002980 -0.000000499 47 1 0.000000115 0.000000518 -0.000000678 48 1 -0.000000336 0.000005075 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000032 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 19 20 116 DE= 0.00D+00 DEPred=-1.20D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00176 0.00289 0.00348 0.00386 0.00634 Eigenvalues --- 0.00804 0.01012 0.01392 0.01547 0.01594 Eigenvalues --- 0.01784 0.01873 0.01960 0.02106 0.02124 Eigenvalues --- 0.02180 0.02187 0.02195 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02311 0.02321 0.02324 0.02334 0.02508 Eigenvalues --- 0.02543 0.02558 0.02978 0.03239 0.04097 Eigenvalues --- 0.04863 0.04973 0.05206 0.05571 0.05678 Eigenvalues --- 0.05756 0.05913 0.06009 0.06432 0.06614 Eigenvalues --- 0.07677 0.08328 0.08589 0.09349 0.12329 Eigenvalues --- 0.15072 0.15467 0.15597 0.15893 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16015 Eigenvalues --- 0.16038 0.16094 0.16130 0.16761 0.17405 Eigenvalues --- 0.17979 0.19782 0.20679 0.21961 0.22139 Eigenvalues --- 0.22755 0.23140 0.23200 0.23989 0.24100 Eigenvalues --- 0.24309 0.24632 0.24752 0.25001 0.25043 Eigenvalues --- 0.25220 0.25907 0.26792 0.27225 0.28220 Eigenvalues --- 0.28897 0.29516 0.30202 0.30652 0.32472 Eigenvalues --- 0.33458 0.34138 0.34242 0.34910 0.34979 Eigenvalues --- 0.35068 0.35173 0.35375 0.35573 0.35816 Eigenvalues --- 0.35941 0.35944 0.35967 0.36052 0.36086 Eigenvalues --- 0.36172 0.36436 0.36591 0.36663 0.36913 Eigenvalues --- 0.37389 0.41634 0.42620 0.43068 0.43408 Eigenvalues --- 0.43800 0.44672 0.46082 0.46612 0.47140 Eigenvalues --- 0.47472 0.47648 0.48146 0.48366 0.48588 Eigenvalues --- 0.48784 0.50272 0.50650 0.51558 0.53324 Eigenvalues --- 0.53555 0.54053 0.56476 0.57258 0.61436 Eigenvalues --- 0.64594 0.66527 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.68107432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75720361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000029 0.000004 NO Predicted change in Energy=-8.990373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568458 2.601297 2 9 0 -3.556835 -0.948627 1.732523 3 9 0 -6.924170 -0.956232 -1.508434 4 8 0 -0.782461 0.317862 -1.213063 5 7 0 -2.185510 1.986129 0.811768 6 7 0 1.563809 -1.043262 0.235929 7 7 0 -1.977162 2.728112 -0.296801 8 7 0 -3.799976 3.456475 0.806324 9 7 0 8.661248 0.770483 -1.745181 10 6 0 -1.503146 -0.183679 -0.114880 11 6 0 -0.863791 -1.545508 0.272736 12 6 0 -1.377436 0.813514 1.056463 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773886 -2.473142 -0.935634 15 6 0 0.492089 -1.363915 0.888203 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407403 -0.218021 -1.795944 18 6 0 2.656644 -0.934459 1.064373 19 6 0 -5.260753 -0.965000 0.137147 20 6 0 -4.734534 -0.403549 -2.158104 21 6 0 -3.281053 2.423675 1.445408 22 6 0 2.397080 -1.182598 2.384953 23 6 0 -5.637963 -0.774182 -1.179998 24 6 0 3.953439 -0.572927 0.482733 25 6 0 -2.970369 3.596939 -0.251958 26 6 0 5.120801 -0.537393 1.252842 27 6 0 4.031233 -0.254647 -0.876973 28 6 0 6.331901 -0.191536 0.686077 29 6 0 5.237731 0.091870 -1.455181 30 6 0 6.396810 0.125705 -0.674840 31 6 0 7.646041 0.481601 -1.265310 32 1 0 -1.518438 -1.986328 1.025281 33 1 0 -0.334411 1.113621 1.139823 34 1 0 -1.701167 0.378219 1.996733 35 1 0 -0.098828 -2.050054 -1.675085 36 1 0 -1.754766 -2.608264 -1.388279 37 1 0 -0.394646 -3.447284 -0.632351 38 1 0 -1.022492 1.255015 -1.303300 39 1 0 -2.679151 0.066374 -2.540515 40 1 0 -5.972092 -1.251205 0.896130 41 1 0 -5.068068 -0.265308 -3.175529 42 1 0 -3.649179 1.970922 2.350778 43 1 0 3.071652 -1.160837 3.223307 44 1 0 -3.091754 4.355836 -1.006500 45 1 0 5.088269 -0.786920 2.303826 46 1 0 3.129390 -0.282510 -1.469865 47 1 0 7.228764 -0.167802 1.287734 48 1 0 5.289333 0.337093 -2.506083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521009 4.240003 6.279423 0.000000 5 N 4.941980 3.367657 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665805 3.075260 4.854503 7 N 5.853853 4.486863 6.286123 2.841857 1.350139 8 N 7.008940 4.507980 5.881383 4.799397 2.183677 9 N 9.329282 12.819177 15.682565 9.469512 11.210172 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977948 4.289309 16 C 5.209066 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249316 9.920273 4.310739 5.660397 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585654 21 C 5.786126 3.395720 5.781112 4.212468 1.339089 22 C 1.710648 5.994123 10.104227 5.030565 5.789290 23 C 7.460994 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622817 11.064992 5.108618 6.659109 25 C 6.973058 4.994424 6.159760 4.057463 2.083801 26 C 4.693866 8.700607 12.364522 6.454506 7.742408 27 C 4.962487 8.054182 10.995991 4.859256 6.820617 28 C 6.064791 9.972730 13.458234 7.381082 8.792288 29 C 6.276921 9.412145 12.207096 6.029295 7.989480 30 C 6.749111 10.296826 13.390816 7.201981 8.906593 31 C 8.172087 11.684904 14.643003 8.430255 10.160574 32 H 2.789243 2.394175 6.058279 3.295624 4.033731 33 H 3.239408 3.871457 7.397465 2.523897 2.072549 34 H 3.183853 2.296483 6.430142 3.339230 2.055263 35 H 4.385291 4.978227 6.914442 2.507558 5.179716 36 H 4.821290 3.967524 5.428295 3.088413 5.112161 37 H 3.909525 4.672831 7.043263 3.829354 5.900394 38 H 5.132306 4.527157 6.305671 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894476 40 H 6.937036 2.573825 2.602958 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749504 5.410790 42 H 5.647605 2.985722 5.846992 4.863296 2.123937 43 H 2.442976 6.797375 11.061089 6.059878 6.584578 44 H 7.926615 5.987978 6.569430 4.656258 3.121360 45 H 4.423412 8.665469 12.603995 6.932137 7.926153 46 H 4.890311 7.443427 10.076182 3.965976 6.212949 47 H 6.762499 10.822969 14.448035 8.406520 9.669256 48 H 7.097244 9.893106 12.322243 6.207975 8.342706 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588683 10.913564 13.000263 0.000000 10 C 3.204398 2.955726 4.401677 10.338433 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573768 2.420059 3.593955 10.422391 1.543450 13 C 4.635000 3.282230 4.147052 11.755466 1.526406 14 C 2.980258 5.376712 6.881279 10.009906 2.539114 15 C 1.294938 4.924035 6.454818 8.844519 2.525885 16 C 5.503995 4.073997 4.243762 12.872223 2.558086 17 C 5.433459 3.601766 4.519715 12.109172 2.540345 18 C 1.375662 6.061302 7.812479 6.845122 4.388412 19 C 6.825725 4.960782 4.704371 14.155464 3.846243 20 C 6.768290 4.568900 4.955907 13.453469 3.829487 21 C 6.079078 2.197296 1.320752 12.471225 3.520476 22 C 2.309125 6.451314 7.900416 7.753214 4.739068 23 C 7.344574 5.142720 5.022163 14.393500 4.310439 24 C 2.447950 6.832025 8.743925 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062880 4.057660 26 C 3.733926 7.965299 9.784202 4.820108 6.772920 27 C 2.819334 6.733072 8.828009 4.820967 5.587053 28 C 4.864440 8.861768 10.769279 3.501764 7.875885 29 C 4.200723 7.768288 9.905307 3.502154 6.878354 30 C 5.055084 8.777177 10.828773 2.586320 7.925817 31 C 6.447672 9.929293 12.006367 1.159471 9.245199 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012044 2.714609 4.196466 9.453193 2.150165 34 H 3.972544 3.295220 3.911232 11.024310 2.194049 35 H 2.725796 5.315889 7.083625 9.203221 2.808862 36 H 4.012509 5.451394 6.766108 10.956124 2.750177 37 H 3.220058 6.383766 7.831216 10.051724 3.485351 38 H 3.786853 2.023475 4.124482 9.705919 1.926969 39 H 5.190631 3.551323 4.893911 11.390039 2.707253 40 H 7.567623 5.763465 5.185403 15.006611 4.704597 41 H 7.498337 5.177001 5.595970 13.842430 4.699245 42 H 6.382251 3.221592 2.148243 13.029372 3.915001 43 H 3.348409 7.280495 8.624422 7.723953 5.746922 44 H 7.236585 2.096538 2.144005 12.309893 4.891406 45 H 4.094353 8.308973 9.962420 5.620155 7.047041 46 H 2.437113 6.042912 8.196167 5.637912 4.827643 47 H 5.827901 9.779884 11.618960 3.482953 8.843858 48 H 4.827374 7.962402 10.164552 3.483763 7.219891 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842442 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396507 5.859852 4.258652 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815359 20 C 4.711232 4.804663 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994503 5.375213 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158044 6.496366 24 C 4.918914 5.538016 6.991657 5.288685 3.573655 25 C 5.581911 3.463648 3.998930 6.491366 6.156188 26 C 6.147539 6.640075 8.275350 6.579049 4.716044 27 C 5.191282 5.842332 7.011908 5.292856 4.107537 28 C 7.333626 7.783392 9.376163 7.637270 5.959760 29 C 6.549448 7.112634 8.277416 6.556581 5.489251 30 C 7.510471 7.994335 9.381563 7.631572 6.287114 31 C 8.882117 9.323301 10.679004 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158871 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154607 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717900 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756705 6.230371 5.514559 43 H 4.933716 5.328007 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780872 7.211968 7.010662 45 H 6.334651 6.776625 8.535250 6.906686 4.843737 46 H 4.536222 5.281579 6.177563 4.507753 3.699362 47 H 8.271501 8.665053 10.352894 8.619766 6.853692 48 H 7.009063 7.573938 8.532532 6.864865 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742949 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183406 6.832166 4.136893 4.805320 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713645 1.466523 9.229002 9.082047 25 C 4.524884 4.138696 7.343675 5.119428 4.769651 26 C 9.089185 9.062414 2.503048 10.450085 10.429769 27 C 8.086088 7.495275 2.473957 9.374115 8.860143 28 C 10.280435 10.050630 3.768628 11.631388 11.428049 29 C 9.401574 8.657395 3.750135 10.671018 10.009276 30 C 10.425302 9.874087 4.258832 11.736597 11.242197 31 C 11.767853 11.088267 5.685660 13.063111 12.444244 32 H 2.762134 3.828108 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625842 5.440117 5.704315 34 H 2.948121 4.201326 4.645743 4.234731 5.203378 35 H 4.561428 3.783863 4.042500 5.577364 4.943082 36 H 3.386638 2.934393 5.317675 4.161632 3.785818 37 H 4.563284 4.567143 4.301573 5.516598 5.516056 38 H 3.950530 2.846108 4.892414 4.996619 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695235 7.061124 4.014595 5.210194 43 H 7.542370 8.249845 2.210084 8.887728 9.511551 44 H 5.392709 4.652206 8.082068 5.858650 5.164945 45 H 9.207311 9.450302 2.733278 10.574898 10.795520 46 H 7.330121 6.545238 2.659114 8.569876 7.894911 47 H 11.206155 11.074278 4.641329 12.567712 12.451902 48 H 9.742646 8.743321 4.614765 10.953832 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889502 2.532270 9.736538 0.000000 25 C 2.086654 7.655506 5.204230 8.115828 0.000000 26 C 8.910452 3.019374 11.032940 1.398951 9.210002 27 C 8.126277 3.764532 9.687883 1.398626 8.015471 28 C 9.991236 4.399000 12.128452 2.417414 10.087848 29 C 9.296258 4.943702 10.913591 2.418030 9.005896 30 C 10.170406 5.203059 12.078937 2.792512 9.998616 31 C 11.424580 6.606479 13.343501 4.219359 11.110372 32 H 4.767751 4.222082 4.827321 5.677456 5.908664 33 H 3.239186 3.779419 6.088763 4.654231 3.879716 34 H 2.642706 4.402555 5.188257 5.930551 4.126456 35 H 6.314926 4.844166 5.705697 4.822754 6.493040 36 H 5.973253 5.788577 4.299588 6.342467 6.424442 37 H 6.864153 4.693256 5.910818 5.330214 7.510001 38 H 3.744631 5.589154 5.043353 5.593852 3.222445 39 H 4.669769 7.182499 3.363348 7.317103 4.217487 40 H 4.587826 8.500844 2.156269 9.957265 5.816610 41 H 5.637120 9.353546 2.136792 9.739872 5.278690 42 H 1.077124 6.819318 4.894613 8.231680 3.143079 43 H 7.507764 1.076271 9.767087 2.938355 8.439189 44 H 3.127448 8.503147 5.729779 8.726126 1.077030 45 H 9.005018 2.721330 11.277821 2.156389 9.523229 46 H 7.544271 4.025674 8.785911 2.139168 7.330789 47 H 10.825750 5.057555 13.115260 3.397043 10.980266 48 H 9.665383 5.881906 11.063419 3.397907 9.161351 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700697 4.999846 6.808012 6.231114 7.041186 34 H 6.923218 6.443532 8.159204 7.755385 8.531019 35 H 6.172959 4.573606 7.098130 5.754568 6.922985 36 H 7.650977 6.267275 8.691244 7.496013 8.627385 37 H 6.514719 5.462707 7.588450 6.702710 7.674107 38 H 6.891055 5.291594 7.754820 6.369173 7.531025 39 H 8.694443 6.920959 9.574784 7.990971 9.265923 40 H 11.121558 10.208013 12.351327 11.532244 12.544065 41 H 11.112945 9.385134 12.036476 10.454504 11.740943 42 H 9.187472 8.623239 10.347435 9.848519 10.652749 43 H 2.910399 4.307466 4.243383 5.305603 5.282747 44 H 9.823155 8.485887 10.599467 9.368193 10.394078 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358931 3.320350 0.000000 34 H 9.900601 2.562848 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684682 0.000000 36 H 9.896341 2.503582 4.718171 4.514450 1.770872 37 H 8.971590 2.478920 4.893473 4.822193 1.768347 38 H 8.703050 4.021760 2.542105 3.481320 3.451791 39 H 10.411924 4.275013 4.487697 4.651916 3.447652 40 H 13.897050 4.515763 6.118435 4.701825 6.461001 41 H 12.878485 5.762689 6.552192 6.205034 5.489080 42 H 11.953082 4.685811 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595142 5.162652 5.902278 44 H 11.418272 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835338 5.862799 6.895527 6.658319 46 H 4.585395 5.543560 4.556047 5.982318 3.686152 47 H 2.667186 8.938091 7.672387 8.974657 8.124947 48 H 2.667297 8.013400 6.747008 8.315295 5.951581 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055458 4.604981 2.384971 0.000000 40 H 4.984573 6.186027 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207922 6.989134 4.556785 5.337884 4.230134 43 H 6.830526 5.666494 6.564185 8.234041 9.338803 44 H 7.101548 8.264567 3.739656 4.574159 6.584471 45 H 7.985992 6.764689 7.383919 9.193942 11.159246 46 H 5.410247 4.809995 4.430558 5.916685 9.453744 47 H 9.686109 8.518104 8.764764 10.624364 13.251027 48 H 7.716473 7.080960 6.490640 7.973156 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392407 7.465841 0.000000 44 H 5.474073 4.155702 9.290453 0.000000 45 H 11.551909 9.162472 2.247666 10.213666 0.000000 46 H 8.373046 8.100880 4.775003 7.773776 4.281633 47 H 13.082137 11.137048 4.691922 11.499561 2.448973 48 H 10.396481 10.303179 6.323592 9.414971 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654655815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256460961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003295 -0.000002081 2 9 0.000000373 -0.000003459 -0.000000904 3 9 0.000000160 -0.000000140 -0.000000601 4 8 -0.000000235 0.000001356 0.000000599 5 7 -0.000000765 -0.000001731 0.000003070 6 7 0.000000289 0.000000175 -0.000001432 7 7 -0.000000776 -0.000000176 0.000003949 8 7 -0.000001055 -0.000002393 0.000005286 9 7 -0.000000423 0.000005097 0.000000477 10 6 0.000000079 -0.000000357 0.000000006 11 6 0.000000450 -0.000000600 -0.000001858 12 6 -0.000000192 -0.000001867 0.000001377 13 6 0.000000040 -0.000000274 -0.000000203 14 6 0.000000685 0.000001009 -0.000003193 15 6 0.000000510 -0.000001036 -0.000001725 16 6 0.000000194 -0.000001877 -0.000000515 17 6 -0.000000083 0.000001366 0.000000132 18 6 0.000000252 -0.000000646 -0.000001357 19 6 0.000000351 -0.000001840 -0.000000724 20 6 -0.000000116 0.000001422 -0.000000035 21 6 -0.000000657 -0.000003044 0.000003709 22 6 0.000000529 -0.000002490 -0.000001563 23 6 0.000000117 -0.000000173 -0.000000526 24 6 0.000000275 0.000000592 -0.000000940 25 6 -0.000001213 -0.000000617 0.000005151 26 6 0.000000260 -0.000000078 -0.000000962 27 6 -0.000000009 0.000002463 -0.000000640 28 6 0.000000064 0.000001058 -0.000000583 29 6 -0.000000167 0.000003605 -0.000000143 30 6 -0.000000121 0.000002959 -0.000000293 31 6 -0.000000304 0.000004080 0.000000235 32 1 0.000000699 -0.000001894 -0.000002446 33 1 -0.000000298 -0.000001647 0.000001699 34 1 0.000000006 -0.000003256 0.000000724 35 1 0.000000472 0.000002225 -0.000002628 36 1 0.000000684 0.000001330 -0.000003256 37 1 0.000000997 0.000000737 -0.000004506 38 1 -0.000000544 0.000001452 0.000001914 39 1 -0.000000246 0.000002604 0.000000434 40 1 0.000000430 -0.000003105 -0.000001092 41 1 -0.000000199 0.000002708 0.000000173 42 1 -0.000000440 -0.000004297 0.000003022 43 1 0.000000595 -0.000003398 -0.000001685 44 1 -0.000001476 0.000000414 0.000006246 45 1 0.000000398 -0.000001507 -0.000001347 46 1 -0.000000051 0.000002964 -0.000000484 47 1 0.000000132 0.000000537 -0.000000653 48 1 -0.000000339 0.000005045 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000031 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 19 20 117 DE= 2.41D-11 DEPred=-8.99D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00193 0.00278 0.00339 0.00372 0.00634 Eigenvalues --- 0.00806 0.01010 0.01392 0.01543 0.01595 Eigenvalues --- 0.01787 0.01872 0.01959 0.02108 0.02124 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02311 0.02321 0.02323 0.02334 0.02508 Eigenvalues --- 0.02543 0.02559 0.02978 0.03240 0.04104 Eigenvalues --- 0.04825 0.04969 0.05222 0.05579 0.05678 Eigenvalues --- 0.05756 0.05892 0.05986 0.06460 0.06657 Eigenvalues --- 0.07676 0.08367 0.08585 0.09369 0.12331 Eigenvalues --- 0.15130 0.15470 0.15606 0.15894 0.15998 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16038 0.16094 0.16130 0.16750 0.17412 Eigenvalues --- 0.18019 0.19810 0.20614 0.21972 0.22146 Eigenvalues --- 0.22756 0.23176 0.23235 0.24056 0.24119 Eigenvalues --- 0.24308 0.24656 0.24752 0.25000 0.25040 Eigenvalues --- 0.25219 0.25909 0.26780 0.27237 0.28224 Eigenvalues --- 0.28898 0.29512 0.30203 0.30653 0.32488 Eigenvalues --- 0.33456 0.34164 0.34250 0.34945 0.34980 Eigenvalues --- 0.35070 0.35203 0.35388 0.35588 0.35817 Eigenvalues --- 0.35942 0.35944 0.35969 0.36052 0.36085 Eigenvalues --- 0.36171 0.36445 0.36591 0.36663 0.36913 Eigenvalues --- 0.37428 0.41645 0.42627 0.43070 0.43450 Eigenvalues --- 0.43891 0.44691 0.46117 0.46614 0.47137 Eigenvalues --- 0.47473 0.47655 0.48152 0.48371 0.48586 Eigenvalues --- 0.48805 0.50287 0.50653 0.51568 0.53339 Eigenvalues --- 0.53581 0.54060 0.56453 0.57269 0.61491 Eigenvalues --- 0.64503 0.66514 1.28291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.47212536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93125871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.936321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568440 2.601295 2 9 0 -3.556837 -0.948644 1.732517 3 9 0 -6.924166 -0.956237 -1.508446 4 8 0 -0.782463 0.317879 -1.213055 5 7 0 -2.185524 1.986128 0.811784 6 7 0 1.563813 -1.043258 0.235925 7 7 0 -1.977175 2.728120 -0.296780 8 7 0 -3.799999 3.456463 0.806341 9 7 0 8.661263 0.770444 -1.745188 10 6 0 -1.503148 -0.183671 -0.114876 11 6 0 -0.863788 -1.545500 0.272732 12 6 0 -1.377446 0.813515 1.056473 13 6 0 -2.968398 -0.395091 -0.486710 14 6 0 -0.773880 -2.473128 -0.935643 15 6 0 0.492092 -1.363906 0.888200 16 6 0 -3.929420 -0.769896 0.444903 17 6 0 -3.407402 -0.218007 -1.795944 18 6 0 2.656647 -0.934451 1.064370 19 6 0 -5.260751 -0.965012 0.137138 20 6 0 -4.734532 -0.403538 -2.158107 21 6 0 -3.281073 2.423663 1.445422 22 6 0 2.397082 -1.182582 2.384950 23 6 0 -5.637960 -0.774184 -1.180006 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970388 3.596939 -0.251936 26 6 0 5.120799 -0.537356 1.252847 27 6 0 4.031248 -0.254691 -0.876986 28 6 0 6.331902 -0.191509 0.686082 29 6 0 5.237749 0.091815 -1.455196 30 6 0 6.396820 0.125685 -0.674846 31 6 0 7.646055 0.481571 -1.265316 32 1 0 -1.518433 -1.986327 1.025275 33 1 0 -0.334421 1.113626 1.139838 34 1 0 -1.701176 0.378212 1.996739 35 1 0 -0.098824 -2.050033 -1.675091 36 1 0 -1.754760 -2.608250 -1.388287 37 1 0 -0.394636 -3.447269 -0.632365 38 1 0 -1.022497 1.255031 -1.303286 39 1 0 -2.679150 0.066397 -2.540511 40 1 0 -5.972091 -1.251226 0.896116 41 1 0 -5.068064 -0.265290 -3.175532 42 1 0 -3.649199 1.970902 2.350787 43 1 0 3.071653 -1.160820 3.223305 44 1 0 -3.091775 4.355841 -1.006474 45 1 0 5.088260 -0.786846 2.303840 46 1 0 3.129411 -0.282580 -1.469886 47 1 0 7.228759 -0.167748 1.287746 48 1 0 5.289359 0.337003 -2.506106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521001 4.240003 6.279423 0.000000 5 N 4.941968 3.367660 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665806 3.075264 4.854515 7 N 5.853840 4.486866 6.286123 2.841858 1.350139 8 N 7.008929 4.507981 5.881376 4.799396 2.183677 9 N 9.329282 12.819191 15.682573 9.469527 11.210209 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145839 6.360431 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209065 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249321 9.920274 4.310739 5.660407 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585651 21 C 5.786116 3.395721 5.781106 4.212467 1.339089 22 C 1.710648 5.994126 10.104228 5.030560 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622825 11.064995 5.108624 6.659127 25 C 6.973045 4.994427 6.159755 4.057463 2.083800 26 C 4.693866 8.700610 12.364521 6.454502 7.742407 27 C 4.962488 8.054198 10.996000 4.859279 6.820665 28 C 6.064790 9.972735 13.458235 7.381083 8.792295 29 C 6.276922 9.412163 12.207105 6.029318 7.989530 30 C 6.749112 10.296838 13.390822 7.201993 8.906624 31 C 8.172087 11.684918 14.643010 8.430269 10.160609 32 H 2.789244 2.394174 6.058282 3.295624 4.033731 33 H 3.239393 3.871458 7.397464 2.523898 2.072549 34 H 3.183845 2.296484 6.430140 3.339230 2.055263 35 H 4.385295 4.978223 6.914438 2.507558 5.179716 36 H 4.821294 3.967518 5.428291 3.088414 5.112160 37 H 3.909535 4.672827 7.043261 3.829354 5.900394 38 H 5.132295 4.527159 6.305672 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937037 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749504 5.410786 42 H 5.647597 2.985722 5.846985 4.863294 2.123937 43 H 2.442975 6.797378 11.061090 6.059872 6.584575 44 H 7.926603 5.987980 6.569426 4.656257 3.121360 45 H 4.423411 8.665465 12.603991 6.932125 7.926131 46 H 4.890314 7.443449 10.076195 3.966014 6.213018 47 H 6.762498 10.822971 14.448034 8.406516 9.669252 48 H 7.097245 9.893129 12.322256 6.208008 8.342774 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588684 10.913604 13.000310 0.000000 10 C 3.204403 2.955726 4.401675 10.338448 0.000000 11 C 2.479284 4.452843 5.824579 10.008106 1.553577 12 C 3.573780 2.420059 3.593955 10.422420 1.543450 13 C 4.635004 3.282231 4.147048 11.755478 1.526406 14 C 2.980254 5.376713 6.881275 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073999 4.243760 12.872235 2.558087 17 C 5.433462 3.601764 4.519707 12.109182 2.540345 18 C 1.375662 6.061309 7.812489 6.845122 4.388415 19 C 6.825728 4.960784 4.704367 14.155474 3.846244 20 C 6.768292 4.568899 4.955897 13.453477 3.829488 21 C 6.079090 2.197296 1.320752 12.471267 3.520474 22 C 2.309125 6.451309 7.900415 7.753214 4.739066 23 C 7.344576 5.142720 5.022156 14.393509 4.310439 24 C 2.447950 6.832041 8.743946 5.378830 5.503004 25 C 6.506029 1.320352 1.352013 12.062926 4.057659 26 C 3.733927 7.965295 9.784202 4.820108 6.772919 27 C 2.819334 6.733123 8.828063 4.820966 5.587074 28 C 4.864441 8.861773 10.769289 3.501764 7.875887 29 C 4.200724 7.768343 9.905367 3.502154 6.878374 30 C 5.055085 8.777209 10.828810 2.586319 7.925829 31 C 6.447673 9.929330 12.006411 1.159471 9.245213 32 H 3.318538 4.917752 5.905712 10.904195 2.133013 33 H 3.012060 2.714609 4.196467 9.453226 2.150165 34 H 3.972556 3.295220 3.911232 11.024337 2.194048 35 H 2.725792 5.315891 7.083623 9.203213 2.808862 36 H 4.012505 5.451395 6.766103 10.956117 2.750176 37 H 3.220050 6.383767 7.831213 10.051706 3.485350 38 H 3.786859 2.023476 4.124482 9.705942 1.926969 39 H 5.190633 3.551319 4.893902 11.390048 2.707253 40 H 7.567626 5.763467 5.185401 15.006622 4.704597 41 H 7.498338 5.176999 5.595959 13.842437 4.699245 42 H 6.382264 3.221592 2.148243 13.029413 3.914999 43 H 3.348409 7.280489 8.624420 7.723953 5.746919 44 H 7.236596 2.096538 2.144005 12.309942 4.891406 45 H 4.094355 8.308946 9.962396 5.620154 7.047032 46 H 2.437112 6.042989 8.196242 5.637911 4.827674 47 H 5.827903 9.779877 11.618957 3.482954 8.843856 48 H 4.827374 7.962479 10.164633 3.483763 7.219919 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396516 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711233 4.804661 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431657 5.994501 5.375216 22 C 3.902108 4.471723 6.136363 4.769366 2.429429 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918915 5.538031 6.991662 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147541 6.640075 8.275349 6.579053 4.716045 27 C 5.191282 5.842371 7.011924 5.292840 4.107538 28 C 7.333628 7.783399 9.376165 7.637271 5.959761 29 C 6.549449 7.112674 8.277432 6.556565 5.489252 30 C 7.510472 7.994360 9.381573 7.631565 6.287115 31 C 8.882118 9.323328 10.679015 8.929402 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735695 39 H 3.715924 3.897552 2.124791 3.557364 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586180 5.717898 3.413973 5.322750 6.973967 42 H 4.943876 2.859311 3.756700 6.230367 5.514562 43 H 4.933716 5.328005 7.129710 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010662 45 H 6.334653 6.776609 8.535243 6.906699 4.843738 46 H 4.536223 5.281635 6.177586 4.507726 3.699363 47 H 8.271503 8.665051 10.352893 8.619772 6.853693 48 H 7.009063 7.573989 8.532554 6.864842 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408843 4.183399 6.832177 4.136889 4.805312 22 C 6.630137 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713649 1.466523 9.229007 9.082050 25 C 4.524884 4.138690 7.343683 5.119427 4.769645 26 C 9.089186 9.062412 2.503048 10.450085 10.429768 27 C 8.086102 7.495288 2.473957 9.374127 8.860153 28 C 10.280439 10.050631 3.768628 11.631391 11.428049 29 C 9.401590 8.657409 3.750136 10.671031 10.009287 30 C 10.425312 9.874095 4.258832 11.736606 11.242203 31 C 11.767864 11.088276 5.685661 13.063120 12.444252 32 H 2.762135 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625853 5.440117 5.704314 34 H 2.948121 4.201325 4.645753 4.234731 5.203376 35 H 4.561424 3.783862 4.042499 5.577360 4.943079 36 H 3.386632 2.934394 5.317673 4.161626 3.785818 37 H 4.563280 4.567144 4.301569 5.516594 5.516057 38 H 3.950531 2.846107 4.892415 4.996620 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350058 4.695228 7.061136 4.014590 5.210186 43 H 7.542371 8.249843 2.210084 8.887729 9.511550 44 H 5.392710 4.652200 8.082075 5.858650 5.164939 45 H 9.207306 9.450295 2.733279 10.574894 10.795514 46 H 7.330142 6.545258 2.659115 8.569893 7.894927 47 H 11.206155 11.074276 4.641329 12.567712 12.451900 48 H 9.742667 8.743341 4.614766 10.953849 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761724 8.799864 0.000000 24 C 7.889522 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204226 8.115847 0.000000 26 C 8.910453 3.019372 11.032940 1.398951 9.209999 27 C 8.126327 3.764534 9.687893 1.398626 8.015526 28 C 9.991246 4.398999 12.128454 2.417414 10.087855 29 C 9.296312 4.943703 10.913603 2.418031 9.005956 30 C 10.170440 5.203059 12.078944 2.792512 9.998653 31 C 11.424620 6.606479 13.343509 4.219360 11.110415 32 H 4.767749 4.222082 4.827324 5.677456 5.908663 33 H 3.239187 3.779416 6.088762 4.654250 3.879716 34 H 2.642706 4.402557 5.188255 5.930567 4.126456 35 H 6.314924 4.844167 5.705693 4.822750 6.493039 36 H 5.973248 5.788579 4.299584 6.342464 6.424440 37 H 6.864150 4.693260 5.910816 5.330205 7.510000 38 H 3.744631 5.589147 5.043354 5.593860 3.222445 39 H 4.669762 7.182496 3.363347 7.317105 4.217479 40 H 4.587824 8.500847 2.156269 9.957271 5.816610 41 H 5.637111 9.353545 2.136792 9.739874 5.278681 42 H 1.077124 6.819321 4.894606 8.231700 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439184 44 H 3.127448 8.503143 5.729775 8.726144 1.077030 45 H 9.004997 2.721328 11.277816 2.156389 9.523202 46 H 7.544340 4.025677 8.785926 2.139168 7.330868 47 H 10.825748 5.057553 13.115259 3.397044 10.980259 48 H 9.665455 5.881908 11.063434 3.397907 9.161435 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060036 7.491155 8.366734 33 H 5.700697 4.999894 6.808020 6.231162 7.041216 34 H 6.923221 6.443567 8.159213 7.755421 8.531042 35 H 6.172964 4.573589 7.098133 5.754553 6.922979 36 H 7.650981 6.267261 8.691245 7.495999 8.627379 37 H 6.514725 5.462678 7.588451 6.702681 7.674092 38 H 6.891049 5.291628 7.754821 6.369209 7.531044 39 H 8.694440 6.920972 9.574783 7.990985 9.265930 40 H 11.121559 10.208025 12.351330 11.532257 12.544073 41 H 11.112943 9.385143 12.036475 10.454514 11.740948 42 H 9.187475 8.623285 10.347446 9.848569 10.652783 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823150 8.485943 10.599473 9.368256 10.394115 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358963 3.320349 0.000000 34 H 9.900627 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684682 0.000000 36 H 9.896334 2.503582 4.718172 4.514447 1.770872 37 H 8.971573 2.478920 4.893475 4.822193 1.768347 38 H 8.703072 4.021760 2.542106 3.481320 3.451791 39 H 10.411933 4.275017 4.487696 4.651914 3.447653 40 H 13.897060 4.515764 6.118435 4.701825 6.460996 41 H 12.878492 5.762693 6.552191 6.205032 5.489078 42 H 11.953119 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595137 5.162653 5.902280 44 H 11.418317 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835340 5.862778 6.895514 6.658332 46 H 4.585395 5.543558 4.556115 5.982366 3.686123 47 H 2.667186 8.938092 7.672385 8.974658 8.124954 48 H 2.667297 8.013398 6.747070 8.315341 5.951558 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055463 4.604984 2.384969 0.000000 40 H 4.984566 6.186022 5.968014 4.938623 0.000000 41 H 4.434151 6.199486 4.709915 2.494029 4.285751 42 H 6.207915 6.989131 4.556785 5.337877 4.230130 43 H 6.830527 5.666498 6.564178 8.234037 9.338806 44 H 7.101546 8.264566 3.739656 4.574151 6.584472 45 H 7.986003 6.764710 7.383899 9.193934 11.159243 46 H 5.410224 4.809949 4.430614 5.916705 9.453760 47 H 9.686115 8.518112 8.764757 10.624361 13.251028 48 H 7.716453 7.080920 6.490691 7.973177 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465843 0.000000 44 H 5.474065 4.155702 9.290448 0.000000 45 H 11.551903 9.162454 2.247660 10.213637 0.000000 46 H 8.373060 8.100943 4.775006 7.773857 4.281633 47 H 13.082134 11.137048 4.691919 11.499553 2.448972 48 H 10.396495 10.303245 6.323594 9.415060 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649432703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251237830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003334 -0.000002111 2 9 0.000000392 -0.000003473 -0.000000856 3 9 0.000000131 -0.000000142 -0.000000613 4 8 -0.000000223 0.000001422 0.000000620 5 7 -0.000000456 -0.000001827 0.000002862 6 7 0.000000368 0.000000172 -0.000001420 7 7 -0.000001090 -0.000000280 0.000004010 8 7 -0.000001090 -0.000002194 0.000004964 9 7 -0.000000324 0.000005123 0.000000448 10 6 0.000000024 -0.000000348 0.000000012 11 6 0.000000477 -0.000000590 -0.000001891 12 6 -0.000000197 -0.000001830 0.000001385 13 6 0.000000046 -0.000000268 -0.000000222 14 6 0.000000678 0.000000998 -0.000003152 15 6 0.000000422 -0.000001057 -0.000001690 16 6 0.000000269 -0.000001840 -0.000000576 17 6 -0.000000096 0.000001344 0.000000133 18 6 0.000000363 -0.000000616 -0.000001307 19 6 0.000000250 -0.000001844 -0.000000757 20 6 -0.000000067 0.000001421 -0.000000031 21 6 -0.000000611 -0.000003013 0.000003752 22 6 0.000000548 -0.000002469 -0.000001675 23 6 0.000000144 -0.000000165 -0.000000498 24 6 0.000000165 0.000000579 -0.000000953 25 6 -0.000001112 -0.000000571 0.000005323 26 6 0.000000295 -0.000000101 -0.000001021 27 6 -0.000000006 0.000002485 -0.000000556 28 6 0.000000103 0.000001087 -0.000000815 29 6 -0.000000021 0.000003647 -0.000000054 30 6 0.000000008 0.000002960 -0.000000227 31 6 -0.000000654 0.000004010 0.000000360 32 1 0.000000671 -0.000001876 -0.000002426 33 1 -0.000000301 -0.000001654 0.000001680 34 1 0.000000003 -0.000003267 0.000000776 35 1 0.000000482 0.000002240 -0.000002639 36 1 0.000000681 0.000001326 -0.000003260 37 1 0.000001006 0.000000723 -0.000004509 38 1 -0.000000534 0.000001425 0.000001918 39 1 -0.000000259 0.000002581 0.000000444 40 1 0.000000431 -0.000003095 -0.000001079 41 1 -0.000000202 0.000002697 0.000000181 42 1 -0.000000504 -0.000004371 0.000003158 43 1 0.000000596 -0.000003397 -0.000001690 44 1 -0.000001489 0.000000372 0.000006296 45 1 0.000000390 -0.000001561 -0.000001322 46 1 -0.000000080 0.000002994 -0.000000493 47 1 0.000000087 0.000000496 -0.000000675 48 1 -0.000000366 0.000005083 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000050 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 19 20 118 DE= 8.19D-12 DEPred=-6.94D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00176 0.00285 0.00338 0.00475 0.00634 Eigenvalues --- 0.00807 0.01014 0.01391 0.01550 0.01593 Eigenvalues --- 0.01783 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02187 0.02196 0.02225 0.02238 Eigenvalues --- 0.02240 0.02246 0.02259 0.02285 0.02293 Eigenvalues --- 0.02312 0.02322 0.02326 0.02335 0.02509 Eigenvalues --- 0.02543 0.02559 0.02991 0.03248 0.04101 Eigenvalues --- 0.04824 0.04969 0.05213 0.05568 0.05677 Eigenvalues --- 0.05756 0.05901 0.05988 0.06425 0.06682 Eigenvalues --- 0.07656 0.08345 0.08586 0.09342 0.12328 Eigenvalues --- 0.15116 0.15475 0.15596 0.15893 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16764 0.17412 Eigenvalues --- 0.17988 0.19757 0.20752 0.21953 0.22133 Eigenvalues --- 0.22755 0.23154 0.23222 0.24030 0.24103 Eigenvalues --- 0.24319 0.24621 0.24754 0.25000 0.25043 Eigenvalues --- 0.25214 0.25905 0.26807 0.27257 0.28220 Eigenvalues --- 0.28900 0.29512 0.30198 0.30645 0.32447 Eigenvalues --- 0.33451 0.34001 0.34245 0.34837 0.34978 Eigenvalues --- 0.35066 0.35134 0.35356 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35965 0.36052 0.36084 Eigenvalues --- 0.36171 0.36442 0.36590 0.36657 0.36896 Eigenvalues --- 0.37401 0.41710 0.42698 0.43044 0.43272 Eigenvalues --- 0.43663 0.44637 0.46117 0.46514 0.47156 Eigenvalues --- 0.47498 0.47655 0.48152 0.48361 0.48578 Eigenvalues --- 0.48762 0.50271 0.50625 0.51570 0.53342 Eigenvalues --- 0.53548 0.54073 0.56448 0.57267 0.61471 Eigenvalues --- 0.64577 0.66510 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.32732018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76011315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.829495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568472 2.601300 2 9 0 -3.556831 -0.948615 1.732528 3 9 0 -6.924172 -0.956229 -1.508423 4 8 0 -0.782459 0.317849 -1.213069 5 7 0 -2.185499 1.986131 0.811756 6 7 0 1.563806 -1.043265 0.235934 7 7 0 -1.977145 2.728110 -0.296817 8 7 0 -3.799964 3.456477 0.806298 9 7 0 8.661235 0.770512 -1.745177 10 6 0 -1.503144 -0.183684 -0.114881 11 6 0 -0.863793 -1.545514 0.272741 12 6 0 -1.377429 0.813514 1.056456 13 6 0 -2.968397 -0.395097 -0.486708 14 6 0 -0.773891 -2.473153 -0.935625 15 6 0 0.492087 -1.363921 0.888208 16 6 0 -3.929418 -0.769882 0.444913 17 6 0 -3.407403 -0.218029 -1.795943 18 6 0 2.656642 -0.934465 1.064378 19 6 0 -5.260752 -0.964993 0.137156 20 6 0 -4.734536 -0.403556 -2.158099 21 6 0 -3.281044 2.423681 1.445389 22 6 0 2.397079 -1.182609 2.384957 23 6 0 -5.637964 -0.774181 -1.179989 24 6 0 3.953435 -0.572927 0.482737 25 6 0 -2.970353 3.596936 -0.251981 26 6 0 5.120805 -0.537430 1.252836 27 6 0 4.031218 -0.254603 -0.876959 28 6 0 6.331903 -0.191565 0.686070 29 6 0 5.237714 0.091922 -1.455167 30 6 0 6.396800 0.125720 -0.674837 31 6 0 7.646029 0.481626 -1.265307 32 1 0 -1.518442 -1.986328 1.025288 33 1 0 -0.334401 1.113619 1.139810 34 1 0 -1.701157 0.378227 1.996730 35 1 0 -0.098832 -2.050070 -1.675077 36 1 0 -1.754771 -2.608276 -1.388268 37 1 0 -0.394651 -3.447294 -0.632337 38 1 0 -1.022484 1.255003 -1.303308 39 1 0 -2.679152 0.066358 -2.540517 40 1 0 -5.972091 -1.251192 0.896141 41 1 0 -5.068071 -0.265320 -3.175525 42 1 0 -3.649173 1.970931 2.350760 43 1 0 3.071652 -1.160848 3.223310 44 1 0 -3.091735 4.355830 -1.006527 45 1 0 5.088281 -0.786995 2.303811 46 1 0 3.129369 -0.282438 -1.469843 47 1 0 7.228771 -0.167861 1.287719 48 1 0 5.289308 0.337180 -2.506062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521016 4.240001 6.279423 0.000000 5 N 4.941990 3.367656 6.041170 2.975164 0.000000 6 N 2.557707 5.335698 8.665803 3.075257 4.854493 7 N 5.853862 4.486865 6.286129 2.841857 1.350139 8 N 7.008951 4.507977 5.881376 4.799392 2.183677 9 N 9.329282 12.819164 15.682557 9.469498 11.210141 10 C 3.787839 2.866299 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344131 2.384610 3.809194 12 C 3.544502 2.883049 6.362150 2.398002 1.444952 13 C 4.969818 2.361704 4.123946 2.411268 2.822974 14 C 3.954006 4.145843 6.360434 2.804772 4.993115 15 C 1.743645 4.156812 7.804547 2.977950 4.289308 16 C 5.209067 1.352301 3.580335 3.719598 3.281987 17 C 6.196672 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249309 9.920271 4.310739 5.660391 19 C 6.519255 2.334273 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585655 21 C 5.786137 3.395716 5.781105 4.212464 1.339089 22 C 1.710648 5.994119 10.104226 5.030569 5.789292 23 C 7.460994 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622809 11.064989 5.108614 6.659095 25 C 6.973068 4.994424 6.159760 4.057460 2.083800 26 C 4.693868 8.700605 12.364522 6.454511 7.742414 27 C 4.962486 8.054164 10.995981 4.859235 6.820573 28 C 6.064792 9.972725 13.458233 7.381082 8.792285 29 C 6.276920 9.412127 12.207085 6.029273 7.989434 30 C 6.749111 10.296814 13.390810 7.201970 8.906568 31 C 8.172086 11.684891 14.642995 8.430241 10.160545 32 H 2.789242 2.394173 6.058276 3.295625 4.033731 33 H 3.239422 3.871457 7.397465 2.523894 2.072549 34 H 3.183861 2.296484 6.430144 3.339230 2.055263 35 H 4.385288 4.978226 6.914443 2.507556 5.179714 36 H 4.821287 3.967526 5.428297 3.088413 5.112163 37 H 3.909517 4.672832 7.043265 3.829354 5.900394 38 H 5.132312 4.527157 6.305675 0.971603 2.522032 39 H 6.390084 4.478773 4.486769 2.328693 3.894477 40 H 6.937034 2.573825 2.602958 5.817468 4.982535 41 H 8.298029 5.180707 2.588763 4.749504 5.410791 42 H 5.647616 2.985714 5.846980 4.863291 2.123937 43 H 2.442976 6.797371 11.061088 6.059883 6.584581 44 H 7.926626 5.987978 6.569433 4.656255 3.121360 45 H 4.423415 8.665474 12.603999 6.932151 7.926180 46 H 4.890308 7.443402 10.076168 3.965940 6.212883 47 H 6.762501 10.822969 14.448036 8.406525 9.669266 48 H 7.097242 9.893083 12.322228 6.207944 8.342643 6 7 8 9 10 6 N 0.000000 7 N 5.200523 0.000000 8 N 7.024460 2.251677 0.000000 9 N 7.588681 10.913527 13.000227 0.000000 10 C 3.204393 2.955727 4.401673 10.338421 0.000000 11 C 2.479284 4.452843 5.824577 10.008103 1.553577 12 C 3.573758 2.420058 3.593955 10.422368 1.543450 13 C 4.634997 3.282234 4.147045 11.755455 1.526406 14 C 2.980261 5.376713 6.881274 10.009912 2.539114 15 C 1.294938 4.924034 6.454816 8.844518 2.525885 16 C 5.503991 4.074001 4.243757 12.872212 2.558086 17 C 5.433458 3.601771 4.519707 12.109162 2.540345 18 C 1.375662 6.061294 7.812473 6.845121 4.388410 19 C 6.825722 4.960788 4.704365 14.155454 3.846243 20 C 6.768289 4.568906 4.955898 13.453460 3.829487 21 C 6.079068 2.197296 1.320751 12.471195 3.520472 22 C 2.309125 6.451316 7.900420 7.753214 4.739070 23 C 7.344572 5.142726 5.022155 14.393491 4.310438 24 C 2.447949 6.832008 8.743912 5.378830 5.502991 25 C 6.506007 1.320352 1.352013 12.062841 4.057657 26 C 3.733925 7.965304 9.784212 4.820108 6.772923 27 C 2.819333 6.733021 8.827960 4.820967 5.587034 28 C 4.864438 8.861763 10.769280 3.501763 7.875883 29 C 4.200723 7.768234 9.905255 3.502154 6.878335 30 C 5.055083 8.777146 10.828745 2.586319 7.925806 31 C 6.447670 9.929257 12.006334 1.159471 9.245187 32 H 3.318539 4.917752 5.905711 10.904195 2.133013 33 H 3.012031 2.714606 4.196468 9.453166 2.150164 34 H 3.972534 3.295220 3.911233 11.024288 2.194050 35 H 2.725800 5.315888 7.083619 9.203226 2.808861 36 H 4.012511 5.451398 6.766104 10.956129 2.750178 37 H 3.220063 6.383767 7.831212 10.051735 3.485351 38 H 3.786846 2.023474 4.124478 9.705894 1.926969 39 H 5.190630 3.551327 4.893904 11.390029 2.707254 40 H 7.567619 5.763470 5.185398 15.006601 4.704596 41 H 7.498336 5.177008 5.595961 13.842423 4.699245 42 H 6.382243 3.221592 2.148243 13.029345 3.914996 43 H 3.348409 7.280497 8.624427 7.723953 5.746924 44 H 7.236575 2.096538 2.144005 12.309850 4.891405 45 H 4.094351 8.309000 9.962455 5.620154 7.047052 46 H 2.437113 6.042837 8.196094 5.637912 4.827613 47 H 5.827900 9.779893 11.618976 3.482952 8.843861 48 H 4.827374 7.962327 10.164478 3.483764 7.219865 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874825 3.847591 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842443 4.483201 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659717 4.396501 5.859850 4.258653 2.213768 19 C 4.437188 4.369028 2.443129 4.853590 5.815357 20 C 4.711231 4.804663 2.431639 4.632967 6.125346 21 C 4.792986 2.523422 3.431654 5.994500 5.375211 22 C 3.902108 4.471726 6.136364 4.769362 2.429430 23 C 5.049563 5.067013 2.784050 5.158045 6.496365 24 C 4.918913 5.538003 6.991652 5.288688 3.573655 25 C 5.581910 3.463647 3.998928 6.491364 6.156186 26 C 6.147538 6.640079 8.275352 6.579044 4.716044 27 C 5.191280 5.842296 7.011893 5.292870 4.107536 28 C 7.333625 7.783390 9.376161 7.637266 5.959759 29 C 6.549446 7.112598 8.277400 6.556594 5.489250 30 C 7.510469 7.994315 9.381554 7.631577 6.287113 31 C 8.882114 9.323278 10.678993 8.929415 7.695620 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443793 4.167195 2.623850 34 H 2.715528 1.085537 2.893335 4.193912 3.012345 35 H 2.152612 4.158870 3.519312 1.086965 2.718532 36 H 2.163852 4.222288 2.680273 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727417 38 H 3.217453 2.426805 2.678851 3.754483 3.735697 39 H 3.715922 3.897555 2.124791 3.557361 4.884528 40 H 5.154606 5.039805 3.415750 5.645338 6.465166 41 H 5.586178 5.717900 3.413973 5.322750 6.973966 42 H 4.943874 2.859311 3.756696 6.230366 5.514557 43 H 4.933716 5.328009 7.129712 5.814386 3.485412 44 H 6.436312 4.443281 4.780872 7.211966 7.010660 45 H 6.334649 6.776646 8.535258 6.906673 4.843736 46 H 4.536221 5.281526 6.177539 4.507777 3.699360 47 H 8.271500 8.665060 10.352896 8.619758 6.853692 48 H 7.009061 7.573890 8.532509 6.864884 6.117855 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742949 0.000000 19 C 1.380302 2.780239 7.971562 0.000000 20 C 2.749196 1.388113 8.080577 2.420807 0.000000 21 C 3.408839 4.183400 6.832161 4.136886 4.805313 22 C 6.630134 7.218196 1.368531 7.983881 8.491538 23 C 2.357850 2.379938 8.594379 1.383318 1.382116 24 C 7.885403 7.713642 1.466522 9.228997 9.082045 25 C 4.524883 4.138694 7.343668 5.119429 4.769650 26 C 9.089185 9.062417 2.503048 10.450085 10.429771 27 C 8.086073 7.495262 2.473956 9.374102 8.860132 28 C 10.280433 10.050630 3.768628 11.631386 11.428048 29 C 9.401559 8.657381 3.750135 10.671005 10.009264 30 C 10.425292 9.874080 4.258832 11.736589 11.242190 31 C 11.767841 11.088258 5.685660 13.063101 12.444236 32 H 2.762132 3.828106 4.305726 3.979546 4.793993 33 H 4.117596 4.453681 3.625834 5.440117 5.704314 34 H 2.948124 4.201329 4.645735 4.234734 5.203381 35 H 4.561428 3.783864 4.042503 5.577365 4.943082 36 H 3.386640 2.934395 5.317676 4.161634 3.785819 37 H 4.563285 4.567144 4.301574 5.516600 5.516057 38 H 3.950531 2.846112 4.892410 4.996622 4.154613 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859063 8.636183 1.078875 3.402707 41 H 3.828666 2.159468 8.837178 3.391241 1.079588 42 H 3.350052 4.695226 7.061119 4.014584 5.210183 43 H 7.542368 8.249846 2.210084 8.887726 9.511552 44 H 5.392710 4.652205 8.082061 5.858652 5.164946 45 H 9.207317 9.450310 2.733278 10.574903 10.795526 46 H 7.330099 6.545218 2.659113 8.569857 7.894894 47 H 11.206156 11.074281 4.641329 12.567713 12.451904 48 H 9.742625 8.743301 4.614765 10.953813 10.057197 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761723 8.799862 0.000000 24 C 7.889489 2.532270 9.736534 0.000000 25 C 2.086654 7.655509 5.204230 8.115812 0.000000 26 C 8.910461 3.019376 11.032941 1.398951 9.210010 27 C 8.126234 3.764531 9.687872 1.398626 8.015419 28 C 9.991237 4.399002 12.128451 2.417414 10.087846 29 C 9.296212 4.943701 10.913579 2.418030 9.005839 30 C 10.170381 5.203060 12.078930 2.792511 9.998585 31 C 11.424551 6.606479 13.343493 4.219359 11.110335 32 H 4.767748 4.222082 4.827318 5.677456 5.908662 33 H 3.239189 3.779423 6.088763 4.654216 3.879715 34 H 2.642707 4.402553 5.188259 5.930538 4.126457 35 H 6.314921 4.844166 5.705697 4.822757 6.493035 36 H 5.973250 5.788576 4.299590 6.342470 6.424441 37 H 6.864150 4.693253 5.910819 5.330219 7.509999 38 H 3.744627 5.589156 5.043357 5.593841 3.222442 39 H 4.669763 7.182502 3.363348 7.317101 4.217484 40 H 4.587820 8.500841 2.156270 9.957259 5.816611 41 H 5.637113 9.353547 2.136792 9.739870 5.278689 42 H 1.077124 6.819322 4.894601 8.231669 3.143079 43 H 7.507769 1.076271 9.767086 2.938356 8.439193 44 H 3.127448 8.503150 5.729780 8.726109 1.077030 45 H 9.005050 2.721334 11.277826 2.156388 9.523261 46 H 7.544206 4.025672 8.785895 2.139168 7.330712 47 H 10.825764 5.057558 13.115261 3.397043 10.980278 48 H 9.665319 5.881905 11.063402 3.397907 9.161271 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116874 8.060035 7.491156 8.366734 33 H 5.700702 4.999802 6.808009 6.231070 7.041162 34 H 6.923220 6.443500 8.159200 7.755353 8.530999 35 H 6.172954 4.573621 7.098127 5.754582 6.922990 36 H 7.650972 6.267287 8.691241 7.496025 8.627389 37 H 6.514709 5.462731 7.588445 6.702733 7.674116 38 H 6.891058 5.291558 7.754817 6.369136 7.531005 39 H 8.694447 6.920947 9.574784 7.990957 9.265916 40 H 11.121557 10.208000 12.351324 11.532230 12.544056 41 H 11.112948 9.385126 12.036476 10.454494 11.740938 42 H 9.187482 8.623200 10.347437 9.848478 10.652728 43 H 2.910403 4.307465 4.243387 5.305602 5.282748 44 H 9.823163 8.485832 10.599464 9.368133 10.394044 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358904 3.320352 0.000000 34 H 9.900579 2.562850 1.772889 0.000000 35 H 8.158448 3.051447 4.241227 4.684681 0.000000 36 H 9.896346 2.503582 4.718170 4.514453 1.770872 37 H 8.971600 2.478921 4.893471 4.822195 1.768347 38 H 8.703027 4.021760 2.542100 3.481319 3.451790 39 H 10.411915 4.275012 4.487696 4.651918 3.447652 40 H 13.897040 4.515760 6.118435 4.701827 6.461002 41 H 12.878478 5.762686 6.552192 6.205037 5.489081 42 H 11.953056 4.685807 3.631679 2.541025 6.706768 43 H 6.615915 5.155743 4.595147 5.162650 5.902278 44 H 11.418232 6.842988 4.766717 5.174417 7.102111 45 H 4.570566 6.835336 5.862825 6.895543 6.658307 46 H 4.585395 5.543561 4.555981 5.982273 3.686180 47 H 2.667185 8.938089 7.672395 8.974661 8.124940 48 H 2.667297 8.013400 6.746951 8.315252 5.951601 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055459 4.604981 2.384976 0.000000 40 H 4.984576 6.186028 5.968015 4.938624 0.000000 41 H 4.434150 6.199485 4.709921 2.494029 4.285751 42 H 6.207917 6.989131 4.556781 5.337877 4.230123 43 H 6.830524 5.666490 6.564187 8.234044 9.338799 44 H 7.101548 8.264565 3.739654 4.574158 6.584473 45 H 7.985980 6.764666 7.383936 9.193951 11.159249 46 H 5.410268 4.810036 4.430501 5.916664 9.453726 47 H 9.686102 8.518091 8.764769 10.624368 13.251027 48 H 7.716491 7.080995 6.490588 7.973135 11.870848 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392408 7.465847 0.000000 44 H 5.474074 4.155701 9.290458 0.000000 45 H 11.551916 9.162503 2.247674 10.213699 0.000000 46 H 8.373032 8.100822 4.775000 7.773695 4.281633 47 H 13.082140 11.137063 4.691927 11.499574 2.448973 48 H 10.396465 10.303121 6.323590 9.414884 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899112 0.0621047 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7662372441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7264177464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2018 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3647 2937. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000003215 -0.000002101 2 9 0.000000281 -0.000003416 -0.000000994 3 9 0.000000172 -0.000000140 -0.000000567 4 8 -0.000000164 0.000001232 0.000000577 5 7 -0.000000621 -0.000001851 0.000003179 6 7 0.000000334 0.000000231 -0.000001434 7 7 -0.000000937 -0.000000290 0.000003999 8 7 -0.000000947 -0.000002233 0.000005133 9 7 -0.000000455 0.000005190 0.000000454 10 6 0.000000239 -0.000000335 -0.000000052 11 6 0.000000399 -0.000000473 -0.000001728 12 6 -0.000000169 -0.000001694 0.000001437 13 6 -0.000000048 -0.000000303 -0.000000265 14 6 0.000000695 0.000000928 -0.000003280 15 6 0.000000552 -0.000001096 -0.000001698 16 6 0.000000075 -0.000001962 -0.000000329 17 6 -0.000000032 0.000001369 0.000000179 18 6 0.000000092 -0.000000633 -0.000001385 19 6 0.000000538 -0.000001803 -0.000000645 20 6 -0.000000194 0.000001403 -0.000000038 21 6 -0.000000563 -0.000003159 0.000003621 22 6 0.000000618 -0.000002558 -0.000001573 23 6 0.000000086 -0.000000157 -0.000000658 24 6 0.000000306 0.000000599 -0.000000900 25 6 -0.000001446 -0.000000379 0.000005219 26 6 0.000000298 -0.000000092 -0.000000926 27 6 -0.000000007 0.000002484 -0.000000807 28 6 0.000000071 0.000001037 -0.000000403 29 6 -0.000000338 0.000003581 -0.000000180 30 6 -0.000000176 0.000003036 -0.000000323 31 6 -0.000000133 0.000003927 0.000000232 32 1 0.000000749 -0.000001921 -0.000002485 33 1 -0.000000290 -0.000001653 0.000001812 34 1 -0.000000007 -0.000003319 0.000000630 35 1 0.000000485 0.000002222 -0.000002648 36 1 0.000000692 0.000001347 -0.000003247 37 1 0.000000981 0.000000750 -0.000004506 38 1 -0.000000624 0.000001417 0.000001925 39 1 -0.000000240 0.000002626 0.000000440 40 1 0.000000405 -0.000003114 -0.000001097 41 1 -0.000000196 0.000002714 0.000000152 42 1 -0.000000443 -0.000004333 0.000003023 43 1 0.000000619 -0.000003398 -0.000001684 44 1 -0.000001437 0.000000375 0.000006260 45 1 0.000000397 -0.000001494 -0.000001346 46 1 -0.000000009 0.000002957 -0.000000462 47 1 0.000000134 0.000000549 -0.000000644 48 1 -0.000000340 0.000005046 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001869 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 0.000000072 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 20 119 DE= -3.59D-11 DEPred=-2.83D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.54187143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Quartic linear search produced a step of -0.19059. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 -0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 0.00000 -0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89049 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95411 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 -0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07521 0.00000 -0.00000 0.00000 -0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 -0.00000 0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 0.00000 0.00000 -0.00000 0.00000 3.13731 D5 -2.88622 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 -0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.836701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568453 2.601303 2 9 0 -3.556837 -0.948621 1.732524 3 9 0 -6.924168 -0.956232 -1.508438 4 8 0 -0.782458 0.317856 -1.213063 5 7 0 -2.185509 1.986129 0.811764 6 7 0 1.563809 -1.043264 0.235934 7 7 0 -1.977158 2.728111 -0.296807 8 7 0 -3.799976 3.456474 0.806312 9 7 0 8.661241 0.770490 -1.745186 10 6 0 -1.503145 -0.183681 -0.114878 11 6 0 -0.863791 -1.545510 0.272742 12 6 0 -1.377436 0.813514 1.056462 13 6 0 -2.968396 -0.395096 -0.486709 14 6 0 -0.773887 -2.473148 -0.935624 15 6 0 0.492089 -1.363915 0.888209 16 6 0 -3.929419 -0.769886 0.444908 17 6 0 -3.407399 -0.218026 -1.795945 18 6 0 2.656644 -0.934458 1.064377 19 6 0 -5.260752 -0.964998 0.137146 20 6 0 -4.734530 -0.403553 -2.158106 21 6 0 -3.281054 2.423676 1.445400 22 6 0 2.397081 -1.182592 2.384958 23 6 0 -5.637961 -0.774183 -1.180000 24 6 0 3.953438 -0.572926 0.482735 25 6 0 -2.970366 3.596937 -0.251967 26 6 0 5.120806 -0.537422 1.252835 27 6 0 4.031224 -0.254615 -0.876964 28 6 0 6.331906 -0.191563 0.686068 29 6 0 5.237720 0.091903 -1.455175 30 6 0 6.396806 0.125708 -0.674842 31 6 0 7.646036 0.481607 -1.265313 32 1 0 -1.518439 -1.986326 1.025289 33 1 0 -0.334410 1.113622 1.139822 34 1 0 -1.701167 0.378222 1.996733 35 1 0 -0.098829 -2.050063 -1.675076 36 1 0 -1.754767 -2.608272 -1.388268 37 1 0 -0.394646 -3.447289 -0.632337 38 1 0 -1.022489 1.255009 -1.303302 39 1 0 -2.679146 0.066366 -2.540516 40 1 0 -5.972094 -1.251199 0.896128 41 1 0 -5.068063 -0.265315 -3.175532 42 1 0 -3.649181 1.970924 2.350770 43 1 0 3.071653 -1.160824 3.223312 44 1 0 -3.091750 4.355833 -1.006511 45 1 0 5.088281 -0.786976 2.303813 46 1 0 3.129375 -0.282456 -1.469850 47 1 0 7.228773 -0.167853 1.287719 48 1 0 5.289317 0.337150 -2.506071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521009 4.240003 6.279422 0.000000 5 N 4.941980 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665804 3.075257 4.854502 7 N 5.853852 4.486862 6.286123 2.841859 1.350139 8 N 7.008940 4.507976 5.881379 4.799397 2.183677 9 N 9.329282 12.819175 15.682557 9.469504 11.210164 10 C 3.787834 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384610 3.809194 12 C 3.544492 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145842 6.360433 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289309 16 C 5.209069 1.352301 3.580335 3.719599 3.281985 17 C 6.196670 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249317 9.920272 4.310736 5.660396 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585653 21 C 5.786126 3.395716 5.781108 4.212467 1.339089 22 C 1.710648 5.994126 10.104229 5.030563 5.789288 23 C 7.460996 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064990 5.108614 6.659106 25 C 6.973057 4.994422 6.159757 4.057464 2.083800 26 C 4.693867 8.700614 12.364523 6.454509 7.742422 27 C 4.962486 8.054175 10.995982 4.859241 6.820594 28 C 6.064792 9.972735 13.458234 7.381082 8.792298 29 C 6.276921 9.412139 12.207086 6.029281 7.989458 30 C 6.749111 10.296825 13.390811 7.201974 8.906587 31 C 8.172086 11.684903 14.642996 8.430247 10.160567 32 H 2.789244 2.394176 6.058281 3.295624 4.033730 33 H 3.239407 3.871457 7.397465 2.523897 2.072549 34 H 3.183854 2.296483 6.430142 3.339230 2.055263 35 H 4.385291 4.978226 6.914440 2.507558 5.179716 36 H 4.821290 3.967523 5.428295 3.088415 5.112162 37 H 3.909525 4.672832 7.043264 3.829355 5.900394 38 H 5.132305 4.527157 6.305671 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937040 2.573825 2.602958 5.817468 4.982533 41 H 8.298029 5.180707 2.588763 4.749503 5.410790 42 H 5.647606 2.985716 5.846988 4.863295 2.123936 43 H 2.442976 6.797379 11.061091 6.059875 6.584575 44 H 7.926615 5.987976 6.569428 4.656259 3.121360 45 H 4.423413 8.665481 12.604000 6.932146 7.926181 46 H 4.890309 7.443414 10.076170 3.965950 6.212909 47 H 6.762501 10.822978 14.448037 8.406524 9.669275 48 H 7.097243 9.893096 12.322229 6.207954 8.342673 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588681 10.913552 13.000253 0.000000 10 C 3.204396 2.955727 4.401676 10.338428 0.000000 11 C 2.479283 4.452843 5.824579 10.008103 1.553577 12 C 3.573767 2.420059 3.593955 10.422386 1.543450 13 C 4.634999 3.282231 4.147050 11.755459 1.526406 14 C 2.980258 5.376714 6.881277 10.009906 2.539114 15 C 1.294938 4.924035 6.454818 8.844518 2.525885 16 C 5.503995 4.073997 4.243759 12.872218 2.558087 17 C 5.433457 3.601767 4.519713 12.109163 2.540344 18 C 1.375662 6.061300 7.812478 6.845121 4.388411 19 C 6.825725 4.960782 4.704366 14.155458 3.846244 20 C 6.768288 4.568901 4.955903 13.453460 3.829487 21 C 6.079077 2.197296 1.320752 12.471218 3.520474 22 C 2.309125 6.451312 7.900415 7.753214 4.739067 23 C 7.344573 5.142720 5.022159 14.393493 4.310438 24 C 2.447950 6.832020 8.743923 5.378830 5.502995 25 C 6.506017 1.320352 1.352013 12.062869 4.057659 26 C 3.733925 7.965312 9.784219 4.820108 6.772924 27 C 2.819334 6.733045 8.827983 4.820966 5.587042 28 C 4.864438 8.861776 10.769292 3.501764 7.875887 29 C 4.200723 7.768261 9.905282 3.502154 6.878343 30 C 5.055083 8.777168 10.828766 2.586319 7.925812 31 C 6.447671 9.929282 12.006359 1.159471 9.245194 32 H 3.318539 4.917751 5.905712 10.904195 2.133013 33 H 3.012043 2.714609 4.196467 9.453187 2.150165 34 H 3.972544 3.295220 3.911232 11.024307 2.194048 35 H 2.725797 5.315891 7.083624 9.203221 2.808862 36 H 4.012509 5.451397 6.766107 10.956124 2.750177 37 H 3.220058 6.383768 7.831215 10.051726 3.485351 38 H 3.786851 2.023477 4.124483 9.705908 1.926969 39 H 5.190628 3.551325 4.893910 11.390028 2.707253 40 H 7.567623 5.763464 5.185398 15.006607 4.704597 41 H 7.498335 5.177003 5.595967 13.842419 4.699245 42 H 6.382251 3.221592 2.148243 13.029367 3.914999 43 H 3.348409 7.280490 8.624419 7.723953 5.746920 44 H 7.236584 2.096538 2.144005 12.309880 4.891407 45 H 4.094351 8.309000 9.962454 5.620155 7.047051 46 H 2.437114 6.042866 8.196122 5.637912 4.827623 47 H 5.827900 9.779903 11.618985 3.482953 8.843863 48 H 4.827375 7.962362 10.164512 3.483763 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842441 4.483204 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659717 4.396506 5.859851 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804663 2.431639 4.632967 6.125347 21 C 4.792987 2.523421 3.431658 5.994502 5.375213 22 C 3.902108 4.471724 6.136364 4.769364 2.429430 23 C 5.049565 5.067013 2.784050 5.158044 6.496367 24 C 4.918914 5.538014 6.991655 5.288685 3.573655 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147538 6.640086 8.275353 6.579042 4.716044 27 C 5.191281 5.842314 7.011898 5.292865 4.107537 28 C 7.333625 7.783400 9.376164 7.637264 5.959759 29 C 6.549447 7.112618 8.277406 6.556588 5.489251 30 C 7.510469 7.994331 9.381558 7.631572 6.287113 31 C 8.882115 9.323296 10.678998 8.929411 7.695620 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012347 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222287 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735696 39 H 3.715922 3.897554 2.124791 3.557361 4.884525 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586179 5.717900 3.413973 5.322749 6.973966 42 H 4.943875 2.859310 3.756701 6.230368 5.514558 43 H 4.933716 5.328005 7.129711 5.814389 3.485412 44 H 6.436314 4.443281 4.780872 7.211969 7.010662 45 H 6.334649 6.776647 8.535258 6.906673 4.843735 46 H 4.536222 5.281548 6.177546 4.507770 3.699361 47 H 8.271500 8.665068 10.352898 8.619757 6.853692 48 H 7.009062 7.573913 8.532517 6.864876 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742947 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183404 6.832166 4.136889 4.805317 22 C 6.630137 7.218194 1.368531 7.983885 8.491537 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885409 7.713641 1.466523 9.229001 9.082044 25 C 4.524882 4.138696 7.343673 5.119426 4.769650 26 C 9.089190 9.062415 2.503048 10.450088 10.429770 27 C 8.086080 7.495263 2.473957 9.374107 8.860132 28 C 10.280438 10.050629 3.768628 11.631390 11.428047 29 C 9.401566 8.657383 3.750135 10.671010 10.009264 30 C 10.425299 9.874080 4.258832 11.736594 11.242190 31 C 11.767848 11.088259 5.685660 13.063106 12.444236 32 H 2.762136 3.828109 4.305726 3.979550 4.793997 33 H 4.117597 4.453681 3.625841 5.440117 5.704315 34 H 2.948122 4.201326 4.645743 4.234732 5.203378 35 H 4.561426 3.783862 4.042501 5.577362 4.943080 36 H 3.386637 2.934394 5.317675 4.161631 3.785819 37 H 4.563284 4.567144 4.301573 5.516599 5.516057 38 H 3.950530 2.846107 4.892411 4.996619 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695232 7.061124 4.014590 5.210191 43 H 7.542372 8.249844 2.210084 8.887730 9.511551 44 H 5.392708 4.652206 8.082066 5.858648 5.164944 45 H 9.207320 9.450307 2.733278 10.574906 10.795524 46 H 7.330107 6.545221 2.659114 8.569862 7.894895 47 H 11.206161 11.074279 4.641329 12.567717 12.451903 48 H 9.742634 8.743305 4.614765 10.953819 10.057198 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761726 8.799864 0.000000 24 C 7.889501 2.532270 9.736535 0.000000 25 C 2.086654 7.655504 5.204228 8.115824 0.000000 26 C 8.910468 3.019375 11.032942 1.398951 9.210018 27 C 8.126255 3.764532 9.687874 1.398626 8.015443 28 C 9.991248 4.399001 12.128452 2.417414 10.087859 29 C 9.296236 4.943701 10.913582 2.418030 9.005868 30 C 10.170400 5.203059 12.078932 2.792511 9.998608 31 C 11.424574 6.606479 13.343495 4.219359 11.110362 32 H 4.767748 4.222083 4.827323 5.677456 5.908663 33 H 3.239187 3.779418 6.088763 4.654229 3.879716 34 H 2.642705 4.402555 5.188257 5.930551 4.126456 35 H 6.314925 4.844166 5.705695 4.822754 6.493040 36 H 5.973251 5.788578 4.299587 6.342467 6.424443 37 H 6.864151 4.693257 5.910819 5.330215 7.510002 38 H 3.744631 5.589151 5.043352 5.593846 3.222446 39 H 4.669768 7.182497 3.363348 7.317097 4.217487 40 H 4.587822 8.500847 2.156269 9.957265 5.816607 41 H 5.637117 9.353545 2.136792 9.739868 5.278688 42 H 1.077124 6.819319 4.894608 8.231679 3.143079 43 H 7.507762 1.076271 9.767088 2.938355 8.439185 44 H 3.127449 8.503145 5.729777 8.726121 1.077030 45 H 9.005050 2.721333 11.277826 2.156388 9.523261 46 H 7.544232 4.025672 8.785897 2.139168 7.330742 47 H 10.825772 5.057557 13.115263 3.397043 10.980288 48 H 9.665349 5.881905 11.063405 3.397907 9.161308 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060034 7.491156 8.366734 33 H 5.700711 4.999825 6.808022 6.231096 7.041182 34 H 6.923229 6.443517 8.159212 7.755372 8.531016 35 H 6.172952 4.573615 7.098125 5.754575 6.922985 36 H 7.650971 6.267282 8.691238 7.496019 8.627385 37 H 6.514708 5.462722 7.588442 6.702723 7.674108 38 H 6.891061 5.291572 7.754823 6.369152 7.531016 39 H 8.694442 6.920946 9.574781 7.990957 9.265914 40 H 11.121562 10.208006 12.351330 11.532237 12.544062 41 H 11.112944 9.385123 12.036473 10.454492 11.740935 42 H 9.187488 8.623219 10.347447 9.848500 10.652746 43 H 2.910402 4.307465 4.243385 5.305601 5.282747 44 H 9.823170 8.485857 10.599477 9.368163 10.394068 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358925 3.320349 0.000000 34 H 9.900598 2.562846 1.772888 0.000000 35 H 8.158443 3.051447 4.241233 4.684681 0.000000 36 H 9.896341 2.503582 4.718172 4.514448 1.770872 37 H 8.971591 2.478920 4.893473 4.822192 1.768347 38 H 8.703040 4.021760 2.542105 3.481320 3.451791 39 H 10.411914 4.275014 4.487697 4.651916 3.447650 40 H 13.897046 4.515765 6.118435 4.701825 6.460999 41 H 12.878476 5.762691 6.552192 6.205034 5.489078 42 H 11.953077 4.685807 3.631676 2.541024 6.706771 43 H 6.615914 5.155744 4.595138 5.162651 5.902280 44 H 11.418260 6.842989 4.766718 5.174416 7.102117 45 H 4.570566 6.835335 5.862825 6.895548 6.658307 46 H 4.585395 5.543561 4.556010 5.982293 3.686171 47 H 2.667185 8.938089 7.672404 8.974672 8.124938 48 H 2.667297 8.013401 6.746981 8.315275 5.951593 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055460 4.604981 2.384971 0.000000 40 H 4.984571 6.186027 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207918 6.989131 4.556785 5.337882 4.230128 43 H 6.830527 5.666496 6.564181 8.234038 9.338806 44 H 7.101550 8.264568 3.739657 4.574160 6.584468 45 H 7.985980 6.764668 7.383934 9.193946 11.159255 46 H 5.410261 4.810023 4.430520 5.916665 9.453732 47 H 9.686101 8.518089 8.764773 10.624364 13.251033 48 H 7.716484 7.080982 6.490609 7.973137 11.870854 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392406 7.465841 0.000000 44 H 5.474072 4.155701 9.290449 0.000000 45 H 11.551912 9.162503 2.247672 10.213699 0.000000 46 H 8.373030 8.100845 4.775000 7.773725 4.281633 47 H 13.082136 11.137070 4.691925 11.499584 2.448973 48 H 10.396464 10.303148 6.323590 9.414923 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7658024462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7259829531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003264 -0.000002063 2 9 0.000000395 -0.000003466 -0.000000879 3 9 0.000000139 -0.000000146 -0.000000600 4 8 -0.000000234 0.000001394 0.000000631 5 7 -0.000000497 -0.000001789 0.000002887 6 7 0.000000385 0.000000233 -0.000001418 7 7 -0.000001009 -0.000000255 0.000004029 8 7 -0.000001122 -0.000002197 0.000005033 9 7 -0.000000448 0.000005102 0.000000507 10 6 0.000000057 -0.000000330 0.000000014 11 6 0.000000453 -0.000000596 -0.000001883 12 6 -0.000000222 -0.000001807 0.000001375 13 6 0.000000050 -0.000000294 -0.000000217 14 6 0.000000664 0.000001010 -0.000003171 15 6 0.000000442 -0.000001047 -0.000001704 16 6 0.000000245 -0.000001865 -0.000000548 17 6 -0.000000089 0.000001358 0.000000140 18 6 0.000000329 -0.000000562 -0.000001321 19 6 0.000000291 -0.000001837 -0.000000749 20 6 -0.000000093 0.000001420 -0.000000029 21 6 -0.000000615 -0.000003056 0.000003739 22 6 0.000000571 -0.000002578 -0.000001712 23 6 0.000000134 -0.000000164 -0.000000516 24 6 0.000000195 0.000000556 -0.000000940 25 6 -0.000001120 -0.000000618 0.000005270 26 6 0.000000173 -0.000000044 -0.000001020 27 6 -0.000000027 0.000002371 -0.000000501 28 6 0.000000067 0.000001014 -0.000000530 29 6 -0.000000276 0.000003636 -0.000000202 30 6 -0.000000177 0.000002926 -0.000000159 31 6 -0.000000102 0.000004139 0.000000101 32 1 0.000000693 -0.000001907 -0.000002434 33 1 -0.000000304 -0.000001656 0.000001696 34 1 0.000000003 -0.000003273 0.000000773 35 1 0.000000491 0.000002240 -0.000002647 36 1 0.000000682 0.000001332 -0.000003264 37 1 0.000001001 0.000000728 -0.000004505 38 1 -0.000000527 0.000001429 0.000001917 39 1 -0.000000266 0.000002584 0.000000441 40 1 0.000000424 -0.000003102 -0.000001084 41 1 -0.000000194 0.000002701 0.000000180 42 1 -0.000000493 -0.000004363 0.000003142 43 1 0.000000588 -0.000003421 -0.000001695 44 1 -0.000001489 0.000000386 0.000006281 45 1 0.000000407 -0.000001522 -0.000001346 46 1 -0.000000053 0.000002994 -0.000000497 47 1 0.000000143 0.000000526 -0.000000673 48 1 -0.000000324 0.000005079 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000029 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= -5.91D-12 DEPred=-8.84D-12 R= 6.69D-01 Trust test= 6.69D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.07006575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. 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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.319887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568474 2.601297 2 9 0 -3.556833 -0.948614 1.732528 3 9 0 -6.924174 -0.956226 -1.508423 4 8 0 -0.782461 0.317850 -1.213071 5 7 0 -2.185501 1.986130 0.811757 6 7 0 1.563807 -1.043263 0.235932 7 7 0 -1.977153 2.728108 -0.296817 8 7 0 -3.799963 3.456479 0.806309 9 7 0 8.661238 0.770512 -1.745174 10 6 0 -1.503144 -0.183683 -0.114883 11 6 0 -0.863793 -1.545513 0.272738 12 6 0 -1.377430 0.813514 1.056455 13 6 0 -2.968398 -0.395097 -0.486708 14 6 0 -0.773890 -2.473152 -0.935628 15 6 0 0.492087 -1.363921 0.888205 16 6 0 -3.929419 -0.769881 0.444913 17 6 0 -3.407404 -0.218030 -1.795944 18 6 0 2.656642 -0.934465 1.064376 19 6 0 -5.260753 -0.964991 0.137155 20 6 0 -4.734537 -0.403556 -2.158100 21 6 0 -3.281041 2.423682 1.445398 22 6 0 2.397080 -1.182612 2.384954 23 6 0 -5.637965 -0.774179 -1.179990 24 6 0 3.953436 -0.572927 0.482736 25 6 0 -2.970358 3.596936 -0.251975 26 6 0 5.120803 -0.537418 1.252839 27 6 0 4.031223 -0.254616 -0.876963 28 6 0 6.331901 -0.191554 0.686075 29 6 0 5.237719 0.091908 -1.455170 30 6 0 6.396803 0.125719 -0.674836 31 6 0 7.646033 0.481623 -1.265304 32 1 0 -1.518441 -1.986328 1.025285 33 1 0 -0.334403 1.113618 1.139812 34 1 0 -1.701159 0.378224 1.996728 35 1 0 -0.098829 -2.050069 -1.675079 36 1 0 -1.754770 -2.608272 -1.388273 37 1 0 -0.394653 -3.447293 -0.632341 38 1 0 -1.022490 1.255003 -1.303311 39 1 0 -2.679153 0.066357 -2.540518 40 1 0 -5.972093 -1.251188 0.896140 41 1 0 -5.068072 -0.265320 -3.175526 42 1 0 -3.649165 1.970934 2.350770 43 1 0 3.071653 -1.160854 3.223307 44 1 0 -3.091744 4.355830 -1.006521 45 1 0 5.088276 -0.786972 2.303817 46 1 0 3.129376 -0.282460 -1.469850 47 1 0 7.228768 -0.167840 1.287727 48 1 0 5.289317 0.337157 -2.506067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521017 4.240003 6.279422 0.000000 5 N 4.941991 3.367654 6.041169 2.975165 0.000000 6 N 2.557707 5.335702 8.665804 3.075258 4.854494 7 N 5.853865 4.486860 6.286121 2.841857 1.350139 8 N 7.008950 4.507975 5.881382 4.799397 2.183677 9 N 9.329282 12.819168 15.682561 9.469503 11.210146 10 C 3.787839 2.866301 5.650340 1.406036 2.456087 11 C 2.830143 3.120856 6.344132 2.384610 3.809193 12 C 3.544503 2.883048 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954005 4.145847 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804548 2.977950 4.289308 16 C 5.209068 1.352301 3.580335 3.719599 3.281985 17 C 6.196671 3.606410 3.604895 2.741758 3.626496 18 C 2.533756 6.249312 9.920272 4.310741 5.660392 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585655 21 C 5.786136 3.395716 5.781112 4.212468 1.339089 22 C 1.710648 5.994122 10.104227 5.030571 5.789294 23 C 7.460994 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622812 11.064991 5.108617 6.659097 25 C 6.973069 4.994420 6.159757 4.057463 2.083801 26 C 4.693867 8.700606 12.364523 6.454511 7.742410 27 C 4.962486 8.054171 10.995986 4.859242 6.820584 28 C 6.064791 9.972727 13.458234 7.381083 8.792283 29 C 6.276921 9.412134 12.207091 6.029281 7.989445 30 C 6.749111 10.296818 13.390814 7.201975 8.906572 31 C 8.172086 11.684896 14.643000 8.430246 10.160550 32 H 2.789241 2.394177 6.058277 3.295624 4.033731 33 H 3.239421 3.871456 7.397465 2.523898 2.072550 34 H 3.183862 2.296481 6.430141 3.339230 2.055263 35 H 4.385286 4.978231 6.914448 2.507557 5.179716 36 H 4.821286 3.967530 5.428299 3.088409 5.112161 37 H 3.909517 4.672835 7.043265 3.829354 5.900394 38 H 5.132316 4.527156 6.305670 0.971603 2.522034 39 H 6.390083 4.478773 4.486769 2.328692 3.894479 40 H 6.937036 2.573825 2.602957 5.817468 4.982533 41 H 8.298029 5.180707 2.588764 4.749503 5.410792 42 H 5.647613 2.985717 5.846993 4.863296 2.123937 43 H 2.442976 6.797374 11.061090 6.059885 6.584585 44 H 7.926628 5.987973 6.569427 4.656258 3.121360 45 H 4.423413 8.665472 12.603998 6.932148 7.926170 46 H 4.890310 7.443412 10.076175 3.965952 6.212902 47 H 6.762500 10.822968 14.448037 8.406525 9.669260 48 H 7.097243 9.893092 12.322235 6.207954 8.342660 6 7 8 9 10 6 N 0.000000 7 N 5.200525 0.000000 8 N 7.024461 2.251677 0.000000 9 N 7.588682 10.913537 13.000232 0.000000 10 C 3.204394 2.955725 4.401677 10.338424 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573759 2.420059 3.593955 10.422371 1.543451 13 C 4.634998 3.282230 4.147051 11.755458 1.526407 14 C 2.980262 5.376711 6.881278 10.009913 2.539114 15 C 1.294938 4.924035 6.454817 8.844519 2.525885 16 C 5.503993 4.073995 4.243759 12.872216 2.558087 17 C 5.433458 3.601767 4.519717 12.109167 2.540344 18 C 1.375662 6.061299 7.812474 6.845121 4.388411 19 C 6.825724 4.960780 4.704367 14.155457 3.846244 20 C 6.768290 4.568901 4.955907 13.453465 3.829488 21 C 6.079068 2.197296 1.320752 12.471197 3.520475 22 C 2.309125 6.451321 7.900420 7.753214 4.739071 23 C 7.344573 5.142719 5.022162 14.393495 4.310439 24 C 2.447949 6.832015 8.743913 5.378830 5.502993 25 C 6.506010 1.320352 1.352012 12.062850 4.057659 26 C 3.733925 7.965304 9.784205 4.820108 6.772921 27 C 2.819334 6.733038 8.827973 4.820966 5.587040 28 C 4.864439 8.861765 10.769275 3.501764 7.875883 29 C 4.200723 7.768251 9.905268 3.502154 6.878340 30 C 5.055083 8.777156 10.828749 2.586319 7.925809 31 C 6.447671 9.929268 12.006339 1.159471 9.245190 32 H 3.318539 4.917751 5.905713 10.904196 2.133013 33 H 3.012032 2.714610 4.196467 9.453170 2.150165 34 H 3.972535 3.295220 3.911232 11.024291 2.194048 35 H 2.725799 5.315889 7.083626 9.203226 2.808862 36 H 4.012511 5.451393 6.766108 10.956129 2.750176 37 H 3.220066 6.383766 7.831215 10.051738 3.485350 38 H 3.786849 2.023475 4.124482 9.705903 1.926969 39 H 5.190630 3.551326 4.893914 11.390034 2.707253 40 H 7.567621 5.763462 5.185398 15.006605 4.704598 41 H 7.498337 5.177003 5.595972 13.842427 4.699245 42 H 6.382241 3.221592 2.148243 13.029344 3.915000 43 H 3.348409 7.280504 8.624428 7.723953 5.746925 44 H 7.236578 2.096538 2.144005 12.309862 4.891406 45 H 4.094352 8.308993 9.962440 5.620155 7.047048 46 H 2.437113 6.042861 8.196116 5.637912 4.827622 47 H 5.827900 9.779891 11.618966 3.482953 8.843860 48 H 4.827374 7.962350 10.164498 3.483763 7.219873 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842445 4.483203 17 C 3.537176 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396502 5.859851 4.258653 2.213767 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711231 4.804663 2.431639 4.632967 6.125347 21 C 4.792987 2.523421 3.431660 5.994503 5.375211 22 C 3.902108 4.471728 6.136365 4.769362 2.429429 23 C 5.049564 5.067013 2.784050 5.158047 6.496366 24 C 4.918914 5.538005 6.991654 5.288688 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156187 26 C 6.147539 6.640076 8.275351 6.579046 4.716044 27 C 5.191281 5.842305 7.011899 5.292868 4.107537 28 C 7.333626 7.783388 9.376162 7.637269 5.959759 29 C 6.549447 7.112607 8.277406 6.556592 5.489250 30 C 7.510470 7.994318 9.381558 7.631577 6.287113 31 C 8.882116 9.323282 10.678997 8.929416 7.695620 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443794 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715920 3.897556 2.124791 3.557359 4.884527 40 H 5.154609 5.039804 3.415750 5.645342 6.465168 41 H 5.586178 5.717901 3.413973 5.322749 6.973966 42 H 4.943877 2.859310 3.756705 6.230371 5.514556 43 H 4.933716 5.328012 7.129713 5.814385 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334649 6.776637 8.535255 6.906677 4.843736 46 H 4.536222 5.281541 6.177548 4.507772 3.699361 47 H 8.271500 8.665055 10.352896 8.619762 6.853692 48 H 7.009063 7.573902 8.532518 6.864881 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742949 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408843 4.183408 6.832160 4.136891 4.805322 22 C 6.630136 7.218197 1.368531 7.983882 8.491539 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885406 7.713644 1.466523 9.228999 9.082047 25 C 4.524881 4.138697 7.343672 5.119425 4.769651 26 C 9.089185 9.062416 2.503048 10.450085 10.429771 27 C 8.086079 7.495268 2.473957 9.374107 8.860137 28 C 10.280434 10.050631 3.768628 11.631387 11.428050 29 C 9.401565 8.657387 3.750135 10.671010 10.009270 30 C 10.425296 9.874083 4.258832 11.736592 11.242194 31 C 11.767846 11.088262 5.685660 13.063105 12.444241 32 H 2.762134 3.828105 4.305725 3.979548 4.793993 33 H 4.117596 4.453682 3.625836 5.440117 5.704316 34 H 2.948121 4.201326 4.645736 4.234731 5.203378 35 H 4.561432 3.783866 4.042500 5.577369 4.943086 36 H 3.386643 2.934391 5.317676 4.161637 3.785818 37 H 4.563286 4.567142 4.301576 5.516601 5.516056 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350060 4.695237 7.061116 4.014594 5.210196 43 H 7.542370 8.249847 2.210084 8.887727 9.511553 44 H 5.392706 4.652206 8.082065 5.858646 5.164945 45 H 9.207314 9.450307 2.733278 10.574900 10.795525 46 H 7.330108 6.545226 2.659114 8.569865 7.894902 47 H 11.206155 11.074281 4.641329 12.567713 12.451905 48 H 9.742633 8.743310 4.614765 10.953821 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761730 8.799864 0.000000 24 C 7.889489 2.532270 9.736536 0.000000 25 C 2.086654 7.655513 5.204228 8.115818 0.000000 26 C 8.910453 3.019375 11.032941 1.398951 9.210007 27 C 8.126244 3.764532 9.687877 1.398626 8.015436 28 C 9.991231 4.399000 12.128452 2.417414 10.087846 29 C 9.296222 4.943702 10.913585 2.418030 9.005856 30 C 10.170383 5.203059 12.078934 2.792511 9.998594 31 C 11.424554 6.606479 13.343497 4.219359 11.110346 32 H 4.767750 4.222081 4.827320 5.677456 5.908663 33 H 3.239186 3.779425 6.088763 4.654218 3.879717 34 H 2.642705 4.402556 5.188257 5.930540 4.126456 35 H 6.314926 4.844163 5.705702 4.822756 6.493040 36 H 5.973253 5.788576 4.299591 6.342469 6.424441 37 H 6.864152 4.693253 5.910819 5.330221 7.510001 38 H 3.744631 5.589162 5.043352 5.593848 3.222445 39 H 4.669772 7.182502 3.363347 7.317102 4.217489 40 H 4.587823 8.500843 2.156269 9.957262 5.816605 41 H 5.637122 9.353548 2.136792 9.739872 5.278691 42 H 1.077124 6.819319 4.894613 8.231666 3.143079 43 H 7.507768 1.076271 9.767087 2.938355 8.439198 44 H 3.127449 8.503155 5.729776 8.726116 1.077030 45 H 9.005034 2.721332 11.277824 2.156388 9.523251 46 H 7.544224 4.025673 8.785902 2.139168 7.330737 47 H 10.825753 5.057556 13.115262 3.397043 10.980273 48 H 9.665335 5.881906 11.063410 3.397907 9.161295 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116874 8.060035 7.491157 8.366734 33 H 5.700698 4.999813 6.808007 6.231081 7.041166 34 H 6.923217 6.443507 8.159199 7.755360 8.531002 35 H 6.172955 4.573617 7.098128 5.754579 6.922989 36 H 7.650974 6.267284 8.691242 7.496022 8.627389 37 H 6.514716 5.462729 7.588451 6.702732 7.674119 38 H 6.891061 5.291572 7.754821 6.369150 7.531014 39 H 8.694446 6.920952 9.574785 7.990963 9.265920 40 H 11.121557 10.208006 12.351325 11.532236 12.544059 41 H 11.112948 9.385130 12.036477 10.454500 11.740942 42 H 9.187471 8.623207 10.347428 9.848484 10.652727 43 H 2.910401 4.307465 4.243385 5.305602 5.282746 44 H 9.823162 8.485850 10.599466 9.368152 10.394055 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358909 3.320351 0.000000 34 H 9.900583 2.562848 1.772888 0.000000 35 H 8.158448 3.051447 4.241229 4.684680 0.000000 36 H 9.896346 2.503583 4.718170 4.514450 1.770872 37 H 8.971603 2.478919 4.893472 4.822192 1.768348 38 H 8.703037 4.021760 2.542107 3.481320 3.451790 39 H 10.411920 4.275010 4.487698 4.651916 3.447653 40 H 13.897044 4.515764 6.118434 4.701824 6.461007 41 H 12.878483 5.762686 6.552193 6.205035 5.489083 42 H 11.953056 4.685810 3.631675 2.541023 6.706774 43 H 6.615914 5.155742 4.595149 5.162654 5.902275 44 H 11.418244 6.842988 4.766720 5.174416 7.102116 45 H 4.570566 6.835336 5.862814 6.895536 6.658310 46 H 4.585395 5.543561 4.556000 5.982285 3.686173 47 H 2.667186 8.938090 7.672389 8.974657 8.124942 48 H 2.667297 8.013401 6.746966 8.315263 5.951597 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055453 4.604978 2.384972 0.000000 40 H 4.984580 6.186030 5.968011 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207923 6.989134 4.556785 5.337887 4.230132 43 H 6.830524 5.666490 6.564194 8.234045 9.338801 44 H 7.101546 8.264566 3.739656 4.574162 6.584466 45 H 7.985984 6.764676 7.383935 9.193949 11.159248 46 H 5.410262 4.810028 4.430521 5.916672 9.453734 47 H 9.686105 8.518100 8.764771 10.624368 13.251027 48 H 7.716487 7.080991 6.490606 7.973144 11.870855 41 42 43 44 45 41 H 0.000000 42 H 6.128138 0.000000 43 H 10.392409 7.465843 0.000000 44 H 5.474074 4.155702 9.290464 0.000000 45 H 11.551914 9.162485 2.247669 10.213691 0.000000 46 H 8.373039 8.100836 4.775001 7.773722 4.281633 47 H 13.082140 11.137048 4.691924 11.499571 2.448973 48 H 10.396473 10.303134 6.323591 9.414912 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899112 0.0621047 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7658209003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7260014128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 796. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 796. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1267 573. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003271 -0.000002027 2 9 0.000000399 -0.000003482 -0.000000860 3 9 0.000000168 -0.000000139 -0.000000616 4 8 -0.000000222 0.000001384 0.000000658 5 7 -0.000000544 -0.000001801 0.000002947 6 7 0.000000283 0.000000141 -0.000001384 7 7 -0.000000895 -0.000000179 0.000004026 8 7 -0.000001021 -0.000002275 0.000005116 9 7 -0.000000372 0.000005091 0.000000464 10 6 0.000000002 -0.000000295 -0.000000030 11 6 0.000000492 -0.000000661 -0.000001872 12 6 -0.000000192 -0.000001870 0.000001312 13 6 0.000000047 -0.000000276 -0.000000153 14 6 0.000000680 0.000001017 -0.000003171 15 6 0.000000450 -0.000001089 -0.000001796 16 6 0.000000253 -0.000001847 -0.000000604 17 6 -0.000000130 0.000001368 0.000000088 18 6 0.000000392 -0.000000631 -0.000001318 19 6 0.000000292 -0.000001857 -0.000000745 20 6 -0.000000061 0.000001437 -0.000000031 21 6 -0.000000759 -0.000002973 0.000003672 22 6 0.000000519 -0.000002444 -0.000001677 23 6 0.000000099 -0.000000189 -0.000000479 24 6 0.000000175 0.000000583 -0.000000939 25 6 -0.000001218 -0.000000652 0.000005258 26 6 0.000000275 -0.000000068 -0.000001005 27 6 0.000000009 0.000002470 -0.000000572 28 6 0.000000106 0.000001079 -0.000000706 29 6 -0.000000095 0.000003617 -0.000000119 30 6 -0.000000090 0.000002926 -0.000000231 31 6 -0.000000465 0.000004077 0.000000281 32 1 0.000000689 -0.000001871 -0.000002451 33 1 -0.000000286 -0.000001653 0.000001680 34 1 -0.000000005 -0.000003257 0.000000799 35 1 0.000000483 0.000002230 -0.000002633 36 1 0.000000680 0.000001324 -0.000003257 37 1 0.000001004 0.000000732 -0.000004508 38 1 -0.000000540 0.000001444 0.000001921 39 1 -0.000000249 0.000002608 0.000000442 40 1 0.000000434 -0.000003107 -0.000001087 41 1 -0.000000201 0.000002707 0.000000181 42 1 -0.000000470 -0.000004353 0.000003109 43 1 0.000000586 -0.000003396 -0.000001676 44 1 -0.000001474 0.000000377 0.000006304 45 1 0.000000399 -0.000001517 -0.000001326 46 1 -0.000000061 0.000002975 -0.000000499 47 1 0.000000104 0.000000520 -0.000000671 48 1 -0.000000344 0.000005048 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000027 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.91D-11 DEPred=-2.32D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.54635651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13921 D102 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.817998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568432 2.601306 2 9 0 -3.556842 -0.948634 1.732519 3 9 0 -6.924162 -0.956244 -1.508453 4 8 0 -0.782459 0.317871 -1.213052 5 7 0 -2.185524 1.986131 0.811774 6 7 0 1.563813 -1.043257 0.235934 7 7 0 -1.977172 2.728117 -0.296793 8 7 0 -3.799998 3.456468 0.806320 9 7 0 8.661252 0.770455 -1.745198 10 6 0 -1.503147 -0.183673 -0.114873 11 6 0 -0.863788 -1.545501 0.272745 12 6 0 -1.377447 0.813518 1.056472 13 6 0 -2.968396 -0.395094 -0.486709 14 6 0 -0.773881 -2.473136 -0.935624 15 6 0 0.492092 -1.363903 0.888211 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407396 -0.218018 -1.795945 18 6 0 2.656648 -0.934450 1.064377 19 6 0 -5.260752 -0.965010 0.137135 20 6 0 -4.734525 -0.403550 -2.158111 21 6 0 -3.281074 2.423670 1.445407 22 6 0 2.397085 -1.182577 2.384958 23 6 0 -5.637956 -0.774190 -1.180011 24 6 0 3.953444 -0.572926 0.482732 25 6 0 -2.970384 3.596938 -0.251955 26 6 0 5.120811 -0.537413 1.252834 27 6 0 4.031232 -0.254632 -0.876971 28 6 0 6.331911 -0.191563 0.686065 29 6 0 5.237730 0.091877 -1.455183 30 6 0 6.396814 0.125691 -0.674849 31 6 0 7.646046 0.481580 -1.265323 32 1 0 -1.518434 -1.986321 1.025290 33 1 0 -0.334423 1.113630 1.139839 34 1 0 -1.701181 0.378221 1.996739 35 1 0 -0.098825 -2.050046 -1.675076 36 1 0 -1.754761 -2.608262 -1.388267 37 1 0 -0.394636 -3.447275 -0.632340 38 1 0 -1.022493 1.255023 -1.303289 39 1 0 -2.679142 0.066381 -2.540512 40 1 0 -5.972094 -1.251220 0.896114 41 1 0 -5.068055 -0.265308 -3.175538 42 1 0 -3.649203 1.970914 2.350773 43 1 0 3.071657 -1.160808 3.223312 44 1 0 -3.091768 4.355836 -1.006497 45 1 0 5.088283 -0.786953 2.303815 46 1 0 3.129385 -0.282479 -1.469857 47 1 0 7.228778 -0.167847 1.287717 48 1 0 5.289329 0.337112 -2.506083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431879 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.521001 4.240004 6.279422 0.000000 5 N 4.941975 3.367659 6.041167 2.975164 0.000000 6 N 2.557707 5.335712 8.665804 3.075260 4.854515 7 N 5.853844 4.486866 6.286123 2.841858 1.350139 8 N 7.008936 4.507981 5.881377 4.799395 2.183677 9 N 9.329282 12.819189 15.682559 9.469514 11.210198 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544487 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361705 4.123946 2.411269 2.822973 14 C 3.954013 4.145838 6.360428 2.804775 4.993115 15 C 1.743645 4.156822 7.804550 2.977944 4.289312 16 C 5.209072 1.352301 3.580336 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249326 9.920274 4.310736 5.660409 19 C 6.519263 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585651 21 C 5.786124 3.395721 5.781107 4.212466 1.339089 22 C 1.710648 5.994134 10.104232 5.030559 5.789294 23 C 7.460999 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622829 11.064992 5.108618 6.659127 25 C 6.973051 4.994427 6.159757 4.057462 2.083800 26 C 4.693867 8.700624 12.364525 6.454510 7.742437 27 C 4.962487 8.054188 10.995985 4.859252 6.820626 28 C 6.064791 9.972746 13.458236 7.381086 8.792318 29 C 6.276921 9.412152 12.207088 6.029293 7.989493 30 C 6.749111 10.296838 13.390813 7.201983 8.906617 31 C 8.172086 11.684916 14.642998 8.430256 10.160599 32 H 2.789245 2.394176 6.058285 3.295625 4.033730 33 H 3.239396 3.871458 7.397465 2.523899 2.072549 34 H 3.183853 2.296483 6.430139 3.339230 2.055263 35 H 4.385294 4.978222 6.914433 2.507559 5.179716 36 H 4.821293 3.967514 5.428288 3.088418 5.112160 37 H 3.909531 4.672827 7.043260 3.829356 5.900394 38 H 5.132297 4.527158 6.305671 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328691 3.894473 40 H 6.937046 2.573825 2.602957 5.817469 4.982535 41 H 8.298029 5.180707 2.588764 4.749503 5.410787 42 H 5.647606 2.985721 5.846985 4.863294 2.123937 43 H 2.442976 6.797388 11.061096 6.059870 6.584580 44 H 7.926607 5.987980 6.569428 4.656257 3.121360 45 H 4.423413 8.665489 12.604002 6.932143 7.926188 46 H 4.890310 7.443427 10.076172 3.965966 6.212945 47 H 6.762500 10.822988 14.448039 8.406526 9.669293 48 H 7.097243 9.893110 12.322231 6.207971 8.342713 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588682 10.913587 13.000295 0.000000 10 C 3.204402 2.955726 4.401676 10.338439 0.000000 11 C 2.479283 4.452842 5.824579 10.008103 1.553577 12 C 3.573781 2.420059 3.593955 10.422413 1.543450 13 C 4.635002 3.282231 4.147049 11.755468 1.526407 14 C 2.980254 5.376713 6.881276 10.009897 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.073999 4.243761 12.872228 2.558087 17 C 5.433458 3.601765 4.519709 12.109167 2.540344 18 C 1.375662 6.061309 7.812492 6.845121 4.388415 19 C 6.825728 4.960784 4.704368 14.155466 3.846244 20 C 6.768289 4.568899 4.955899 13.453462 3.829487 21 C 6.079090 2.197296 1.320752 12.471256 3.520474 22 C 2.309125 6.451313 7.900422 7.753214 4.739068 23 C 7.344574 5.142720 5.022158 14.393496 4.310439 24 C 2.447950 6.832038 8.743945 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062908 4.057659 26 C 3.733925 7.965324 9.784236 4.820108 6.772929 27 C 2.819334 6.733076 8.828017 4.820966 5.587054 28 C 4.864439 8.861795 10.769316 3.501764 7.875893 29 C 4.200723 7.768297 9.905321 3.502154 6.878356 30 C 5.055084 8.777197 10.828800 2.586319 7.925822 31 C 6.447671 9.929315 12.006397 1.159471 9.245205 32 H 3.318538 4.917751 5.905713 10.904193 2.133013 33 H 3.012060 2.714609 4.196467 9.453221 2.150165 34 H 3.972558 3.295220 3.911232 11.024335 2.194048 35 H 2.725793 5.315891 7.083622 9.203212 2.808861 36 H 4.012505 5.451397 6.766104 10.956115 2.750177 37 H 3.220050 6.383767 7.831214 10.051707 3.485351 38 H 3.786856 2.023475 4.124481 9.705927 1.926969 39 H 5.190627 3.551320 4.893904 11.390030 2.707253 40 H 7.567627 5.763467 5.185402 15.006616 4.704598 41 H 7.498334 5.176999 5.595961 13.842419 4.699245 42 H 6.382265 3.221592 2.148243 13.029405 3.914999 43 H 3.348409 7.280491 8.624426 7.723953 5.746921 44 H 7.236593 2.096538 2.144005 12.309919 4.891406 45 H 4.094351 8.309003 9.962462 5.620155 7.047052 46 H 2.437114 6.042904 8.196161 5.637911 4.827638 47 H 5.827900 9.779918 11.619006 3.482953 8.843869 48 H 4.827375 7.962405 10.164559 3.483763 7.219891 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842437 4.483207 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396519 5.859854 4.258648 2.213768 19 C 4.437190 4.369027 2.443129 4.853583 5.815362 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431657 5.994501 5.375217 22 C 3.902108 4.471729 6.136366 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158040 6.496368 24 C 4.918914 5.538032 6.991660 5.288679 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147539 6.640100 8.275357 6.579039 4.716044 27 C 5.191281 5.842342 7.011906 5.292854 4.107537 28 C 7.333625 7.783418 9.376169 7.637259 5.959759 29 C 6.549447 7.112647 8.277415 6.556577 5.489251 30 C 7.510470 7.994355 9.381566 7.631564 6.287113 31 C 8.882115 9.323322 10.679006 8.929401 7.695620 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623855 34 H 2.715527 1.085537 2.893330 4.193909 3.012354 35 H 2.152612 4.158874 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884524 40 H 5.154608 5.039805 3.415750 5.645331 6.465173 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756700 6.230367 5.514564 43 H 4.933717 5.328010 7.129713 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334649 6.776654 8.535259 6.906674 4.843736 46 H 4.536222 5.281580 6.177556 4.507756 3.699362 47 H 8.271500 8.665083 10.352902 8.619753 6.853692 48 H 7.009062 7.573946 8.532527 6.864863 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742948 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408843 4.183400 6.832181 4.136889 4.805314 22 C 6.630142 7.218194 1.368531 7.983890 8.491538 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885415 7.713643 1.466523 9.229006 9.082045 25 C 4.524885 4.138692 7.343684 5.119428 4.769646 26 C 9.089196 9.062415 2.503048 10.450093 10.429770 27 C 8.086089 7.495268 2.473957 9.374114 8.860135 28 C 10.280445 10.050631 3.768628 11.631396 11.428048 29 C 9.401576 8.657388 3.750135 10.671017 10.009267 30 C 10.425308 9.874084 4.258832 11.736600 11.242191 31 C 11.767858 11.088263 5.685660 13.063113 12.444238 32 H 2.762137 3.828112 4.305725 3.979553 4.794001 33 H 4.117597 4.453681 3.625856 5.440117 5.704315 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561421 3.783857 4.042498 5.577356 4.943074 36 H 3.386629 2.934394 5.317672 4.161622 3.785816 37 H 4.563280 4.567144 4.301567 5.516594 5.516056 38 H 3.950530 2.846106 4.892414 4.996619 4.154608 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859062 8.636194 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350058 4.695228 7.061141 4.014590 5.210186 43 H 7.542377 8.249844 2.210084 8.887736 9.511552 44 H 5.392711 4.652202 8.082074 5.858651 5.164942 45 H 9.207324 9.450306 2.733278 10.574910 10.795524 46 H 7.330117 6.545227 2.659114 8.569869 7.894899 47 H 11.206167 11.074280 4.641329 12.567723 12.451903 48 H 9.742644 8.743311 4.614765 10.953827 10.057202 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761725 8.799867 0.000000 24 C 7.889523 2.532270 9.736538 0.000000 25 C 2.086654 7.655507 5.204228 8.115844 0.000000 26 C 8.910486 3.019375 11.032944 1.398951 9.210031 27 C 8.126288 3.764532 9.687878 1.398626 8.015476 28 C 9.991273 4.399001 12.128455 2.417414 10.087880 29 C 9.296274 4.943702 10.913586 2.418030 9.005906 30 C 10.170433 5.203059 12.078935 2.792511 9.998640 31 C 11.424610 6.606479 13.343498 4.219359 11.110398 32 H 4.767749 4.222083 4.827327 5.677455 5.908663 33 H 3.239186 3.779421 6.088763 4.654252 3.879716 34 H 2.642706 4.402566 5.188255 5.930572 4.126456 35 H 6.314924 4.844166 5.705688 4.822749 6.493039 36 H 5.973247 5.788578 4.299581 6.342463 6.424442 37 H 6.864150 4.693256 5.910815 5.330204 7.510001 38 H 3.744630 5.589148 5.043352 5.593855 3.222444 39 H 4.669763 7.182495 3.363347 7.317097 4.217481 40 H 4.587824 8.500854 2.156269 9.957272 5.816611 41 H 5.637112 9.353545 2.136792 9.739867 5.278684 42 H 1.077124 6.819331 4.894606 8.231703 3.143079 43 H 7.507771 1.076271 9.767092 2.938355 8.439188 44 H 3.127448 8.503146 5.729777 8.726139 1.077030 45 H 9.005060 2.721332 11.277828 2.156388 9.523265 46 H 7.544269 4.025673 8.785901 2.139168 7.330780 47 H 10.825794 5.057556 13.115265 3.397043 10.980305 48 H 9.665392 5.881906 11.063409 3.397907 9.161354 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116873 8.060034 7.491155 8.366733 33 H 5.700727 4.999861 6.808043 6.231132 7.041212 34 H 6.923247 6.443545 8.159234 7.755401 8.531043 35 H 6.172950 4.573604 7.098120 5.754564 6.922977 36 H 7.650968 6.267273 8.691234 7.496010 8.627377 37 H 6.514701 5.462703 7.588431 6.702703 7.674092 38 H 6.891065 5.291592 7.754831 6.369174 7.531032 39 H 8.694441 6.920949 9.574780 7.990961 9.265916 40 H 11.121569 10.208014 12.351337 11.532244 12.544070 41 H 11.112943 9.385123 12.036471 10.454492 11.740934 42 H 9.187509 8.623252 10.347474 9.848537 10.652780 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823182 8.485889 10.599497 9.368201 10.394100 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358958 3.320347 0.000000 34 H 9.900626 2.562844 1.772888 0.000000 35 H 8.158435 3.051447 4.241238 4.684683 0.000000 36 H 9.896333 2.503581 4.718173 4.514445 1.770872 37 H 8.971574 2.478920 4.893475 4.822192 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451792 39 H 10.411916 4.275018 4.487697 4.651913 3.447648 40 H 13.897055 4.515767 6.118435 4.701824 6.460993 41 H 12.878475 5.762695 6.552192 6.205031 5.489073 42 H 11.953114 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155745 4.595140 5.162662 5.902280 44 H 11.418296 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835336 5.862832 6.895560 6.658308 46 H 4.585395 5.543560 4.556051 5.982323 3.686156 47 H 2.667185 8.938089 7.672422 8.974691 8.124936 48 H 2.667297 8.013399 6.747022 8.315307 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791241 0.000000 39 H 3.055465 4.604983 2.384969 0.000000 40 H 4.984562 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207913 6.989131 4.556784 5.337878 4.230130 43 H 6.830526 5.666495 6.564177 8.234036 9.338814 44 H 7.101549 8.264566 3.739655 4.574154 6.584473 45 H 7.985980 6.764667 7.383932 9.193942 11.159261 46 H 5.410250 4.810000 4.430547 5.916670 9.453740 47 H 9.686097 8.518081 8.764779 10.624362 13.251040 48 H 7.716472 7.080957 6.490637 7.973143 11.870863 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392406 7.465854 0.000000 44 H 5.474068 4.155702 9.290449 0.000000 45 H 11.551909 9.162516 2.247670 10.213700 0.000000 46 H 8.373031 8.100880 4.775001 7.773764 4.281633 47 H 13.082134 11.137094 4.691925 11.499600 2.448973 48 H 10.396464 10.303190 6.323591 9.414971 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651106649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252911773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2311 1744. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003356 -0.000002049 2 9 0.000000424 -0.000003459 -0.000000871 3 9 0.000000146 -0.000000137 -0.000000602 4 8 -0.000000220 0.000001360 0.000000625 5 7 -0.000000603 -0.000001801 0.000003031 6 7 0.000000347 0.000000195 -0.000001396 7 7 -0.000000937 -0.000000282 0.000003942 8 7 -0.000001009 -0.000002316 0.000005089 9 7 -0.000000498 0.000005086 0.000000544 10 6 0.000000053 -0.000000339 0.000000005 11 6 0.000000447 -0.000000569 -0.000001923 12 6 -0.000000229 -0.000001882 0.000001352 13 6 0.000000049 -0.000000294 -0.000000134 14 6 0.000000680 0.000001013 -0.000003158 15 6 0.000000510 -0.000001026 -0.000001755 16 6 0.000000242 -0.000001852 -0.000000603 17 6 -0.000000102 0.000001336 0.000000103 18 6 0.000000322 -0.000000583 -0.000001400 19 6 0.000000273 -0.000001830 -0.000000782 20 6 -0.000000089 0.000001418 -0.000000041 21 6 -0.000000670 -0.000002969 0.000003740 22 6 0.000000555 -0.000002511 -0.000001671 23 6 0.000000118 -0.000000173 -0.000000450 24 6 0.000000176 0.000000593 -0.000000969 25 6 -0.000001208 -0.000000547 0.000005281 26 6 0.000000153 -0.000000131 -0.000001018 27 6 -0.000000059 0.000002428 -0.000000427 28 6 0.000000049 0.000001041 -0.000000466 29 6 -0.000000350 0.000003600 -0.000000244 30 6 -0.000000215 0.000002910 -0.000000126 31 6 0.000000087 0.000004209 -0.000000012 32 1 0.000000649 -0.000001871 -0.000002409 33 1 -0.000000291 -0.000001654 0.000001659 34 1 0.000000016 -0.000003230 0.000000786 35 1 0.000000484 0.000002239 -0.000002633 36 1 0.000000682 0.000001326 -0.000003266 37 1 0.000001007 0.000000722 -0.000004507 38 1 -0.000000520 0.000001441 0.000001922 39 1 -0.000000251 0.000002580 0.000000432 40 1 0.000000435 -0.000003088 -0.000001088 41 1 -0.000000194 0.000002700 0.000000171 42 1 -0.000000446 -0.000004331 0.000003089 43 1 0.000000591 -0.000003412 -0.000001678 44 1 -0.000001490 0.000000383 0.000006272 45 1 0.000000410 -0.000001519 -0.000001345 46 1 -0.000000044 0.000002965 -0.000000505 47 1 0.000000165 0.000000541 -0.000000658 48 1 -0.000000316 0.000005076 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000043 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -4.82D-11 DEPred=-5.82D-12 R= 8.29D+00 Trust test= 8.29D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.78367547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06292 0.00000 0.00000 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0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000039 0.000004 NO Predicted change in Energy=-1.513832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568502 2.601287 2 9 0 -3.556827 -0.948604 1.732532 3 9 0 -6.924184 -0.956211 -1.508402 4 8 0 -0.782463 0.317837 -1.213084 5 7 0 -2.185484 1.986127 0.811749 6 7 0 1.563803 -1.043270 0.235927 7 7 0 -1.977143 2.728100 -0.296829 8 7 0 -3.799935 3.456489 0.806315 9 7 0 8.661231 0.770547 -1.745156 10 6 0 -1.503143 -0.183691 -0.114892 11 6 0 -0.863796 -1.545522 0.272729 12 6 0 -1.377417 0.813507 1.056444 13 6 0 -2.968399 -0.395099 -0.486709 14 6 0 -0.773896 -2.473161 -0.935638 15 6 0 0.492084 -1.363935 0.888197 16 6 0 -3.929418 -0.769874 0.444918 17 6 0 -3.407411 -0.218035 -1.795943 18 6 0 2.656637 -0.934475 1.064373 19 6 0 -5.260755 -0.964977 0.137168 20 6 0 -4.734547 -0.403556 -2.158092 21 6 0 -3.281013 2.423690 1.445401 22 6 0 2.397075 -1.182633 2.384949 23 6 0 -5.637972 -0.774169 -1.179977 24 6 0 3.953431 -0.572928 0.482738 25 6 0 -2.970342 3.596936 -0.251979 26 6 0 5.120792 -0.537401 1.252846 27 6 0 4.031222 -0.254625 -0.876963 28 6 0 6.331891 -0.191528 0.686087 29 6 0 5.237718 0.091908 -1.455166 30 6 0 6.396797 0.125736 -0.674825 31 6 0 7.646026 0.481650 -1.265289 32 1 0 -1.518447 -1.986336 1.025275 33 1 0 -0.334388 1.113607 1.139794 34 1 0 -1.701143 0.378220 1.996719 35 1 0 -0.098831 -2.050082 -1.675087 36 1 0 -1.754775 -2.608276 -1.388285 37 1 0 -0.394665 -3.447306 -0.632350 38 1 0 -1.022489 1.254990 -1.303326 39 1 0 -2.679162 0.066345 -2.540522 40 1 0 -5.972093 -1.251168 0.896158 41 1 0 -5.068086 -0.265323 -3.175518 42 1 0 -3.649131 1.970948 2.350780 43 1 0 3.071647 -1.160881 3.223303 44 1 0 -3.091730 4.355828 -1.006527 45 1 0 5.088263 -0.786947 2.303826 46 1 0 3.129379 -0.282482 -1.469855 47 1 0 7.228754 -0.167800 1.287744 48 1 0 5.289319 0.337150 -2.506064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722095 4.673629 0.000000 4 O 4.521025 4.240002 6.279422 0.000000 5 N 4.941996 3.367650 6.041170 2.975166 0.000000 6 N 2.557707 5.335695 8.665805 3.075257 4.854480 7 N 5.853874 4.486854 6.286117 2.841857 1.350139 8 N 7.008952 4.507973 5.881391 4.799401 2.183677 9 N 9.329282 12.819154 15.682566 9.469498 11.210113 10 C 3.787843 2.866301 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344132 2.384609 3.809193 12 C 3.544508 2.883047 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822975 14 C 3.954002 4.145855 6.360444 2.804768 4.993115 15 C 1.743645 4.156811 7.804547 2.977954 4.289304 16 C 5.209063 1.352301 3.580335 3.719599 3.281984 17 C 6.196671 3.606410 3.604895 2.741758 3.626500 18 C 2.533756 6.249302 9.920271 4.310743 5.660378 19 C 6.519250 2.334272 2.339866 4.850144 4.315249 20 C 7.350512 4.101348 2.349901 4.127035 4.585659 21 C 5.786135 3.395715 5.781122 4.212472 1.339089 22 C 1.710648 5.994111 10.104223 5.030577 5.789288 23 C 7.460989 3.583895 1.339904 4.976901 4.848287 24 C 3.971890 7.622800 11.064992 5.108616 6.659076 25 C 6.973076 4.994415 6.159757 4.057466 2.083801 26 C 4.693866 8.700590 12.364520 6.454507 7.742380 27 C 4.962487 8.054164 10.995992 4.859244 6.820568 28 C 6.064791 9.972710 13.458233 7.381079 8.792250 29 C 6.276921 9.412125 12.207098 6.029280 7.989424 30 C 6.749111 10.296805 13.390817 7.201971 8.906543 31 C 8.172086 11.684882 14.643004 8.430243 10.160519 32 H 2.789239 2.394179 6.058273 3.295624 4.033733 33 H 3.239432 3.871455 7.397465 2.523897 2.072550 34 H 3.183861 2.296480 6.430143 3.339230 2.055263 35 H 4.385282 4.978238 6.914461 2.507556 5.179716 36 H 4.821284 3.967544 5.428308 3.088401 5.112162 37 H 3.909511 4.672841 7.043269 3.829352 5.900394 38 H 5.132326 4.527154 6.305669 0.971603 2.522035 39 H 6.390085 4.478773 4.486769 2.328692 3.894484 40 H 6.937028 2.573825 2.602957 5.817468 4.982530 41 H 8.298027 5.180707 2.588764 4.749504 5.410796 42 H 5.647607 2.985721 5.847009 4.863300 2.123937 43 H 2.442976 6.797362 11.061083 6.059892 6.584579 44 H 7.926636 5.987967 6.569424 4.656260 3.121360 45 H 4.423412 8.665453 12.603992 6.932144 7.926136 46 H 4.890311 7.443409 10.076185 3.965957 6.212896 47 H 6.762499 10.822949 14.448033 8.406519 9.669222 48 H 7.097244 9.893086 12.322246 6.207955 8.342643 6 7 8 9 10 6 N 0.000000 7 N 5.200516 0.000000 8 N 7.024448 2.251677 0.000000 9 N 7.588682 10.913509 13.000190 0.000000 10 C 3.204389 2.955724 4.401680 10.338415 0.000000 11 C 2.479284 4.452840 5.824581 10.008105 1.553576 12 C 3.573744 2.420059 3.593955 10.422344 1.543451 13 C 4.634996 3.282227 4.147058 11.755455 1.526407 14 C 2.980266 5.376709 6.881284 10.009924 2.539114 15 C 1.294938 4.924035 6.454814 8.844519 2.525885 16 C 5.503990 4.073989 4.243762 12.872209 2.558087 17 C 5.433459 3.601766 4.519729 12.109170 2.540345 18 C 1.375662 6.061291 7.812457 6.845122 4.388407 19 C 6.825722 4.960774 4.704372 14.155454 3.846244 20 C 6.768292 4.568899 4.955921 13.453471 3.829488 21 C 6.079053 2.197296 1.320752 12.471156 3.520479 22 C 2.309125 6.451322 7.900410 7.753214 4.739071 23 C 7.344574 5.142714 5.022171 14.393498 4.310439 24 C 2.447950 6.832000 8.743889 5.378830 5.502987 25 C 6.506000 1.320352 1.352012 12.062816 4.057660 26 C 3.733926 7.965280 9.784168 4.820109 6.772912 27 C 2.819333 6.733027 8.827956 4.820967 5.587037 28 C 4.864439 8.861738 10.769233 3.501764 7.875874 29 C 4.200723 7.768235 9.905245 3.502155 6.878335 30 C 5.055084 8.777133 10.828714 2.586320 7.925801 31 C 6.447672 9.929242 12.006301 1.159471 9.245182 32 H 3.318540 4.917750 5.905716 10.904198 2.133013 33 H 3.012013 2.714612 4.196466 9.453136 2.150164 34 H 3.972518 3.295220 3.911231 11.024261 2.194049 35 H 2.725802 5.315889 7.083633 9.203235 2.808864 36 H 4.012514 5.451388 6.766116 10.956139 2.750175 37 H 3.220076 6.383764 7.831220 10.051759 3.485350 38 H 3.786847 2.023475 4.124486 9.705892 1.926968 39 H 5.190633 3.551328 4.893928 11.390040 2.707253 40 H 7.567619 5.763455 5.185400 15.006599 4.704598 41 H 7.498340 5.177002 5.595988 13.842438 4.699246 42 H 6.382225 3.221592 2.148243 13.029300 3.915005 43 H 3.348409 7.280507 8.624418 7.723952 5.746925 44 H 7.236570 2.096538 2.144005 12.309830 4.891406 45 H 4.094353 8.308967 9.962397 5.620155 7.047038 46 H 2.437112 6.042860 8.196112 5.637912 4.827623 47 H 5.827901 9.779859 11.618917 3.482954 8.843849 48 H 4.827374 7.962338 10.164481 3.483763 7.219870 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874821 3.847591 2.481826 0.000000 16 C 3.166910 3.064926 1.389943 3.842453 4.483200 17 C 3.537175 3.649804 1.392184 3.572272 4.870704 18 C 3.659717 4.396487 5.859848 4.258656 2.213767 19 C 4.437190 4.369026 2.443129 4.853601 5.815356 20 C 4.711230 4.804665 2.431639 4.632971 6.125347 21 C 4.792989 2.523421 3.431668 5.994509 5.375206 22 C 3.902107 4.471722 6.136363 4.769362 2.429429 23 C 5.049564 5.067014 2.784050 5.158054 6.496365 24 C 4.918914 5.537985 6.991651 5.288694 3.573655 25 C 5.581911 3.463648 3.998930 6.491367 6.156187 26 C 6.147539 6.640050 8.275345 6.579056 4.716044 27 C 5.191282 5.842289 7.011899 5.292872 4.107537 28 C 7.333626 7.783360 9.376156 7.637280 5.959759 29 C 6.549448 7.112588 8.277406 6.556598 5.489251 30 C 7.510471 7.994293 9.381554 7.631587 6.287113 31 C 8.882117 9.323256 10.678994 8.929427 7.695621 32 H 1.090509 2.803566 2.630684 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167192 2.623846 34 H 2.715526 1.085537 2.893333 4.193910 3.012336 35 H 2.152612 4.158869 3.519323 1.086965 2.718530 36 H 2.163852 4.222286 2.680276 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754478 3.735703 39 H 3.715918 3.897558 2.124791 3.557356 4.884528 40 H 5.154610 5.039804 3.415750 5.645352 6.465165 41 H 5.586176 5.717903 3.413973 5.322751 6.973967 42 H 4.943880 2.859310 3.756716 6.230379 5.514549 43 H 4.933716 5.328007 7.129711 5.814384 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334650 6.776609 8.535247 6.906688 4.843736 46 H 4.536222 5.281533 6.177553 4.507772 3.699361 47 H 8.271501 8.665024 10.352887 8.619774 6.853692 48 H 7.009063 7.573886 8.532520 6.864886 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617170 6.742950 0.000000 19 C 1.380302 2.780238 7.971559 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408848 4.183420 6.832141 4.136897 4.805335 22 C 6.630129 7.218197 1.368531 7.983875 8.491538 23 C 2.357850 2.379937 8.594379 1.383318 1.382115 24 C 7.885399 7.713646 1.466523 9.228995 9.082049 25 C 4.524878 4.138703 7.343661 5.119422 4.769656 26 C 9.089175 9.062415 2.503048 10.450076 10.429771 27 C 8.086077 7.495274 2.473957 9.374108 8.860145 28 C 10.280424 10.050631 3.768628 11.631379 11.428051 29 C 9.401562 8.657393 3.750135 10.671011 10.009278 30 C 10.425289 9.874086 4.258832 11.736588 11.242199 31 C 11.767839 11.088266 5.685661 13.063102 12.444247 32 H 2.762133 3.828100 4.305725 3.979545 4.793988 33 H 4.117596 4.453683 3.625819 5.440116 5.704317 34 H 2.948121 4.201328 4.645717 4.234731 5.203381 35 H 4.561442 3.783874 4.042502 5.577381 4.943096 36 H 3.386654 2.934390 5.317678 4.161650 3.785820 37 H 4.563291 4.567141 4.301585 5.516606 5.516056 38 H 3.950527 2.846107 4.892415 4.996616 4.154608 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636178 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350071 4.695251 7.061093 4.014607 5.210213 43 H 7.542362 8.249848 2.210084 8.887718 9.511552 44 H 5.392702 4.652210 8.082058 5.858641 5.164947 45 H 9.207301 9.450304 2.733278 10.574889 10.795522 46 H 7.330110 6.545236 2.659114 8.569870 7.894913 47 H 11.206143 11.074279 4.641329 12.567703 12.451904 48 H 9.742633 8.743318 4.614765 10.953824 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761740 8.799859 0.000000 24 C 7.889463 2.532270 9.736536 0.000000 25 C 2.086654 7.655510 5.204228 8.115799 0.000000 26 C 8.910414 3.019373 11.032937 1.398951 9.209978 27 C 8.126225 3.764532 9.687882 1.398626 8.015424 28 C 9.991189 4.398999 12.128450 2.417414 10.087812 29 C 9.296197 4.943702 10.913590 2.418030 9.005838 30 C 10.170347 5.203059 12.078935 2.792512 9.998566 31 C 11.424516 6.606479 13.343500 4.219360 11.110314 32 H 4.767754 4.222080 4.827315 5.677457 5.908664 33 H 3.239184 3.779421 6.088764 4.654193 3.879718 34 H 2.642705 4.402542 5.188258 5.930517 4.126456 35 H 6.314932 4.844162 5.705714 4.822760 6.493044 36 H 5.973262 5.788576 4.299600 6.342474 6.424441 37 H 6.864157 4.693255 5.910822 5.330235 7.510002 38 H 3.744635 5.589168 5.043351 5.593844 3.222448 39 H 4.669784 7.182506 3.363347 7.317107 4.217498 40 H 4.587827 8.500833 2.156269 9.957256 5.816600 41 H 5.637136 9.353548 2.136792 9.739877 5.278698 42 H 1.077124 6.819300 4.894630 8.231636 3.143079 43 H 7.507755 1.076271 9.767082 2.938355 8.439197 44 H 3.127449 8.503155 5.729774 8.726101 1.077030 45 H 9.004991 2.721330 11.277817 2.156389 9.523218 46 H 7.544217 4.025674 8.785911 2.139168 7.330736 47 H 10.825705 5.057555 13.115257 3.397043 10.980234 48 H 9.665315 5.881906 11.063418 3.397907 9.161282 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799316 6.116874 8.060036 7.491158 8.366736 33 H 5.700667 4.999792 6.807974 6.231056 7.041135 34 H 6.923187 6.443489 8.159167 7.755339 8.530975 35 H 6.172962 4.573620 7.098137 5.754584 6.922997 36 H 7.650982 6.267287 8.691252 7.496027 8.627396 37 H 6.514736 5.462739 7.588473 6.702745 7.674137 38 H 6.891052 5.291571 7.754811 6.369145 7.531005 39 H 8.694449 6.920961 9.574789 7.990972 9.265926 40 H 11.121546 10.208005 12.351315 11.532234 12.544054 41 H 11.112951 9.385140 12.036482 10.454511 11.740950 42 H 9.187428 8.623185 10.347381 9.848456 10.652688 43 H 2.910399 4.307466 4.243383 5.305602 5.282746 44 H 9.823136 8.485842 10.599435 9.368137 10.394030 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358876 3.320355 0.000000 34 H 9.900554 2.562852 1.772888 0.000000 35 H 8.158457 3.051447 4.241223 4.684679 0.000000 36 H 9.896355 2.503584 4.718167 4.514454 1.770872 37 H 8.971623 2.478919 4.893470 4.822192 1.768348 38 H 8.703026 4.021760 2.542107 3.481321 3.451789 39 H 10.411927 4.275005 4.487700 4.651918 3.447658 40 H 13.897039 4.515762 6.118434 4.701824 6.461019 41 H 12.878493 5.762680 6.552195 6.205037 5.489094 42 H 11.953014 4.685816 3.631672 2.541022 6.706781 43 H 6.615913 5.155741 4.595147 5.162642 5.902274 44 H 11.418215 6.842988 4.766721 5.174416 7.102119 45 H 4.570566 6.835337 5.862782 6.895503 6.658318 46 H 4.585396 5.543561 4.555987 5.982274 3.686172 47 H 2.667186 8.938091 7.672353 8.974622 8.124952 48 H 2.667297 8.013402 6.746944 8.315245 5.951601 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932974 4.791237 0.000000 39 H 3.055444 4.604974 2.384973 0.000000 40 H 4.984595 6.186037 5.968009 4.938623 0.000000 41 H 4.434146 6.199482 4.709915 2.494029 4.285751 42 H 6.207937 6.989140 4.556789 5.337901 4.230142 43 H 6.830523 5.666491 6.564202 8.234049 9.338790 44 H 7.101544 8.264567 3.739658 4.574169 6.584459 45 H 7.985994 6.764698 7.383925 9.193949 11.159234 46 H 5.410261 4.810032 4.430526 5.916684 9.453737 47 H 9.686116 8.518124 8.764758 10.624370 13.251014 48 H 7.716490 7.081001 6.490603 7.973155 11.870857 41 42 43 44 45 41 H 0.000000 42 H 6.128156 0.000000 43 H 10.392410 7.465822 0.000000 44 H 5.474079 4.155702 9.290466 0.000000 45 H 11.551914 9.162436 2.247666 10.213660 0.000000 46 H 8.373052 8.100826 4.775002 7.773725 4.281633 47 H 13.082143 11.136995 4.691922 11.499534 2.448973 48 H 10.396488 10.303112 6.323591 9.414902 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899110 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7662275604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7264080775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2693 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3044 368. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003232 -0.000002009 2 9 0.000000400 -0.000003499 -0.000000836 3 9 0.000000152 -0.000000141 -0.000000635 4 8 -0.000000266 0.000001451 0.000000584 5 7 -0.000000665 -0.000001788 0.000003021 6 7 0.000000240 0.000000134 -0.000001407 7 7 -0.000000874 -0.000000201 0.000004034 8 7 -0.000001152 -0.000002334 0.000005196 9 7 -0.000000334 0.000005071 0.000000454 10 6 -0.000000076 -0.000000300 0.000000087 11 6 0.000000533 -0.000000829 -0.000001858 12 6 -0.000000167 -0.000001887 0.000001370 13 6 0.000000105 -0.000000258 -0.000000194 14 6 0.000000655 0.000001076 -0.000003132 15 6 0.000000413 -0.000001043 -0.000001798 16 6 0.000000269 -0.000001794 -0.000000676 17 6 -0.000000105 0.000001383 0.000000120 18 6 0.000000411 -0.000000637 -0.000001252 19 6 0.000000253 -0.000001877 -0.000000742 20 6 -0.000000021 0.000001459 -0.000000040 21 6 -0.000000645 -0.000003010 0.000003566 22 6 0.000000480 -0.000002455 -0.000001643 23 6 0.000000123 -0.000000212 -0.000000401 24 6 0.000000183 0.000000568 -0.000000959 25 6 -0.000001128 -0.000000613 0.000005214 26 6 0.000000330 -0.000000028 -0.000000975 27 6 0.000000015 0.000002474 -0.000000632 28 6 0.000000152 0.000001086 -0.000000805 29 6 0.000000021 0.000003651 -0.000000077 30 6 -0.000000082 0.000002913 -0.000000239 31 6 -0.000000610 0.000004075 0.000000331 32 1 0.000000718 -0.000001874 -0.000002486 33 1 -0.000000293 -0.000001667 0.000001673 34 1 0.000000011 -0.000003235 0.000000742 35 1 0.000000473 0.000002225 -0.000002635 36 1 0.000000675 0.000001319 -0.000003264 37 1 0.000001003 0.000000728 -0.000004504 38 1 -0.000000539 0.000001457 0.000001896 39 1 -0.000000247 0.000002613 0.000000434 40 1 0.000000446 -0.000003110 -0.000001090 41 1 -0.000000214 0.000002704 0.000000173 42 1 -0.000000473 -0.000004331 0.000003075 43 1 0.000000588 -0.000003423 -0.000001687 44 1 -0.000001482 0.000000396 0.000006289 45 1 0.000000386 -0.000001533 -0.000001318 46 1 -0.000000074 0.000002980 -0.000000485 47 1 0.000000077 0.000000515 -0.000000681 48 1 -0.000000349 0.000005036 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000050 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= 5.00D-11 DEPred=-1.51D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.88622922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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 0.000189 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.712047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568431 2.601306 2 9 0 -3.556842 -0.948636 1.732519 3 9 0 -6.924161 -0.956245 -1.508454 4 8 0 -0.782460 0.317875 -1.213052 5 7 0 -2.185528 1.986131 0.811776 6 7 0 1.563814 -1.043255 0.235934 7 7 0 -1.977175 2.728119 -0.296790 8 7 0 -3.800004 3.456465 0.806321 9 7 0 8.661256 0.770447 -1.745199 10 6 0 -1.503147 -0.183671 -0.114872 11 6 0 -0.863787 -1.545498 0.272744 12 6 0 -1.377449 0.813520 1.056473 13 6 0 -2.968396 -0.395093 -0.486708 14 6 0 -0.773879 -2.473132 -0.935626 15 6 0 0.492093 -1.363900 0.888211 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407396 -0.218016 -1.795945 18 6 0 2.656649 -0.934449 1.064376 19 6 0 -5.260751 -0.965012 0.137135 20 6 0 -4.734524 -0.403549 -2.158111 21 6 0 -3.281079 2.423668 1.445408 22 6 0 2.397086 -1.182576 2.384958 23 6 0 -5.637956 -0.774191 -1.180011 24 6 0 3.953445 -0.572926 0.482732 25 6 0 -2.970389 3.596938 -0.251953 26 6 0 5.120811 -0.537408 1.252835 27 6 0 4.031235 -0.254639 -0.876973 28 6 0 6.331912 -0.191560 0.686066 29 6 0 5.237734 0.091869 -1.455185 30 6 0 6.396817 0.125687 -0.674850 31 6 0 7.646049 0.481574 -1.265324 32 1 0 -1.518432 -1.986320 1.025289 33 1 0 -0.334425 1.113633 1.139841 34 1 0 -1.701182 0.378221 1.996740 35 1 0 -0.098824 -2.050041 -1.675077 36 1 0 -1.754759 -2.608259 -1.388269 37 1 0 -0.394634 -3.447272 -0.632343 38 1 0 -1.022495 1.255027 -1.303288 39 1 0 -2.679142 0.066385 -2.540511 40 1 0 -5.972093 -1.251223 0.896113 41 1 0 -5.068055 -0.265306 -3.175538 42 1 0 -3.649209 1.970909 2.350773 43 1 0 3.071658 -1.160810 3.223311 44 1 0 -3.091774 4.355836 -1.006494 45 1 0 5.088282 -0.786943 2.303818 46 1 0 3.129389 -0.282489 -1.469860 47 1 0 7.228778 -0.167840 1.287718 48 1 0 5.289334 0.337098 -2.506086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431879 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.521002 4.240004 6.279422 0.000000 5 N 4.941975 3.367659 6.041166 2.975164 0.000000 6 N 2.557707 5.335713 8.665805 3.075262 4.854517 7 N 5.853844 4.486866 6.286123 2.841858 1.350139 8 N 7.008937 4.507980 5.881373 4.799394 2.183677 9 N 9.329282 12.819192 15.682562 9.469518 11.210207 10 C 3.787830 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344133 2.384610 3.809194 12 C 3.544487 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411268 2.822972 14 C 3.954014 4.145837 6.360428 2.804775 4.993114 15 C 1.743645 4.156822 7.804550 2.977945 4.289313 16 C 5.209072 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741757 3.626490 18 C 2.533757 6.249327 9.920275 4.310738 5.660413 19 C 6.519263 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127033 4.585650 21 C 5.786125 3.395719 5.781103 4.212465 1.339089 22 C 1.710648 5.994135 10.104233 5.030560 5.789297 23 C 7.460999 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622830 11.064993 5.108621 6.659131 25 C 6.973051 4.994426 6.159755 4.057462 2.083800 26 C 4.693867 8.700624 12.364526 6.454511 7.742440 27 C 4.962487 8.054191 10.995987 4.859257 6.820635 28 C 6.064792 9.972747 13.458237 7.381088 8.792322 29 C 6.276921 9.412155 12.207091 6.029298 7.989503 30 C 6.749112 10.296840 13.390815 7.201987 8.906624 31 C 8.172087 11.684918 14.643000 8.430261 10.160607 32 H 2.789245 2.394175 6.058284 3.295625 4.033730 33 H 3.239397 3.871458 7.397464 2.523899 2.072549 34 H 3.183854 2.296483 6.430139 3.339230 2.055263 35 H 4.385294 4.978222 6.914432 2.507559 5.179716 36 H 4.821293 3.967513 5.428287 3.088419 5.112159 37 H 3.909531 4.672827 7.043260 3.829356 5.900394 38 H 5.132297 4.527158 6.305670 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328691 3.894472 40 H 6.937045 2.573825 2.602958 5.817468 4.982535 41 H 8.298029 5.180707 2.588763 4.749502 5.410785 42 H 5.647607 2.985718 5.846980 4.863293 2.123937 43 H 2.442976 6.797388 11.061096 6.059872 6.584584 44 H 7.926608 5.987980 6.569427 4.656256 3.121360 45 H 4.423413 8.665488 12.604002 6.932143 7.926187 46 H 4.890310 7.443431 10.076175 3.965974 6.212958 47 H 6.762500 10.822989 14.448040 8.406528 9.669295 48 H 7.097244 9.893114 12.322234 6.207978 8.342726 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588682 10.913597 13.000306 0.000000 10 C 3.204403 2.955726 4.401675 10.338443 0.000000 11 C 2.479283 4.452843 5.824578 10.008104 1.553577 12 C 3.573783 2.420059 3.593955 10.422419 1.543450 13 C 4.635003 3.282231 4.147047 11.755471 1.526406 14 C 2.980253 5.376713 6.881274 10.009895 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.504000 4.073999 4.243758 12.872231 2.558087 17 C 5.433459 3.601764 4.519706 12.109170 2.540344 18 C 1.375662 6.061312 7.812496 6.845121 4.388416 19 C 6.825728 4.960784 4.704365 14.155468 3.846244 20 C 6.768289 4.568899 4.955895 13.453464 3.829487 21 C 6.079093 2.197296 1.320752 12.471266 3.520473 22 C 2.309125 6.451315 7.900426 7.753214 4.739069 23 C 7.344575 5.142720 5.022154 14.393499 4.310438 24 C 2.447950 6.832043 8.743951 5.378830 5.503004 25 C 6.506029 1.320352 1.352013 12.062919 4.057659 26 C 3.733926 7.965326 9.784240 4.820108 6.772929 27 C 2.819334 6.733086 8.828028 4.820966 5.587058 28 C 4.864439 8.861798 10.769321 3.501764 7.875895 29 C 4.200724 7.768308 9.905333 3.502154 6.878360 30 C 5.055084 8.777205 10.828809 2.586319 7.925825 31 C 6.447671 9.929324 12.006408 1.159471 9.245208 32 H 3.318538 4.917751 5.905712 10.904193 2.133013 33 H 3.012063 2.714609 4.196467 9.453228 2.150165 34 H 3.972560 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315891 7.083621 9.203211 2.808861 36 H 4.012505 5.451396 6.766101 10.956114 2.750177 37 H 3.220049 6.383767 7.831212 10.051704 3.485350 38 H 3.786858 2.023475 4.124480 9.705933 1.926969 39 H 5.190628 3.551320 4.893901 11.390033 2.707253 40 H 7.567627 5.763467 5.185399 15.006618 4.704597 41 H 7.498334 5.176999 5.595957 13.842421 4.699245 42 H 6.382267 3.221592 2.148243 13.029415 3.914997 43 H 3.348409 7.280494 8.624431 7.723953 5.746922 44 H 7.236595 2.096538 2.144005 12.309931 4.891406 45 H 4.094352 8.309001 9.962462 5.620155 7.047051 46 H 2.437114 6.042918 8.196174 5.637911 4.827644 47 H 5.827901 9.779919 11.619009 3.482953 8.843869 48 H 4.827375 7.962419 10.164574 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483207 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659718 4.396522 5.859855 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853582 5.815362 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431655 5.994499 5.375218 22 C 3.902108 4.471731 6.136366 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158039 6.496368 24 C 4.918914 5.538036 6.991661 5.288679 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640101 8.275357 6.579040 4.716044 27 C 5.191282 5.842349 7.011909 5.292852 4.107537 28 C 7.333626 7.783421 9.376170 7.637259 5.959760 29 C 6.549447 7.112654 8.277418 6.556574 5.489251 30 C 7.510470 7.994360 9.381568 7.631563 6.287113 31 C 8.882116 9.323328 10.679009 8.929400 7.695620 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715527 1.085537 2.893330 4.193909 3.012355 35 H 2.152612 4.158874 3.519306 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735695 39 H 3.715923 3.897552 2.124791 3.557363 4.884524 40 H 5.154608 5.039805 3.415750 5.645330 6.465172 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943875 2.859311 3.756697 6.230365 5.514565 43 H 4.933716 5.328012 7.129714 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334650 6.776653 8.535259 6.906676 4.843736 46 H 4.536222 5.281589 6.177560 4.507752 3.699362 47 H 8.271501 8.665084 10.352903 8.619754 6.853692 48 H 7.009062 7.573955 8.532531 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742949 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408841 4.183397 6.832185 4.136886 4.805310 22 C 6.630143 7.218194 1.368531 7.983890 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713644 1.466523 9.229008 9.082046 25 C 4.524884 4.138690 7.343687 5.119427 4.769644 26 C 9.089196 9.062416 2.503048 10.450094 10.429770 27 C 8.086091 7.495271 2.473957 9.374116 8.860137 28 C 10.280446 10.050632 3.768628 11.631397 11.428049 29 C 9.401579 8.657391 3.750135 10.671020 10.009270 30 C 10.425310 9.874086 4.258832 11.736602 11.242193 31 C 11.767860 11.088265 5.685660 13.063116 12.444240 32 H 2.762137 3.828112 4.305725 3.979552 4.794001 33 H 4.117597 4.453681 3.625860 5.440117 5.704314 34 H 2.948120 4.201324 4.645762 4.234730 5.203375 35 H 4.561420 3.783857 4.042498 5.577355 4.943073 36 H 3.386628 2.934394 5.317672 4.161621 3.785816 37 H 4.563280 4.567144 4.301565 5.516594 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154607 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636194 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350055 4.695225 7.061145 4.014586 5.210182 43 H 7.542378 8.249844 2.210084 8.887737 9.511553 44 H 5.392710 4.652201 8.082078 5.858650 5.164940 45 H 9.207324 9.450305 2.733278 10.574909 10.795523 46 H 7.330120 6.545231 2.659114 8.569873 7.894902 47 H 11.206168 11.074281 4.641329 12.567723 12.451904 48 H 9.742648 8.743315 4.614765 10.953830 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791856 0.000000 23 C 4.761721 8.799868 0.000000 24 C 7.889528 2.532270 9.736539 0.000000 25 C 2.086653 7.655510 5.204226 8.115849 0.000000 26 C 8.910489 3.019375 11.032945 1.398951 9.210034 27 C 8.126298 3.764532 9.687880 1.398626 8.015487 28 C 9.991277 4.399001 12.128456 2.417414 10.087884 29 C 9.296284 4.943702 10.913588 2.418030 9.005918 30 C 10.170441 5.203059 12.078937 2.792511 9.998648 31 C 11.424619 6.606479 13.343501 4.219359 11.110408 32 H 4.767748 4.222083 4.827326 5.677455 5.908663 33 H 3.239187 3.779424 6.088762 4.654256 3.879716 34 H 2.642706 4.402568 5.188254 5.930575 4.126456 35 H 6.314922 4.844166 5.705687 4.822748 6.493038 36 H 5.973245 5.788577 4.299581 6.342462 6.424440 37 H 6.864149 4.693255 5.910815 5.330201 7.510000 38 H 3.744629 5.589150 5.043352 5.593859 3.222444 39 H 4.669760 7.182495 3.363348 7.317099 4.217479 40 H 4.587821 8.500854 2.156269 9.957273 5.816610 41 H 5.637109 9.353546 2.136792 9.739868 5.278681 42 H 1.077124 6.819334 4.894602 8.231709 3.143079 43 H 7.507775 1.076271 9.767093 2.938355 8.439192 44 H 3.127448 8.503149 5.729776 8.726144 1.077030 45 H 9.005059 2.721332 11.277828 2.156388 9.523264 46 H 7.544281 4.025674 8.785904 2.139168 7.330794 47 H 10.825797 5.057556 13.115266 3.397043 10.980308 48 H 9.665405 5.881906 11.063412 3.397907 9.161370 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700728 4.999869 6.808046 6.231141 7.041218 34 H 6.923248 6.443551 8.159236 7.755407 8.531047 35 H 6.172951 4.573602 7.098121 5.754562 6.922976 36 H 7.650969 6.267271 8.691234 7.496008 8.627376 37 H 6.514701 5.462697 7.588431 6.702697 7.674089 38 H 6.891066 5.291599 7.754834 6.369182 7.531038 39 H 8.694441 6.920952 9.574781 7.990964 9.265918 40 H 11.121569 10.208016 12.351338 11.532247 12.544072 41 H 11.112943 9.385126 12.036472 10.454495 11.740936 42 H 9.187512 8.623261 10.347478 9.848546 10.652787 43 H 2.910401 4.307466 4.243385 5.305602 5.282747 44 H 9.823184 8.485901 10.599501 9.368214 10.394109 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358964 3.320347 0.000000 34 H 9.900630 2.562844 1.772888 0.000000 35 H 8.158433 3.051447 4.241239 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514445 1.770872 37 H 8.971570 2.478920 4.893476 4.822192 1.768347 38 H 8.703064 4.021760 2.542107 3.481320 3.451792 39 H 10.411919 4.275018 4.487696 4.651913 3.447648 40 H 13.897057 4.515766 6.118435 4.701824 6.460992 41 H 12.878477 5.762695 6.552191 6.205031 5.489072 42 H 11.953122 4.685807 3.631676 2.541024 6.706769 43 H 6.615914 5.155744 4.595143 5.162664 5.902280 44 H 11.418307 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835336 5.862831 6.895559 6.658310 46 H 4.585395 5.543560 4.556062 5.982330 3.686152 47 H 2.667185 8.938089 7.672424 8.974692 8.124937 48 H 2.667297 8.013399 6.747033 8.315314 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791241 0.000000 39 H 3.055465 4.604983 2.384968 0.000000 40 H 4.984561 6.186021 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207911 6.989129 4.556783 5.337875 4.230126 43 H 6.830526 5.666494 6.564180 8.234037 9.338815 44 H 7.101548 8.264566 3.739655 4.574152 6.584472 45 H 7.985982 6.764670 7.383932 9.193942 11.159260 46 H 5.410246 4.809992 4.430558 5.916675 9.453742 47 H 9.686098 8.518082 8.764780 10.624363 13.251040 48 H 7.716469 7.080950 6.490647 7.973147 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392407 7.465858 0.000000 44 H 5.474066 4.155701 9.290454 0.000000 45 H 11.551910 9.162516 2.247669 10.213699 0.000000 46 H 8.373035 8.100891 4.775002 7.773779 4.281633 47 H 13.082135 11.137097 4.691925 11.499602 2.448973 48 H 10.396468 10.303202 6.323591 9.414988 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649829104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251634217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2781 2559. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003408 -0.000002009 2 9 0.000000422 -0.000003453 -0.000000874 3 9 0.000000198 -0.000000133 -0.000000571 4 8 -0.000000125 0.000001314 0.000000679 5 7 -0.000000346 -0.000001852 0.000002904 6 7 0.000000464 0.000000204 -0.000001280 7 7 -0.000000988 -0.000000020 0.000003756 8 7 -0.000000773 -0.000002228 0.000004994 9 7 -0.000000373 0.000005151 0.000000477 10 6 0.000000161 -0.000000322 -0.000000149 11 6 0.000000448 -0.000000475 -0.000001926 12 6 -0.000000190 -0.000001979 0.000001319 13 6 0.000000083 -0.000000264 -0.000000134 14 6 0.000000706 0.000000967 -0.000003190 15 6 0.000000591 -0.000001036 -0.000001799 16 6 0.000000183 -0.000001944 -0.000000360 17 6 -0.000000242 0.000001332 -0.000000087 18 6 0.000000287 -0.000000572 -0.000001560 19 6 0.000000223 -0.000001820 -0.000000818 20 6 -0.000000115 0.000001391 0.000000023 21 6 -0.000001059 -0.000002800 0.000003896 22 6 0.000000636 -0.000002462 -0.000001780 23 6 0.000000118 -0.000000122 -0.000000622 24 6 0.000000185 0.000000598 -0.000000909 25 6 -0.000001283 -0.000000760 0.000005358 26 6 0.000000041 -0.000000154 -0.000001081 27 6 -0.000000047 0.000002404 -0.000000329 28 6 0.000000003 0.000001040 -0.000000465 29 6 -0.000000349 0.000003579 -0.000000222 30 6 -0.000000046 0.000002977 -0.000000242 31 6 -0.000000241 0.000004080 0.000000168 32 1 0.000000597 -0.000001873 -0.000002365 33 1 -0.000000267 -0.000001622 0.000001660 34 1 -0.000000026 -0.000003288 0.000000890 35 1 0.000000494 0.000002250 -0.000002633 36 1 0.000000670 0.000001332 -0.000003261 37 1 0.000001003 0.000000731 -0.000004505 38 1 -0.000000544 0.000001430 0.000001969 39 1 -0.000000250 0.000002569 0.000000459 40 1 0.000000424 -0.000003089 -0.000001068 41 1 -0.000000171 0.000002697 0.000000216 42 1 -0.000000456 -0.000004395 0.000003185 43 1 0.000000587 -0.000003392 -0.000001660 44 1 -0.000001467 0.000000334 0.000006314 45 1 0.000000424 -0.000001500 -0.000001367 46 1 -0.000000027 0.000002961 -0.000000513 47 1 0.000000171 0.000000550 -0.000000643 48 1 -0.000000326 0.000005074 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000078 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.96D-11 DEPred=-1.71D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.03473765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.338586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744612 -1.568526 2.601277 2 9 0 -3.556821 -0.948598 1.732535 3 9 0 -6.924194 -0.956194 -1.508383 4 8 0 -0.782465 0.317826 -1.213096 5 7 0 -2.185469 1.986124 0.811744 6 7 0 1.563800 -1.043277 0.235921 7 7 0 -1.977135 2.728092 -0.296839 8 7 0 -3.799909 3.456498 0.806323 9 7 0 8.661225 0.770578 -1.745137 10 6 0 -1.503142 -0.183698 -0.114900 11 6 0 -0.863799 -1.545532 0.272719 12 6 0 -1.377406 0.813500 1.056435 13 6 0 -2.968402 -0.395100 -0.486710 14 6 0 -0.773901 -2.473170 -0.935649 15 6 0 0.492081 -1.363949 0.888188 16 6 0 -3.929418 -0.769869 0.444923 17 6 0 -3.407419 -0.218038 -1.795943 18 6 0 2.656633 -0.934484 1.064369 19 6 0 -5.260757 -0.964966 0.137179 20 6 0 -4.734557 -0.403552 -2.158085 21 6 0 -3.280988 2.423696 1.445407 22 6 0 2.397070 -1.182652 2.384943 23 6 0 -5.637980 -0.774159 -1.179964 24 6 0 3.953426 -0.572929 0.482738 25 6 0 -2.970327 3.596935 -0.251981 26 6 0 5.120781 -0.537378 1.252855 27 6 0 4.031223 -0.254642 -0.876966 28 6 0 6.331880 -0.191497 0.686100 29 6 0 5.237719 0.091898 -1.455165 30 6 0 6.396792 0.125750 -0.674815 31 6 0 7.646021 0.481673 -1.265274 32 1 0 -1.518451 -1.986345 1.025264 33 1 0 -0.334375 1.113594 1.139779 34 1 0 -1.701129 0.378215 1.996712 35 1 0 -0.098832 -2.050092 -1.675096 36 1 0 -1.754780 -2.608278 -1.388299 37 1 0 -0.394676 -3.447316 -0.632362 38 1 0 -1.022489 1.254979 -1.303338 39 1 0 -2.679172 0.066337 -2.540525 40 1 0 -5.972093 -1.251150 0.896173 41 1 0 -5.068100 -0.265321 -3.175509 42 1 0 -3.649099 1.970959 2.350791 43 1 0 3.071641 -1.160904 3.223298 44 1 0 -3.091718 4.355826 -1.006529 45 1 0 5.088247 -0.786908 2.303839 46 1 0 3.129385 -0.282518 -1.469864 47 1 0 7.228737 -0.167749 1.287764 48 1 0 5.289325 0.337127 -2.506065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.722089 4.673629 0.000000 4 O 4.521031 4.240003 6.279423 0.000000 5 N 4.941997 3.367649 6.041170 2.975167 0.000000 6 N 2.557707 5.335689 8.665807 3.075257 4.854468 7 N 5.853880 4.486850 6.286111 2.841856 1.350139 8 N 7.008951 4.507974 5.881400 4.799405 2.183677 9 N 9.329281 12.819143 15.682572 9.469495 11.210083 10 C 3.787844 2.866301 5.650340 1.406036 2.456088 11 C 2.830141 3.120859 6.344133 2.384609 3.809193 12 C 3.544509 2.883046 6.362151 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822976 14 C 3.953999 4.145862 6.360451 2.804765 4.993116 15 C 1.743645 4.156807 7.804546 2.977957 4.289301 16 C 5.209056 1.352301 3.580335 3.719599 3.281983 17 C 6.196670 3.606410 3.604895 2.741759 3.626502 18 C 2.533757 6.249292 9.920270 4.310744 5.660364 19 C 6.519243 2.334273 2.339866 4.850144 4.315248 20 C 7.350509 4.101349 2.349901 4.127036 4.585661 21 C 5.786132 3.395718 5.781131 4.212475 1.339090 22 C 1.710648 5.994099 10.104218 5.030582 5.789279 23 C 7.460984 3.583895 1.339904 4.976902 4.848288 24 C 3.971890 7.622790 11.064993 5.108616 6.659056 25 C 6.973079 4.994412 6.159756 4.057467 2.083800 26 C 4.693865 8.700573 12.364516 6.454502 7.742347 27 C 4.962487 8.054159 10.996000 4.859248 6.820560 28 C 6.064790 9.972694 13.458232 7.381074 8.792215 29 C 6.276921 9.412119 12.207107 6.029283 7.989411 30 C 6.749111 10.296794 13.390821 7.201969 8.906517 31 C 8.172086 11.684871 14.643009 8.430240 10.160491 32 H 2.789237 2.394181 6.058269 3.295623 4.033734 33 H 3.239438 3.871454 7.397466 2.523896 2.072550 34 H 3.183857 2.296479 6.430143 3.339230 2.055263 35 H 4.385279 4.978245 6.914475 2.507555 5.179717 36 H 4.821283 3.967555 5.428318 3.088394 5.112163 37 H 3.909508 4.672846 7.043274 3.829351 5.900394 38 H 5.132333 4.527153 6.305667 0.971603 2.522036 39 H 6.390086 4.478773 4.486769 2.328694 3.894488 40 H 6.937019 2.573826 2.602957 5.817469 4.982529 41 H 8.298025 5.180707 2.588764 4.749505 5.410799 42 H 5.647600 2.985728 5.847024 4.863304 2.123937 43 H 2.442976 6.797349 11.061076 6.059897 6.584571 44 H 7.926641 5.987963 6.569420 4.656261 3.121360 45 H 4.423411 8.665433 12.603984 6.932136 7.926096 46 H 4.890312 7.443411 10.076198 3.965969 6.212901 47 H 6.762498 10.822930 14.448029 8.406512 9.669180 48 H 7.097244 9.893084 12.322260 6.207960 8.342637 6 7 8 9 10 6 N 0.000000 7 N 5.200508 0.000000 8 N 7.024436 2.251677 0.000000 9 N 7.588683 10.913484 13.000153 0.000000 10 C 3.204385 2.955722 4.401683 10.338408 0.000000 11 C 2.479284 4.452839 5.824584 10.008106 1.553576 12 C 3.573732 2.420059 3.593955 10.422320 1.543451 13 C 4.634995 3.282224 4.147065 11.755452 1.526407 14 C 2.980271 5.376707 6.881290 10.009934 2.539114 15 C 1.294938 4.924034 6.454811 8.844520 2.525885 16 C 5.503987 4.073985 4.243767 12.872204 2.558087 17 C 5.433462 3.601764 4.519740 12.109175 2.540345 18 C 1.375662 6.061283 7.812441 6.845121 4.388403 19 C 6.825721 4.960769 4.704378 14.155452 3.846244 20 C 6.768294 4.568896 4.955933 13.453478 3.829488 21 C 6.079040 2.197296 1.320752 12.471120 3.520483 22 C 2.309125 6.451320 7.900398 7.753213 4.739069 23 C 7.344575 5.142709 5.022180 14.393502 4.310439 24 C 2.447950 6.831986 8.743866 5.378830 5.502982 25 C 6.505991 1.320352 1.352012 12.062786 4.057661 26 C 3.733926 7.965253 9.784127 4.820109 6.772903 27 C 2.819333 6.733024 8.827947 4.820966 5.587037 28 C 4.864440 8.861709 10.769190 3.501764 7.875864 29 C 4.200723 7.768227 9.905230 3.502154 6.878334 30 C 5.055084 8.777112 10.828682 2.586320 7.925795 31 C 6.447672 9.929219 12.006266 1.159471 9.245176 32 H 3.318541 4.917750 5.905719 10.904199 2.133013 33 H 3.011997 2.714615 4.196464 9.453107 2.150164 34 H 3.972504 3.295220 3.911231 11.024235 2.194049 35 H 2.725805 5.315887 7.083639 9.203244 2.808865 36 H 4.012517 5.451383 6.766123 10.956147 2.750174 37 H 3.220085 6.383762 7.831224 10.051778 3.485350 38 H 3.786845 2.023475 4.124489 9.705883 1.926968 39 H 5.190636 3.551328 4.893939 11.390048 2.707253 40 H 7.567617 5.763449 5.185403 15.006595 4.704598 41 H 7.498344 5.177000 5.596001 13.842450 4.699246 42 H 6.382210 3.221593 2.148243 13.029260 3.915011 43 H 3.348408 7.280507 8.624405 7.723951 5.746924 44 H 7.236563 2.096538 2.144005 12.309801 4.891406 45 H 4.094354 8.308933 9.962347 5.620155 7.047026 46 H 2.437112 6.042872 8.196120 5.637911 4.827629 47 H 5.827902 9.779823 11.618863 3.482954 8.843837 48 H 4.827374 7.962338 10.164475 3.483763 7.219871 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890349 3.055447 0.000000 15 C 1.500062 2.874817 3.847590 2.481827 0.000000 16 C 3.166911 3.064926 1.389944 3.842460 4.483198 17 C 3.537174 3.649805 1.392184 3.572274 4.870705 18 C 3.659717 4.396473 5.859846 4.258660 2.213767 19 C 4.437192 4.369026 2.443129 4.853609 5.815355 20 C 4.711230 4.804666 2.431639 4.632975 6.125348 21 C 4.792992 2.523421 3.431676 5.994515 5.375202 22 C 3.902107 4.471713 6.136360 4.769363 2.429429 23 C 5.049565 5.067014 2.784050 5.158061 6.496364 24 C 4.918915 5.537967 6.991648 5.288701 3.573655 25 C 5.581911 3.463648 3.998931 6.491368 6.156186 26 C 6.147540 6.640022 8.275338 6.579067 4.716044 27 C 5.191283 5.842280 7.011902 5.292875 4.107537 28 C 7.333627 7.783332 9.376149 7.637291 5.959760 29 C 6.549449 7.112575 8.277408 6.556603 5.489251 30 C 7.510472 7.994272 9.381552 7.631596 6.287114 31 C 8.882118 9.323233 10.678992 8.929436 7.695621 32 H 1.090509 2.803569 2.630681 2.153262 2.109124 33 H 2.846584 1.088539 3.443795 4.167189 2.623842 34 H 2.715525 1.085537 2.893334 4.193911 3.012330 35 H 2.152612 4.158867 3.519331 1.086965 2.718529 36 H 2.163852 4.222286 2.680279 1.088701 3.432074 37 H 2.157784 4.687467 3.995160 1.088465 2.727422 38 H 3.217452 2.426808 2.678846 3.754475 3.735705 39 H 3.715917 3.897559 2.124791 3.557355 4.884530 40 H 5.154612 5.039803 3.415750 5.645362 6.465163 41 H 5.586176 5.717904 3.413973 5.322754 6.973968 42 H 4.943884 2.859311 3.756727 6.230388 5.514543 43 H 4.933715 5.328000 7.129707 5.814385 3.485411 44 H 6.436313 4.443282 4.780870 7.211968 7.010662 45 H 6.334652 6.776576 8.535236 6.906702 4.843737 46 H 4.536223 5.281534 6.177561 4.507769 3.699362 47 H 8.271502 8.664991 10.352878 8.619788 6.853692 48 H 7.009064 7.573879 8.532526 6.864887 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617165 6.742952 0.000000 19 C 1.380302 2.780238 7.971554 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408854 4.183430 6.832123 4.136904 4.805346 22 C 6.630121 7.218197 1.368531 7.983868 8.491536 23 C 2.357851 2.379937 8.594378 1.383318 1.382115 24 C 7.885394 7.713648 1.466522 9.228991 9.082052 25 C 4.524876 4.138706 7.343650 5.119419 4.769658 26 C 9.089164 9.062414 2.503048 10.450068 10.429770 27 C 8.086078 7.495282 2.473957 9.374111 8.860155 28 C 10.280414 10.050631 3.768628 11.631371 11.428052 29 C 9.401562 8.657402 3.750135 10.671013 10.009288 30 C 10.425284 9.874091 4.258832 11.736586 11.242205 31 C 11.767834 11.088271 5.685660 13.063100 12.444254 32 H 2.762131 3.828096 4.305725 3.979543 4.793983 33 H 4.117595 4.453685 3.625802 5.440116 5.704318 34 H 2.948121 4.201330 4.645700 4.234731 5.203382 35 H 4.561451 3.783883 4.042504 5.577393 4.943107 36 H 3.386665 2.934389 5.317681 4.161663 3.785823 37 H 4.563296 4.567141 4.301594 5.516612 5.516058 38 H 3.950526 2.846107 4.892415 4.996615 4.154607 39 H 3.342941 1.079637 6.516726 3.859828 2.142817 40 H 2.146574 3.859062 8.636173 1.078875 3.402706 41 H 3.828667 2.159468 8.837185 3.391242 1.079588 42 H 3.350082 4.695265 7.061071 4.014620 5.210229 43 H 7.542353 8.249848 2.210084 8.887709 9.511550 44 H 5.392699 4.652211 8.082049 5.858636 5.164947 45 H 9.207287 9.450299 2.733278 10.574876 10.795517 46 H 7.330117 6.545249 2.659114 8.569878 7.894927 47 H 11.206130 11.074276 4.641328 12.567692 12.451903 48 H 9.742637 8.743331 4.614765 10.953831 10.057231 21 22 23 24 25 21 C 0.000000 22 C 6.791820 0.000000 23 C 4.761750 8.799855 0.000000 24 C 7.889438 2.532269 9.736536 0.000000 25 C 2.086654 7.655505 5.204228 8.115783 0.000000 26 C 8.910374 3.019372 11.032933 1.398951 9.209946 27 C 8.126213 3.764533 9.687889 1.398626 8.015420 28 C 9.991146 4.398998 12.128447 2.417414 10.087777 29 C 9.296180 4.943702 10.913598 2.418030 9.005829 30 C 10.170316 5.203058 12.078938 2.792512 9.998541 31 C 11.424481 6.606478 13.343503 4.219359 11.110286 32 H 4.767758 4.222079 4.827312 5.677457 5.908664 33 H 3.239183 3.779414 6.088764 4.654170 3.879719 34 H 2.642704 4.402529 5.188259 5.930496 4.126456 35 H 6.314938 4.844161 5.705726 4.822765 6.493047 36 H 5.973271 5.788577 4.299609 6.342479 6.424441 37 H 6.864161 4.693259 5.910827 5.330248 7.510003 38 H 3.744638 5.589172 5.043349 5.593840 3.222449 39 H 4.669795 7.182509 3.363347 7.317112 4.217503 40 H 4.587832 8.500824 2.156269 9.957250 5.816596 41 H 5.637148 9.353549 2.136792 9.739883 5.278701 42 H 1.077124 6.819280 4.894645 8.231608 3.143080 43 H 7.507739 1.076271 9.767076 2.938354 8.439192 44 H 3.127449 8.503152 5.729771 8.726087 1.077030 45 H 9.004942 2.721328 11.277809 2.156389 9.523177 46 H 7.544222 4.025675 8.785923 2.139168 7.330749 47 H 10.825653 5.057553 13.115252 3.397043 10.980190 48 H 9.665307 5.881906 11.063430 3.397907 9.161282 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116875 8.060038 7.491159 8.366737 33 H 5.700634 4.999778 6.807939 6.231038 7.041108 34 H 6.923156 6.443477 8.159136 7.755324 8.530951 35 H 6.172971 4.573621 7.098147 5.754587 6.923004 36 H 7.650992 6.267288 8.691262 7.496030 8.627404 37 H 6.514757 5.462745 7.588495 6.702754 7.674154 38 H 6.891041 5.291575 7.754799 6.369146 7.530998 39 H 8.694451 6.920972 9.574792 7.990984 9.265933 40 H 11.121536 10.208006 12.351305 11.532235 12.544049 41 H 11.112953 9.385153 12.036487 10.454525 11.740960 42 H 9.187383 8.623170 10.347335 9.848436 10.652653 43 H 2.910396 4.307467 4.243381 5.305602 5.282745 44 H 9.823105 8.485841 10.599402 9.368131 10.394007 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358847 3.320358 0.000000 34 H 9.900529 2.562855 1.772888 0.000000 35 H 8.158465 3.051447 4.241217 4.684678 0.000000 36 H 9.896363 2.503585 4.718164 4.514457 1.770872 37 H 8.971641 2.478918 4.893468 4.822192 1.768348 38 H 8.703018 4.021759 2.542108 3.481321 3.451788 39 H 10.411934 4.275000 4.487701 4.651920 3.447664 40 H 13.897034 4.515761 6.118433 4.701824 6.461031 41 H 12.878504 5.762675 6.552196 6.205038 5.489104 42 H 11.952976 4.685823 3.631669 2.541022 6.706789 43 H 6.615912 5.155740 4.595142 5.162628 5.902273 44 H 11.418189 6.842988 4.766722 5.174416 7.102122 45 H 4.570566 6.835339 5.862744 6.895467 6.658329 46 H 4.585395 5.543561 4.555985 5.982272 3.686167 47 H 2.667186 8.938093 7.672314 8.974586 8.124964 48 H 2.667297 8.013403 6.746931 8.315235 5.951602 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932967 4.791236 0.000000 39 H 3.055436 4.604972 2.384974 0.000000 40 H 4.984610 6.186044 5.968007 4.938623 0.000000 41 H 4.434147 6.199483 4.709915 2.494029 4.285751 42 H 6.207951 6.989147 4.556793 5.337914 4.230154 43 H 6.830524 5.666493 6.564207 8.234052 9.338778 44 H 7.101542 8.264567 3.739659 4.574173 6.584453 45 H 7.986006 6.764724 7.383910 9.193948 11.159219 46 H 5.410257 4.810027 4.430541 5.916700 9.453744 47 H 9.686129 8.518150 8.764742 10.624371 13.251001 48 H 7.716490 7.081005 6.490609 7.973171 11.870863 41 42 43 44 45 41 H 0.000000 42 H 6.128173 0.000000 43 H 10.392409 7.465800 0.000000 44 H 5.474080 4.155702 9.290464 0.000000 45 H 11.551912 9.162382 2.247661 10.213621 0.000000 46 H 8.373068 8.100827 4.775004 7.773740 4.281633 47 H 13.082146 11.136939 4.691918 11.499491 2.448972 48 H 10.396506 10.303100 6.323592 9.414904 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899109 0.0621049 0.0603551 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7665909942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7267715149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000002 0.000004 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003188 -0.000001958 2 9 0.000000414 -0.000003508 -0.000000833 3 9 0.000000147 -0.000000137 -0.000000656 4 8 -0.000000355 0.000001460 0.000000540 5 7 -0.000000845 -0.000001840 0.000003240 6 7 0.000000191 0.000000120 -0.000001445 7 7 -0.000000821 -0.000000388 0.000004011 8 7 -0.000001314 -0.000002571 0.000005228 9 7 -0.000000408 0.000005016 0.000000504 10 6 -0.000000140 -0.000000290 0.000000183 11 6 0.000000534 -0.000000997 -0.000001879 12 6 -0.000000162 -0.000001857 0.000001381 13 6 0.000000136 -0.000000267 -0.000000146 14 6 0.000000629 0.000001124 -0.000003090 15 6 0.000000388 -0.000000998 -0.000001840 16 6 0.000000250 -0.000001729 -0.000000846 17 6 -0.000000044 0.000001393 0.000000193 18 6 0.000000361 -0.000000654 -0.000001200 19 6 0.000000290 -0.000001876 -0.000000763 20 6 -0.000000014 0.000001476 -0.000000057 21 6 -0.000000481 -0.000002934 0.000003412 22 6 0.000000448 -0.000002477 -0.000001559 23 6 0.000000128 -0.000000262 -0.000000243 24 6 0.000000159 0.000000563 -0.000000989 25 6 -0.000001076 -0.000000367 0.000005314 26 6 0.000000411 -0.000000017 -0.000000909 27 6 -0.000000008 0.000002498 -0.000000703 28 6 0.000000194 0.000001085 -0.000000792 29 6 0.000000008 0.000003669 -0.000000103 30 6 -0.000000144 0.000002870 -0.000000180 31 6 -0.000000402 0.000004177 0.000000202 32 1 0.000000741 -0.000001869 -0.000002509 33 1 -0.000000288 -0.000001685 0.000001668 34 1 0.000000022 -0.000003185 0.000000685 35 1 0.000000467 0.000002224 -0.000002638 36 1 0.000000677 0.000001316 -0.000003268 37 1 0.000001003 0.000000726 -0.000004504 38 1 -0.000000535 0.000001498 0.000001850 39 1 -0.000000222 0.000002632 0.000000416 40 1 0.000000471 -0.000003107 -0.000001111 41 1 -0.000000228 0.000002708 0.000000139 42 1 -0.000000433 -0.000004293 0.000002970 43 1 0.000000582 -0.000003446 -0.000001696 44 1 -0.000001490 0.000000426 0.000006249 45 1 0.000000381 -0.000001556 -0.000001301 46 1 -0.000000080 0.000002986 -0.000000474 47 1 0.000000072 0.000000500 -0.000000691 48 1 -0.000000345 0.000005035 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001871 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 0.000000085 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= -3.23D-11 DEPred=-3.34D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.40708872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47145 0.52855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 0.00000 -0.00000 1.92328 A19 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 -0.00000 0.00000 1.93006 A32 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 -0.00000 0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 -0.00000 0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 -0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 0.00000 2.11743 A38 2.17898 -0.00000 -0.00000 0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 0.00000 2.07526 A40 2.04807 -0.00000 -0.00000 0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 -0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 -0.00000 0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 -0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 0.00000 2.12250 A53 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 -0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 -0.00000 0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 -0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 -0.00000 0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 0.00000 2.12309 A68 2.15606 0.00000 -0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 -0.00000 0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A72 2.10871 0.00000 -0.00000 0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 -0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A78 2.09029 0.00000 -0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A82 2.09414 -0.00000 -0.00000 0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13000 -0.00000 -0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 -0.00000 0.00000 0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 -0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.173183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568475 2.601292 2 9 0 -3.556831 -0.948618 1.732527 3 9 0 -6.924176 -0.956221 -1.508420 4 8 0 -0.782463 0.317852 -1.213073 5 7 0 -2.185501 1.986128 0.811761 6 7 0 1.563807 -1.043265 0.235928 7 7 0 -1.977157 2.728107 -0.296813 8 7 0 -3.799961 3.456479 0.806322 9 7 0 8.661243 0.770508 -1.745169 10 6 0 -1.503145 -0.183684 -0.114885 11 6 0 -0.863792 -1.545514 0.272732 12 6 0 -1.377429 0.813511 1.056455 13 6 0 -2.968399 -0.395096 -0.486709 14 6 0 -0.773889 -2.473149 -0.935638 15 6 0 0.492087 -1.363923 0.888200 16 6 0 -3.929419 -0.769882 0.444912 17 6 0 -3.407407 -0.218026 -1.795944 18 6 0 2.656642 -0.934465 1.064373 19 6 0 -5.260754 -0.964990 0.137156 20 6 0 -4.734540 -0.403550 -2.158098 21 6 0 -3.281037 2.423680 1.445407 22 6 0 2.397078 -1.182612 2.384951 23 6 0 -5.637967 -0.774175 -1.179988 24 6 0 3.953436 -0.572927 0.482735 25 6 0 -2.970361 3.596936 -0.251966 26 6 0 5.120797 -0.537393 1.252845 27 6 0 4.031230 -0.254642 -0.876970 28 6 0 6.331897 -0.191530 0.686082 29 6 0 5.237728 0.091881 -1.455176 30 6 0 6.396806 0.125716 -0.674834 31 6 0 7.646037 0.481620 -1.265300 32 1 0 -1.518441 -1.986332 1.025277 33 1 0 -0.334401 1.113615 1.139811 34 1 0 -1.701157 0.378218 1.996727 35 1 0 -0.098828 -2.050064 -1.675087 36 1 0 -1.754769 -2.608267 -1.388284 37 1 0 -0.394653 -3.447292 -0.632353 38 1 0 -1.022493 1.255005 -1.303311 39 1 0 -2.679156 0.066363 -2.540518 40 1 0 -5.972092 -1.251189 0.896142 41 1 0 -5.068077 -0.265312 -3.175523 42 1 0 -3.649158 1.970931 2.350781 43 1 0 3.071650 -1.160854 3.223305 44 1 0 -3.091749 4.355831 -1.006510 45 1 0 5.088265 -0.786925 2.303828 46 1 0 3.129388 -0.282505 -1.469863 47 1 0 7.228759 -0.167796 1.287741 48 1 0 5.289331 0.337109 -2.506076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521016 4.240003 6.279422 0.000000 5 N 4.941985 3.367654 6.041167 2.975165 0.000000 6 N 2.557707 5.335701 8.665806 3.075260 4.854494 7 N 5.853861 4.486858 6.286117 2.841857 1.350139 8 N 7.008943 4.507976 5.881383 4.799399 2.183677 9 N 9.329282 12.819169 15.682568 9.469508 11.210150 10 C 3.787837 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384610 3.809194 12 C 3.544498 2.883048 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954007 4.145849 6.360439 2.804770 4.993115 15 C 1.743645 4.156815 7.804548 2.977951 4.289307 16 C 5.209064 1.352301 3.580335 3.719599 3.281984 17 C 6.196669 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249310 9.920273 4.310742 5.660390 19 C 6.519253 2.334272 2.339866 4.850144 4.315248 20 C 7.350512 4.101349 2.349901 4.127034 4.585654 21 C 5.786128 3.395718 5.781114 4.212470 1.339089 22 C 1.710648 5.994118 10.104225 5.030571 5.789289 23 C 7.460991 3.583895 1.339904 4.976901 4.848284 24 C 3.971890 7.622811 11.064993 5.108619 6.659097 25 C 6.973064 4.994419 6.159754 4.057464 2.083800 26 C 4.693866 8.700600 12.364521 6.454508 7.742396 27 C 4.962487 8.054176 10.995994 4.859254 6.820601 28 C 6.064791 9.972722 13.458235 7.381082 8.792272 29 C 6.276921 9.412138 12.207099 6.029293 7.989461 30 C 6.749111 10.296818 13.390818 7.201980 8.906575 31 C 8.172086 11.684896 14.643005 8.430252 10.160554 32 H 2.789241 2.394178 6.058277 3.295624 4.033732 33 H 3.239417 3.871456 7.397465 2.523898 2.072550 34 H 3.183855 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978233 6.914452 2.507557 5.179716 36 H 4.821288 3.967533 5.428302 3.088407 5.112161 37 H 3.909521 4.672836 7.043266 3.829353 5.900394 38 H 5.132314 4.527156 6.305668 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894479 40 H 6.937032 2.573825 2.602957 5.817468 4.982531 41 H 8.298027 5.180707 2.588764 4.749503 5.410791 42 H 5.647604 2.985721 5.846998 4.863298 2.123937 43 H 2.442976 6.797369 11.061087 6.059885 6.584578 44 H 7.926623 5.987972 6.569423 4.656258 3.121360 45 H 4.423412 8.665462 12.603993 6.932140 7.926144 46 H 4.890311 7.443422 10.076187 3.965973 6.212933 47 H 6.762499 10.822960 14.448035 8.406521 9.669241 48 H 7.097244 9.893100 12.322247 6.207971 8.342686 6 7 8 9 10 6 N 0.000000 7 N 5.200527 0.000000 8 N 7.024462 2.251677 0.000000 9 N 7.588682 10.913545 13.000236 0.000000 10 C 3.204395 2.955725 4.401678 10.338427 0.000000 11 C 2.479284 4.452841 5.824581 10.008105 1.553577 12 C 3.573759 2.420059 3.593955 10.422373 1.543450 13 C 4.634999 3.282227 4.147054 11.755463 1.526407 14 C 2.980262 5.376710 6.881281 10.009913 2.539114 15 C 1.294938 4.924036 6.454817 8.844519 2.525885 16 C 5.503994 4.073992 4.243761 12.872219 2.558087 17 C 5.433461 3.601764 4.519720 12.109173 2.540345 18 C 1.375662 6.061299 7.812471 6.845121 4.388410 19 C 6.825725 4.960776 4.704369 14.155461 3.846244 20 C 6.768292 4.568897 4.955910 13.453472 3.829488 21 C 6.079068 2.197296 1.320752 12.471199 3.520477 22 C 2.309125 6.451318 7.900413 7.753213 4.739069 23 C 7.344575 5.142714 5.022164 14.393501 4.310439 24 C 2.447950 6.832017 8.743912 5.378830 5.502994 25 C 6.506012 1.320352 1.352012 12.062858 4.057660 26 C 3.733926 7.965292 9.784188 4.820108 6.772917 27 C 2.819334 6.733059 8.827992 4.820966 5.587049 28 C 4.864439 8.861757 10.769261 3.501764 7.875880 29 C 4.200723 7.768272 9.905287 3.502154 6.878348 30 C 5.055084 8.777163 10.828751 2.586319 7.925811 31 C 6.447672 9.929276 12.006343 1.159471 9.245193 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012032 2.714612 4.196466 9.453171 2.150165 34 H 3.972533 3.295220 3.911231 11.024291 2.194048 35 H 2.725799 5.315889 7.083629 9.203226 2.808863 36 H 4.012511 5.451390 6.766110 10.956130 2.750175 37 H 3.220066 6.383765 7.831217 10.051738 3.485350 38 H 3.786853 2.023475 4.124484 9.705911 1.926968 39 H 5.190633 3.551323 4.893917 11.390042 2.707253 40 H 7.567622 5.763458 5.185399 15.006608 4.704598 41 H 7.498339 5.176999 5.595975 13.842436 4.699245 42 H 6.382241 3.221592 2.148243 13.029343 3.915003 43 H 3.348408 7.280501 8.624420 7.723952 5.746923 44 H 7.236580 2.096538 2.144005 12.309873 4.891406 45 H 4.094353 8.308969 9.962408 5.620155 7.047039 46 H 2.437113 6.042899 8.196151 5.637911 4.827638 47 H 5.827901 9.779875 11.618942 3.482954 8.843854 48 H 4.827374 7.962384 10.164530 3.483763 7.219885 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166910 3.064926 1.389944 3.842448 4.483202 17 C 3.537176 3.649802 1.392184 3.572272 4.870704 18 C 3.659718 4.396499 5.859851 4.258654 2.213768 19 C 4.437190 4.369026 2.443129 4.853595 5.815359 20 C 4.711231 4.804663 2.431639 4.632969 6.125347 21 C 4.792989 2.523421 3.431663 5.994506 5.375210 22 C 3.902108 4.471723 6.136363 4.769363 2.429429 23 C 5.049565 5.067012 2.784050 5.158049 6.496366 24 C 4.918914 5.538004 6.991655 5.288689 3.573655 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147539 6.640064 8.275348 6.579053 4.716044 27 C 5.191282 5.842317 7.011907 5.292862 4.107537 28 C 7.333627 7.783379 9.376160 7.637275 5.959760 29 C 6.549448 7.112618 8.277414 6.556587 5.489251 30 C 7.510471 7.994319 9.381561 7.631578 6.287114 31 C 8.882117 9.323284 10.679001 8.929417 7.695621 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167195 2.623850 34 H 2.715527 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158870 3.519318 1.086965 2.718531 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754480 3.735700 39 H 3.715921 3.897556 2.124791 3.557359 4.884527 40 H 5.154609 5.039804 3.415750 5.645345 6.465168 41 H 5.586178 5.717900 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756710 6.230375 5.514554 43 H 4.933716 5.328007 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334651 6.776616 8.535248 6.906689 4.843736 46 H 4.536223 5.281565 6.177562 4.507759 3.699362 47 H 8.271501 8.665040 10.352891 8.619771 6.853692 48 H 7.009063 7.573920 8.532530 6.864872 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742950 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183411 6.832156 4.136893 4.805325 22 C 6.630132 7.218196 1.368531 7.983879 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885406 7.713647 1.466523 9.229000 9.082049 25 C 4.524880 4.138697 7.343671 5.119423 4.769650 26 C 9.089181 9.062415 2.503048 10.450081 10.429771 27 C 8.086085 7.495277 2.473957 9.374114 8.860146 28 C 10.280431 10.050632 3.768628 11.631385 11.428051 29 C 9.401571 8.657397 3.750135 10.671017 10.009280 30 C 10.425298 9.874089 4.258832 11.736595 11.242200 31 C 11.767848 11.088269 5.685660 13.063109 12.444247 32 H 2.762134 3.828104 4.305725 3.979548 4.793993 33 H 4.117596 4.453682 3.625833 5.440116 5.704316 34 H 2.948120 4.201326 4.645733 4.234730 5.203378 35 H 4.561435 3.783869 4.042501 5.577373 4.943090 36 H 3.386646 2.934392 5.317676 4.161641 3.785819 37 H 4.563287 4.567143 4.301579 5.516602 5.516057 38 H 3.950528 2.846106 4.892416 4.996617 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350065 4.695242 7.061111 4.014599 5.210202 43 H 7.542366 8.249846 2.210084 8.887724 9.511551 44 H 5.392704 4.652205 8.082065 5.858643 5.164942 45 H 9.207306 9.450303 2.733278 10.574893 10.795521 46 H 7.330119 6.545241 2.659114 8.569876 7.894915 47 H 11.206150 11.074279 4.641329 12.567708 12.451904 48 H 9.742644 8.743324 4.614765 10.953831 10.057219 21 22 23 24 25 21 C 0.000000 22 C 6.791839 0.000000 23 C 4.761732 8.799861 0.000000 24 C 7.889487 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204226 8.115819 0.000000 26 C 8.910435 3.019373 11.032939 1.398951 9.209993 27 C 8.126260 3.764532 9.687885 1.398626 8.015457 28 C 9.991217 4.398999 12.128452 2.417414 10.087835 29 C 9.296237 4.943702 10.913593 2.418030 9.005878 30 C 10.170384 5.203059 12.078938 2.792512 9.998600 31 C 11.424556 6.606479 13.343503 4.219359 11.110353 32 H 4.767752 4.222081 4.827319 5.677456 5.908663 33 H 3.239185 3.779420 6.088763 4.654216 3.879717 34 H 2.642705 4.402549 5.188256 5.930538 4.126456 35 H 6.314929 4.844164 5.705706 4.822756 6.493042 36 H 5.973257 5.788577 4.299594 6.342470 6.424440 37 H 6.864154 4.693257 5.910820 5.330223 7.510001 38 H 3.744633 5.589161 5.043350 5.593851 3.222446 39 H 4.669775 7.182502 3.363348 7.317106 4.217490 40 H 4.587824 8.500839 2.156269 9.957262 5.816602 41 H 5.637126 9.353547 2.136792 9.739876 5.278690 42 H 1.077124 6.819309 4.894619 8.231662 3.143079 43 H 7.507759 1.076271 9.767085 2.938355 8.439193 44 H 3.127448 8.503151 5.729772 8.726119 1.077030 45 H 9.005004 2.721330 11.277819 2.156389 9.523223 46 H 7.544255 4.025674 8.785914 2.139168 7.330776 47 H 10.825730 5.057555 13.115259 3.397043 10.980253 48 H 9.665361 5.881906 11.063422 3.397907 9.161331 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116874 8.060036 7.491157 8.366735 33 H 5.700684 4.999827 6.807996 6.231093 7.041167 34 H 6.923205 6.443516 8.159189 7.755368 8.531002 35 H 6.172961 4.573611 7.098133 5.754574 6.922990 36 H 7.650980 6.267279 8.691248 7.496018 8.627389 37 H 6.514728 5.462719 7.588461 6.702724 7.674120 38 H 6.891055 5.291590 7.754818 6.369167 7.531021 39 H 8.694446 6.920963 9.574787 7.990975 9.265926 40 H 11.121553 10.208011 12.351322 11.532242 12.544061 41 H 11.112948 9.385140 12.036480 10.454510 11.740949 42 H 9.187452 8.623219 10.347412 9.848496 10.652725 43 H 2.910399 4.307466 4.243383 5.305602 5.282746 44 H 9.823148 8.485875 10.599456 9.368177 10.394063 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358910 3.320352 0.000000 34 H 9.900583 2.562850 1.772888 0.000000 35 H 8.158448 3.051447 4.241228 4.684680 0.000000 36 H 9.896347 2.503583 4.718169 4.514451 1.770872 37 H 8.971603 2.478919 4.893473 4.822193 1.768348 38 H 8.703044 4.021760 2.542107 3.481320 3.451791 39 H 10.411927 4.275010 4.487698 4.651916 3.447656 40 H 13.897046 4.515764 6.118434 4.701824 6.461010 41 H 12.878491 5.762685 6.552193 6.205034 5.489087 42 H 11.953055 4.685813 3.631673 2.541023 6.706777 43 H 6.615913 5.155742 4.595144 5.162647 5.902276 44 H 11.418254 6.842988 4.766720 5.174416 7.102117 45 H 4.570566 6.835338 5.862790 6.895515 6.658320 46 H 4.585395 5.543560 4.556027 5.982304 3.686158 47 H 2.667186 8.938091 7.672372 8.974642 8.124950 48 H 2.667297 8.013401 6.746986 8.315278 5.951588 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791239 0.000000 39 H 3.055451 4.604978 2.384970 0.000000 40 H 4.984584 6.186032 5.968010 4.938623 0.000000 41 H 4.434148 6.199484 4.709914 2.494029 4.285751 42 H 6.207928 6.989137 4.556787 5.337892 4.230137 43 H 6.830525 5.666494 6.564194 8.234044 9.338797 44 H 7.101545 8.264566 3.739657 4.574161 6.584462 45 H 7.985994 6.764696 7.383922 9.193945 11.159240 46 H 5.410251 4.810007 4.430552 5.916688 9.453744 47 H 9.686113 8.518114 8.764763 10.624367 13.251021 48 H 7.716479 7.080975 6.490631 7.973160 11.870865 41 42 43 44 45 41 H 0.000000 42 H 6.128144 0.000000 43 H 10.392408 7.465832 0.000000 44 H 5.474072 4.155702 9.290459 0.000000 45 H 11.551911 9.162453 2.247665 10.213663 0.000000 46 H 8.373052 8.100863 4.775003 7.773763 4.281633 47 H 13.082141 11.137023 4.691922 11.499551 2.448973 48 H 10.396488 10.303156 6.323592 9.414952 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7657564589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7259369729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2804 2626. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003302 -0.000002190 2 9 0.000000381 -0.000003458 -0.000000942 3 9 0.000000059 -0.000000149 -0.000000633 4 8 -0.000000249 0.000001458 0.000000657 5 7 -0.000000590 -0.000001631 0.000002771 6 7 0.000000105 0.000000154 -0.000001444 7 7 -0.000001077 -0.000000300 0.000004272 8 7 -0.000001231 -0.000002055 0.000005246 9 7 -0.000000410 0.000005106 0.000000497 10 6 -0.000000074 -0.000000332 0.000000042 11 6 0.000000549 -0.000000618 -0.000001826 12 6 -0.000000240 -0.000001812 0.000001385 13 6 -0.000000050 -0.000000316 -0.000000247 14 6 0.000000672 0.000001028 -0.000003147 15 6 0.000000375 -0.000001088 -0.000001734 16 6 0.000000447 -0.000001813 -0.000000629 17 6 -0.000000018 0.000001337 0.000000270 18 6 0.000000495 -0.000000607 -0.000001252 19 6 0.000000282 -0.000001857 -0.000000672 20 6 -0.000000001 0.000001452 -0.000000089 21 6 -0.000000442 -0.000003293 0.000003747 22 6 0.000000497 -0.000002495 -0.000001582 23 6 0.000000109 -0.000000171 -0.000000498 24 6 0.000000221 0.000000592 -0.000000965 25 6 -0.000000930 -0.000000756 0.000004973 26 6 0.000000290 -0.000000079 -0.000000983 27 6 0.000000006 0.000002457 -0.000000583 28 6 0.000000068 0.000001079 -0.000000671 29 6 -0.000000112 0.000003618 -0.000000135 30 6 -0.000000109 0.000002936 -0.000000214 31 6 -0.000000358 0.000004087 0.000000214 32 1 0.000000709 -0.000001856 -0.000002472 33 1 -0.000000348 -0.000001666 0.000001675 34 1 0.000000033 -0.000003227 0.000000741 35 1 0.000000475 0.000002221 -0.000002641 36 1 0.000000700 0.000001325 -0.000003259 37 1 0.000001004 0.000000724 -0.000004518 38 1 -0.000000497 0.000001393 0.000001898 39 1 -0.000000289 0.000002574 0.000000447 40 1 0.000000407 -0.000003101 -0.000001073 41 1 -0.000000218 0.000002698 0.000000165 42 1 -0.000000495 -0.000004318 0.000003125 43 1 0.000000609 -0.000003406 -0.000001676 44 1 -0.000001525 0.000000439 0.000006272 45 1 0.000000392 -0.000001518 -0.000001333 46 1 -0.000000080 0.000002959 -0.000000512 47 1 0.000000109 0.000000539 -0.000000662 48 1 -0.000000345 0.000005046 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000047 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= 1.09D-11 DEPred=-3.17D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.69942008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000024 0.000004 NO Predicted change in Energy=-8.349427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744613 -1.568513 2.601279 2 9 0 -3.556823 -0.948608 1.732531 3 9 0 -6.924190 -0.956199 -1.508394 4 8 0 -0.782465 0.317836 -1.213089 5 7 0 -2.185479 1.986124 0.811752 6 7 0 1.563802 -1.043274 0.235921 7 7 0 -1.977144 2.728095 -0.296828 8 7 0 -3.799923 3.456493 0.806332 9 7 0 8.661233 0.770555 -1.745145 10 6 0 -1.503144 -0.183694 -0.114896 11 6 0 -0.863797 -1.545527 0.272719 12 6 0 -1.377413 0.813502 1.056442 13 6 0 -2.968401 -0.395098 -0.486710 14 6 0 -0.773897 -2.473162 -0.935651 15 6 0 0.492083 -1.363942 0.888189 16 6 0 -3.929418 -0.769874 0.444919 17 6 0 -3.407416 -0.218031 -1.795943 18 6 0 2.656636 -0.934479 1.064368 19 6 0 -5.260757 -0.964973 0.137171 20 6 0 -4.734553 -0.403548 -2.158089 21 6 0 -3.281001 2.423691 1.445413 22 6 0 2.397072 -1.182642 2.384943 23 6 0 -5.637977 -0.774162 -1.179971 24 6 0 3.953430 -0.572929 0.482736 25 6 0 -2.970338 3.596936 -0.251970 26 6 0 5.120783 -0.537365 1.252856 27 6 0 4.031230 -0.254661 -0.876972 28 6 0 6.331882 -0.191490 0.686099 29 6 0 5.237727 0.091874 -1.455172 30 6 0 6.396798 0.125739 -0.674820 31 6 0 7.646028 0.481655 -1.265281 32 1 0 -1.518448 -1.986343 1.025264 33 1 0 -0.334384 1.113599 1.139790 34 1 0 -1.701138 0.378213 1.996716 35 1 0 -0.098832 -2.050080 -1.675098 36 1 0 -1.754777 -2.608273 -1.388299 37 1 0 -0.394669 -3.447308 -0.632366 38 1 0 -1.022493 1.254989 -1.303329 39 1 0 -2.679168 0.066349 -2.540523 40 1 0 -5.972093 -1.251164 0.896163 41 1 0 -5.068094 -0.265313 -3.175513 42 1 0 -3.649112 1.970951 2.350795 43 1 0 3.071643 -1.160893 3.223298 44 1 0 -3.091730 4.355829 -1.006516 45 1 0 5.088246 -0.786880 2.303843 46 1 0 3.129394 -0.282546 -1.469873 47 1 0 7.228738 -0.167732 1.287766 48 1 0 5.289335 0.337088 -2.506076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431858 0.000000 3 F 8.722091 4.673629 0.000000 4 O 4.521027 4.240002 6.279422 0.000000 5 N 4.941993 3.367650 6.041168 2.975166 0.000000 6 N 2.557707 5.335692 8.665808 3.075259 4.854476 7 N 5.853873 4.486851 6.286110 2.841856 1.350139 8 N 7.008947 4.507977 5.881399 4.799404 2.183677 9 N 9.329282 12.819151 15.682574 9.469502 11.210106 10 C 3.787841 2.866301 5.650340 1.406036 2.456087 11 C 2.830141 3.120858 6.344133 2.384609 3.809193 12 C 3.544505 2.883046 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822975 14 C 3.954002 4.145858 6.360449 2.804766 4.993116 15 C 1.743645 4.156808 7.804547 2.977955 4.289303 16 C 5.209058 1.352301 3.580336 3.719599 3.281983 17 C 6.196669 3.606410 3.604895 2.741758 3.626500 18 C 2.533757 6.249297 9.920271 4.310744 5.660372 19 C 6.519245 2.334272 2.339866 4.850144 4.315248 20 C 7.350509 4.101348 2.349901 4.127035 4.585658 21 C 5.786129 3.395720 5.781130 4.212475 1.339089 22 C 1.710648 5.994104 10.104220 5.030579 5.789281 23 C 7.460985 3.583895 1.339904 4.976901 4.848286 24 C 3.971890 7.622796 11.064994 5.108619 6.659069 25 C 6.973074 4.994414 6.159755 4.057467 2.083800 26 C 4.693865 8.700578 12.364517 6.454502 7.742353 27 C 4.962488 8.054168 10.996003 4.859258 6.820585 28 C 6.064790 9.972700 13.458233 7.381075 8.792226 29 C 6.276922 9.412129 12.207109 6.029294 7.989438 30 C 6.749111 10.296802 13.390823 7.201976 8.906537 31 C 8.172086 11.684879 14.643011 8.430247 10.160513 32 H 2.789238 2.394180 6.058272 3.295624 4.033734 33 H 3.239431 3.871454 7.397465 2.523897 2.072550 34 H 3.183856 2.296479 6.430142 3.339230 2.055263 35 H 4.385282 4.978241 6.914469 2.507555 5.179716 36 H 4.821284 3.967549 5.428314 3.088397 5.112162 37 H 3.909513 4.672843 7.043273 3.829351 5.900394 38 H 5.132328 4.527153 6.305667 0.971603 2.522036 39 H 6.390084 4.478773 4.486769 2.328692 3.894485 40 H 6.937022 2.573825 2.602957 5.817468 4.982529 41 H 8.298025 5.180707 2.588764 4.749504 5.410796 42 H 5.647599 2.985731 5.847023 4.863304 2.123937 43 H 2.442975 6.797354 11.061079 6.059894 6.584573 44 H 7.926635 5.987966 6.569419 4.656260 3.121360 45 H 4.423411 8.665436 12.603985 6.932132 7.926094 46 H 4.890313 7.443422 10.076201 3.965985 6.212933 47 H 6.762498 10.822935 14.448029 8.406511 9.669187 48 H 7.097245 9.893095 12.322262 6.207974 8.342670 6 7 8 9 10 6 N 0.000000 7 N 5.200514 0.000000 8 N 7.024445 2.251677 0.000000 9 N 7.588683 10.913508 13.000181 0.000000 10 C 3.204389 2.955722 4.401684 10.338416 0.000000 11 C 2.479284 4.452839 5.824584 10.008107 1.553576 12 C 3.573740 2.420059 3.593955 10.422339 1.543451 13 C 4.634997 3.282223 4.147065 11.755458 1.526407 14 C 2.980268 5.376706 6.881289 10.009928 2.539114 15 C 1.294938 4.924035 6.454813 8.844520 2.525885 16 C 5.503989 4.073985 4.243768 12.872210 2.558087 17 C 5.433462 3.601761 4.519737 12.109177 2.540345 18 C 1.375662 6.061289 7.812450 6.845122 4.388406 19 C 6.825722 4.960768 4.704378 14.155457 3.846244 20 C 6.768294 4.568893 4.955930 13.453479 3.829488 21 C 6.079049 2.197296 1.320752 12.471145 3.520483 22 C 2.309125 6.451320 7.900401 7.753213 4.739069 23 C 7.344576 5.142708 5.022179 14.393504 4.310439 24 C 2.447950 6.831998 8.743880 5.378830 5.502987 25 C 6.505998 1.320352 1.352012 12.062813 4.057661 26 C 3.733927 7.965258 9.784135 4.820108 6.772905 27 C 2.819334 6.733050 8.827975 4.820966 5.587047 28 C 4.864441 8.861718 10.769202 3.501764 7.875867 29 C 4.200724 7.768256 9.905261 3.502154 6.878344 30 C 5.055085 8.777132 10.828705 2.586319 7.925802 31 C 6.447673 9.929242 12.006291 1.159471 9.245183 32 H 3.318540 4.917750 5.905720 10.904199 2.133013 33 H 3.012008 2.714615 4.196464 9.453129 2.150164 34 H 3.972513 3.295220 3.911231 11.024254 2.194048 35 H 2.725803 5.315887 7.083638 9.203239 2.808865 36 H 4.012515 5.451383 6.766122 10.956143 2.750174 37 H 3.220079 6.383762 7.831224 10.051766 3.485350 38 H 3.786849 2.023474 4.124489 9.705896 1.926968 39 H 5.190636 3.551324 4.893936 11.390050 2.707253 40 H 7.567619 5.763449 5.185405 15.006601 4.704598 41 H 7.498343 5.176996 5.595997 13.842449 4.699246 42 H 6.382219 3.221592 2.148243 13.029285 3.915011 43 H 3.348409 7.280507 8.624408 7.723952 5.746924 44 H 7.236569 2.096538 2.144005 12.309829 4.891406 45 H 4.094355 8.308928 9.962345 5.620154 7.047024 46 H 2.437112 6.042907 8.196155 5.637911 4.827643 47 H 5.827903 9.779828 11.618871 3.482954 8.843838 48 H 4.827374 7.962375 10.164514 3.483763 7.219884 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890350 3.055445 0.000000 15 C 1.500062 2.874819 3.847591 2.481827 0.000000 16 C 3.166911 3.064925 1.389943 3.842457 4.483199 17 C 3.537175 3.649804 1.392184 3.572273 4.870705 18 C 3.659718 4.396481 5.859848 4.258659 2.213768 19 C 4.437191 4.369026 2.443129 4.853606 5.815356 20 C 4.711231 4.804665 2.431639 4.632974 6.125347 21 C 4.792993 2.523421 3.431675 5.994514 5.375205 22 C 3.902107 4.471716 6.136360 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158058 6.496365 24 C 4.918915 5.537979 6.991652 5.288698 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156186 26 C 6.147541 6.640028 8.275339 6.579067 4.716045 27 C 5.191283 5.842301 7.011909 5.292867 4.107537 28 C 7.333628 7.783341 9.376151 7.637290 5.959760 29 C 6.549450 7.112597 8.277415 6.556595 5.489252 30 C 7.510473 7.994288 9.381557 7.631591 6.287114 31 C 8.882119 9.323251 10.678997 8.929431 7.695622 32 H 1.090509 2.803568 2.630683 2.153261 2.109124 33 H 2.846584 1.088539 3.443795 4.167191 2.623845 34 H 2.715526 1.085537 2.893333 4.193911 3.012333 35 H 2.152612 4.158868 3.519327 1.086965 2.718530 36 H 2.163852 4.222286 2.680277 1.088701 3.432074 37 H 2.157784 4.687468 3.995159 1.088465 2.727421 38 H 3.217453 2.426808 2.678846 3.754476 3.735705 39 H 3.715918 3.897558 2.124790 3.557356 4.884529 40 H 5.154611 5.039803 3.415750 5.645357 6.465164 41 H 5.586177 5.717902 3.413973 5.322754 6.973968 42 H 4.943885 2.859310 3.756727 6.230387 5.514547 43 H 4.933715 5.328002 7.129708 5.814386 3.485412 44 H 6.436313 4.443282 4.780870 7.211968 7.010663 45 H 6.334653 6.776576 8.535236 6.906706 4.843738 46 H 4.536223 5.281561 6.177570 4.507756 3.699362 47 H 8.271503 8.664997 10.352879 8.619789 6.853693 48 H 7.009064 7.573905 8.532535 6.864876 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617168 6.742952 0.000000 19 C 1.380302 2.780238 7.971557 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408855 4.183428 6.832132 4.136904 4.805343 22 C 6.630124 7.218197 1.368531 7.983871 8.491537 23 C 2.357850 2.379937 8.594379 1.383318 1.382116 24 C 7.885398 7.713649 1.466523 9.228995 9.082053 25 C 4.524877 4.138703 7.343657 5.119420 4.769655 26 C 9.089167 9.062413 2.503048 10.450070 10.429770 27 C 8.086084 7.495286 2.473957 9.374116 8.860157 28 C 10.280417 10.050631 3.768628 11.631375 11.428051 29 C 9.401569 8.657406 3.750136 10.671019 10.009291 30 C 10.425290 9.874093 4.258832 11.736590 11.242206 31 C 11.767840 11.088273 5.685660 13.063104 12.444254 32 H 2.762132 3.828098 4.305725 3.979545 4.793986 33 H 4.117595 4.453684 3.625811 5.440116 5.704317 34 H 2.948120 4.201328 4.645710 4.234730 5.203380 35 H 4.561446 3.783879 4.042504 5.577387 4.943102 36 H 3.386659 2.934390 5.317680 4.161657 3.785822 37 H 4.563293 4.567142 4.301590 5.516610 5.516058 38 H 3.950526 2.846106 4.892417 4.996614 4.154606 39 H 3.342941 1.079637 6.516724 3.859828 2.142817 40 H 2.146574 3.859062 8.636176 1.078875 3.402706 41 H 3.828667 2.159468 8.837184 3.391242 1.079588 42 H 3.350083 4.695263 7.061082 4.014620 5.210227 43 H 7.542357 8.249847 2.210084 8.887713 9.511550 44 H 5.392700 4.652209 8.082055 5.858637 5.164945 45 H 9.207288 9.450297 2.733279 10.574878 10.795516 46 H 7.330125 6.545255 2.659115 8.569884 7.894931 47 H 11.206133 11.074275 4.641328 12.567694 12.451902 48 H 9.742646 8.743336 4.614766 10.953838 10.057235 21 22 23 24 25 21 C 0.000000 22 C 6.791823 0.000000 23 C 4.761748 8.799857 0.000000 24 C 7.889453 2.532270 9.736538 0.000000 25 C 2.086654 7.655506 5.204227 8.115795 0.000000 26 C 8.910382 3.019372 11.032934 1.398951 9.209951 27 C 8.126239 3.764534 9.687892 1.398626 8.015447 28 C 9.991159 4.398998 12.128448 2.417414 10.087787 29 C 9.296209 4.943703 10.913601 2.418030 9.005859 30 C 10.170337 5.203059 12.078940 2.792512 9.998562 31 C 11.424505 6.606479 13.343505 4.219359 11.110311 32 H 4.767759 4.222080 4.827315 5.677457 5.908665 33 H 3.239182 3.779415 6.088763 4.654185 3.879718 34 H 2.642704 4.402534 5.188257 5.930509 4.126456 35 H 6.314937 4.844163 5.705721 4.822763 6.493045 36 H 5.973269 5.788577 4.299605 6.342477 6.424441 37 H 6.864161 4.693259 5.910826 5.330240 7.510003 38 H 3.744638 5.589170 5.043348 5.593846 3.222449 39 H 4.669792 7.182507 3.363347 7.317112 4.217499 40 H 4.587833 8.500828 2.156269 9.957255 5.816597 41 H 5.637145 9.353548 2.136792 9.739882 5.278697 42 H 1.077124 6.819285 4.894644 8.231623 3.143080 43 H 7.507743 1.076271 9.767078 2.938355 8.439192 44 H 3.127449 8.503152 5.729770 8.726099 1.077030 45 H 9.004941 2.721328 11.277809 2.156389 9.523172 46 H 7.544254 4.025677 8.785927 2.139168 7.330784 47 H 10.825661 5.057553 13.115252 3.397043 10.980195 48 H 9.665342 5.881907 11.063434 3.397907 9.161321 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116874 8.060038 7.491158 8.366737 33 H 5.700641 4.999805 6.807951 6.231065 7.041128 34 H 6.923165 6.443497 8.159148 7.755345 8.530968 35 H 6.172973 4.573614 7.098147 5.754580 6.923001 36 H 7.650992 6.267282 8.691261 7.496024 8.627400 37 H 6.514755 5.462729 7.588491 6.702738 7.674143 38 H 6.891041 5.291591 7.754802 6.369164 7.531009 39 H 8.694449 6.920975 9.574790 7.990987 9.265934 40 H 11.121539 10.208011 12.351309 11.532241 12.544054 41 H 11.112951 9.385154 12.036485 10.454526 11.740960 42 H 9.187393 8.623195 10.347348 9.848464 10.652674 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823109 8.485868 10.599411 9.368162 10.394029 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358869 3.320356 0.000000 34 H 9.900547 2.562854 1.772888 0.000000 35 H 8.158461 3.051447 4.241220 4.684679 0.000000 36 H 9.896359 2.503585 4.718165 4.514455 1.770872 37 H 8.971629 2.478918 4.893469 4.822193 1.768348 38 H 8.703030 4.021760 2.542109 3.481321 3.451788 39 H 10.411935 4.275003 4.487700 4.651918 3.447661 40 H 13.897040 4.515762 6.118433 4.701823 6.461025 41 H 12.878503 5.762678 6.552195 6.205036 5.489099 42 H 11.953000 4.685823 3.631668 2.541022 6.706788 43 H 6.615913 5.155740 4.595143 5.162634 5.902275 44 H 11.418214 6.842988 4.766722 5.174416 7.102120 45 H 4.570566 6.835341 5.862743 6.895470 6.658335 46 H 4.585395 5.543560 4.556019 5.982297 3.686154 47 H 2.667186 8.938094 7.672322 8.974595 8.124966 48 H 2.667297 8.013402 6.746964 8.315260 5.951591 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932969 4.791236 0.000000 39 H 3.055440 4.604973 2.384971 0.000000 40 H 4.984603 6.186042 5.968007 4.938623 0.000000 41 H 4.434148 6.199483 4.709913 2.494029 4.285751 42 H 6.207948 6.989147 4.556793 5.337911 4.230155 43 H 6.830524 5.666494 6.564205 8.234050 9.338783 44 H 7.101542 8.264567 3.739659 4.574169 6.584454 45 H 7.986009 6.764729 7.383905 9.193944 11.159221 46 H 5.410247 4.810005 4.430565 5.916706 9.453750 47 H 9.686129 8.518149 8.764743 10.624368 13.251004 48 H 7.716482 7.080984 6.490633 7.973176 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128170 0.000000 43 H 10.392409 7.465806 0.000000 44 H 5.474076 4.155702 9.290463 0.000000 45 H 11.551910 9.162383 2.247659 10.213615 0.000000 46 H 8.373071 8.100858 4.775006 7.773776 4.281633 47 H 13.082143 11.136949 4.691918 11.499495 2.448972 48 H 10.396508 10.303133 6.323593 9.414946 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899111 0.0621048 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7662077891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7263883118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3193 510. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003255 -0.000001922 2 9 0.000000425 -0.000003498 -0.000000824 3 9 0.000000194 -0.000000138 -0.000000632 4 8 -0.000000231 0.000001405 0.000000571 5 7 -0.000000783 -0.000001815 0.000003214 6 7 0.000000397 0.000000130 -0.000001452 7 7 -0.000000765 -0.000000299 0.000003894 8 7 -0.000001111 -0.000002596 0.000005149 9 7 -0.000000404 0.000005042 0.000000498 10 6 -0.000000065 -0.000000267 0.000000057 11 6 0.000000498 -0.000000839 -0.000001947 12 6 -0.000000190 -0.000001882 0.000001308 13 6 0.000000137 -0.000000267 -0.000000080 14 6 0.000000649 0.000001069 -0.000003127 15 6 0.000000517 -0.000000993 -0.000001747 16 6 0.000000136 -0.000001810 -0.000000709 17 6 -0.000000114 0.000001383 0.000000062 18 6 0.000000289 -0.000000615 -0.000001304 19 6 0.000000292 -0.000001858 -0.000000807 20 6 -0.000000108 0.000001436 -0.000000039 21 6 -0.000000661 -0.000002861 0.000003529 22 6 0.000000469 -0.000002461 -0.000001671 23 6 0.000000151 -0.000000223 -0.000000302 24 6 0.000000125 0.000000579 -0.000000991 25 6 -0.000001218 -0.000000371 0.000005355 26 6 0.000000311 -0.000000063 -0.000000945 27 6 -0.000000030 0.000002475 -0.000000588 28 6 0.000000142 0.000001073 -0.000000744 29 6 -0.000000081 0.000003640 -0.000000105 30 6 -0.000000121 0.000002889 -0.000000196 31 6 -0.000000355 0.000004162 0.000000192 32 1 0.000000673 -0.000001880 -0.000002450 33 1 -0.000000242 -0.000001671 0.000001657 34 1 0.000000004 -0.000003225 0.000000789 35 1 0.000000480 0.000002239 -0.000002629 36 1 0.000000663 0.000001318 -0.000003268 37 1 0.000001005 0.000000725 -0.000004497 38 1 -0.000000550 0.000001474 0.000001909 39 1 -0.000000224 0.000002625 0.000000404 40 1 0.000000469 -0.000003100 -0.000001117 41 1 -0.000000203 0.000002708 0.000000170 42 1 -0.000000443 -0.000004313 0.000003008 43 1 0.000000577 -0.000003431 -0.000001694 44 1 -0.000001472 0.000000372 0.000006286 45 1 0.000000383 -0.000001548 -0.000001315 46 1 -0.000000068 0.000002983 -0.000000469 47 1 0.000000101 0.000000503 -0.000000672 48 1 -0.000000346 0.000005049 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001869 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 0.000000055 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.27D-11 DEPred=-8.35D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.47926676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92328 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00001 0.00001 -0.80930 D7 1.31351 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 1.06293 -0.00000 0.00000 -0.00001 -0.00001 1.06292 D12 3.13056 -0.00000 0.00000 -0.00001 -0.00001 3.13055 D13 1.96936 -0.00000 0.00000 -0.00002 -0.00002 1.96934 D14 -2.23855 -0.00000 0.00000 -0.00002 -0.00002 -2.23857 D15 -0.17092 -0.00000 0.00000 -0.00002 -0.00002 -0.17094 D16 -0.02112 0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12654 D18 -3.01572 0.00000 0.00000 0.00001 0.00001 -3.01571 D19 0.13195 -0.00000 0.00000 0.00001 0.00001 0.13195 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00001 0.00001 3.13086 D22 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D23 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D25 3.13226 0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 -0.00000 0.00000 -0.00000 -0.00000 0.01724 D27 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92196 -0.00000 0.00000 -0.00002 -0.00002 -0.92197 D31 1.23184 -0.00000 0.00000 -0.00002 -0.00002 1.23182 D32 -3.00170 0.00000 0.00000 -0.00001 -0.00001 -3.00171 D33 -2.98315 -0.00000 0.00000 -0.00002 -0.00002 -2.98317 D34 -0.82936 -0.00000 0.00000 -0.00002 -0.00002 -0.82938 D35 1.22029 -0.00000 0.00000 -0.00002 -0.00002 1.22028 D36 1.17290 -0.00000 0.00000 -0.00002 -0.00002 1.17288 D37 -2.95650 -0.00000 0.00000 -0.00002 -0.00002 -2.95651 D38 -0.90685 -0.00000 0.00000 -0.00001 -0.00001 -0.90686 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 0.00000 0.00000 0.00000 0.00000 1.25168 D44 -0.85231 0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 0.00000 0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 0.00000 0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 -0.00001 -0.00001 -3.03885 D49 0.10291 -0.00000 0.00000 -0.00001 -0.00001 0.10290 D50 1.18512 -0.00000 0.00000 -0.00001 -0.00001 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00001 -0.00001 -1.95631 D52 -0.93620 -0.00000 0.00000 -0.00001 -0.00001 -0.93621 D53 2.20555 -0.00000 0.00000 -0.00001 -0.00001 2.20555 D54 1.12686 0.00000 0.00000 -0.00001 -0.00001 1.12685 D55 -0.97235 0.00000 0.00000 -0.00001 -0.00001 -0.97235 D56 -3.06684 0.00000 0.00000 -0.00001 -0.00001 -3.06685 D57 -1.04098 -0.00000 0.00000 -0.00001 -0.00001 -1.04099 D58 -3.14018 -0.00000 0.00000 -0.00001 -0.00001 -3.14019 D59 1.04851 -0.00000 0.00000 -0.00001 -0.00001 1.04850 D60 -3.11262 -0.00000 0.00000 -0.00001 -0.00001 -3.11263 D61 1.07136 -0.00000 0.00000 -0.00001 -0.00001 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00001 -0.00001 -1.02314 D63 1.84643 -0.00000 0.00000 -0.00002 -0.00002 1.84640 D64 -1.28849 -0.00000 0.00000 -0.00003 -0.00003 -1.28852 D65 -2.27432 -0.00000 0.00000 -0.00002 -0.00002 -2.27434 D66 0.87395 -0.00000 0.00000 -0.00003 -0.00003 0.87392 D67 -0.18487 -0.00000 0.00000 -0.00002 -0.00002 -0.18490 D68 2.96339 -0.00000 0.00000 -0.00003 -0.00003 2.96336 D69 0.00582 0.00000 0.00000 0.00000 0.00000 0.00583 D70 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D71 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D72 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D74 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D76 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D77 3.13593 0.00000 0.00000 -0.00000 -0.00000 3.13593 D78 -0.00273 0.00000 0.00000 -0.00000 -0.00000 -0.00273 D79 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D80 -3.13608 -0.00000 0.00000 -0.00000 -0.00000 -3.13608 D81 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D82 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06202 0.00000 0.00000 0.00004 0.00004 -3.06198 D90 0.07934 0.00000 0.00000 0.00004 0.00004 0.07938 D91 0.08229 0.00000 0.00000 0.00004 0.00004 0.08233 D92 -3.05953 -0.00000 0.00000 0.00004 0.00004 -3.05950 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000044 0.000004 NO Predicted change in Energy=-2.310977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568439 2.601302 2 9 0 -3.556838 -0.948634 1.732520 3 9 0 -6.924164 -0.956241 -1.508447 4 8 0 -0.782461 0.317873 -1.213056 5 7 0 -2.185524 1.986130 0.811774 6 7 0 1.563813 -1.043257 0.235931 7 7 0 -1.977173 2.728118 -0.296792 8 7 0 -3.799999 3.456465 0.806323 9 7 0 8.661256 0.770455 -1.745192 10 6 0 -1.503147 -0.183672 -0.114875 11 6 0 -0.863787 -1.545501 0.272740 12 6 0 -1.377445 0.813518 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773881 -2.473133 -0.935631 15 6 0 0.492092 -1.363904 0.888207 16 6 0 -3.929419 -0.769893 0.444905 17 6 0 -3.407399 -0.218016 -1.795944 18 6 0 2.656648 -0.934451 1.064375 19 6 0 -5.260751 -0.965009 0.137139 20 6 0 -4.734528 -0.403548 -2.158108 21 6 0 -3.281073 2.423668 1.445409 22 6 0 2.397084 -1.182583 2.384956 23 6 0 -5.637958 -0.774187 -1.180006 24 6 0 3.953444 -0.572926 0.482732 25 6 0 -2.970385 3.596938 -0.251952 26 6 0 5.120808 -0.537398 1.252839 27 6 0 4.031237 -0.254648 -0.876974 28 6 0 6.331909 -0.191548 0.686071 29 6 0 5.237736 0.091862 -1.455185 30 6 0 6.396816 0.125691 -0.674847 31 6 0 7.646048 0.481580 -1.265319 32 1 0 -1.518434 -1.986323 1.025285 33 1 0 -0.334421 1.113630 1.139835 34 1 0 -1.701177 0.378220 1.996738 35 1 0 -0.098825 -2.050043 -1.675081 36 1 0 -1.754761 -2.608258 -1.388274 37 1 0 -0.394637 -3.447274 -0.632348 38 1 0 -1.022496 1.255025 -1.303292 39 1 0 -2.679146 0.066383 -2.540512 40 1 0 -5.972092 -1.251219 0.896119 41 1 0 -5.068060 -0.265305 -3.175534 42 1 0 -3.649201 1.970910 2.350775 43 1 0 3.071656 -1.160820 3.223309 44 1 0 -3.091771 4.355837 -1.006493 45 1 0 5.088277 -0.786926 2.303823 46 1 0 3.129392 -0.282506 -1.469864 47 1 0 7.228773 -0.167820 1.287726 48 1 0 5.289337 0.337085 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521005 4.240003 6.279422 0.000000 5 N 4.941976 3.367657 6.041166 2.975164 0.000000 6 N 2.557707 5.335710 8.665805 3.075263 4.854514 7 N 5.853847 4.486865 6.286121 2.841858 1.350139 8 N 7.008937 4.507978 5.881372 4.799395 2.183677 9 N 9.329282 12.819188 15.682565 9.469519 11.210199 10 C 3.787831 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344133 2.384610 3.809194 12 C 3.544488 2.883050 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822972 14 C 3.954013 4.145839 6.360430 2.804774 4.993114 15 C 1.743646 4.156820 7.804549 2.977947 4.289312 16 C 5.209069 1.352301 3.580335 3.719598 3.281985 17 C 6.196669 3.606410 3.604895 2.741757 3.626491 18 C 2.533757 6.249323 9.920274 4.310740 5.660409 19 C 6.519260 2.334272 2.339866 4.850144 4.315249 20 C 7.350514 4.101348 2.349901 4.127033 4.585650 21 C 5.786124 3.395718 5.781103 4.212466 1.339089 22 C 1.710648 5.994130 10.104231 5.030563 5.789295 23 C 7.460996 3.583894 1.339904 4.976901 4.848283 24 C 3.971891 7.622826 11.064994 5.108622 6.659127 25 C 6.973053 4.994425 6.159755 4.057462 2.083800 26 C 4.693867 8.700618 12.364524 6.454511 7.742429 27 C 4.962487 8.054189 10.995990 4.859261 6.820635 28 C 6.064792 9.972741 13.458236 7.381088 8.792312 29 C 6.276922 9.412153 12.207095 6.029301 7.989502 30 C 6.749112 10.296836 13.390817 7.201988 8.906618 31 C 8.172087 11.684914 14.643003 8.430261 10.160600 32 H 2.789244 2.394175 6.058282 3.295625 4.033730 33 H 3.239400 3.871458 7.397464 2.523899 2.072550 34 H 3.183853 2.296482 6.430139 3.339230 2.055263 35 H 4.385294 4.978223 6.914436 2.507559 5.179716 36 H 4.821292 3.967517 5.428290 3.088416 5.112159 37 H 3.909530 4.672828 7.043261 3.829355 5.900394 38 H 5.132300 4.527158 6.305670 0.971603 2.522033 39 H 6.390078 4.478773 4.486769 2.328691 3.894473 40 H 6.937041 2.573825 2.602958 5.817468 4.982533 41 H 8.298029 5.180707 2.588763 4.749503 5.410786 42 H 5.647605 2.985717 5.846981 4.863293 2.123937 43 H 2.442976 6.797383 11.061094 6.059875 6.584583 44 H 7.926610 5.987979 6.569426 4.656257 3.121360 45 H 4.423413 8.665480 12.603999 6.932141 7.926173 46 H 4.890311 7.443432 10.076180 3.965981 6.212964 47 H 6.762500 10.822981 14.448038 8.406526 9.669282 48 H 7.097244 9.893113 12.322240 6.207982 8.342728 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588682 10.913591 13.000298 0.000000 10 C 3.204402 2.955726 4.401675 10.338441 0.000000 11 C 2.479284 4.452843 5.824578 10.008104 1.553577 12 C 3.573779 2.420059 3.593955 10.422412 1.543450 13 C 4.635003 3.282230 4.147047 11.755471 1.526406 14 C 2.980255 5.376713 6.881274 10.009898 2.539114 15 C 1.294938 4.924037 6.454821 8.844519 2.525886 16 C 5.503998 4.073998 4.243757 12.872230 2.558086 17 C 5.433460 3.601764 4.519706 12.109173 2.540344 18 C 1.375662 6.061311 7.812492 6.845121 4.388416 19 C 6.825728 4.960783 4.704364 14.155468 3.846243 20 C 6.768290 4.568898 4.955896 13.453468 3.829487 21 C 6.079089 2.197296 1.320752 12.471257 3.520473 22 C 2.309125 6.451316 7.900423 7.753214 4.739069 23 C 7.344575 5.142719 5.022153 14.393501 4.310438 24 C 2.447950 6.832040 8.743946 5.378830 5.503003 25 C 6.506027 1.320352 1.352013 12.062912 4.057659 26 C 3.733926 7.965317 9.784228 4.820108 6.772926 27 C 2.819334 6.733089 8.828029 4.820966 5.587059 28 C 4.864439 8.861789 10.769309 3.501763 7.875892 29 C 4.200723 7.768309 9.905333 3.502154 6.878361 30 C 5.055084 8.777200 10.828803 2.586319 7.925824 31 C 6.447671 9.929318 12.006400 1.159471 9.245207 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012058 2.714609 4.196467 9.453219 2.150165 34 H 3.972555 3.295220 3.911232 11.024332 2.194048 35 H 2.725794 5.315890 7.083621 9.203213 2.808861 36 H 4.012506 5.451395 6.766102 10.956117 2.750177 37 H 3.220052 6.383767 7.831212 10.051709 3.485350 38 H 3.786859 2.023475 4.124481 9.705933 1.926969 39 H 5.190630 3.551321 4.893902 11.390038 2.707253 40 H 7.567626 5.763465 5.185397 15.006617 4.704597 41 H 7.498336 5.176999 5.595958 13.842427 4.699245 42 H 6.382263 3.221592 2.148243 13.029405 3.914998 43 H 3.348409 7.280496 8.624430 7.723953 5.746922 44 H 7.236594 2.096538 2.144005 12.309926 4.891406 45 H 4.094353 8.308990 9.962445 5.620154 7.047047 46 H 2.437113 6.042927 8.196182 5.637911 4.827648 47 H 5.827901 9.779908 11.618993 3.482953 8.843866 48 H 4.827374 7.962424 10.164577 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064926 1.389943 3.842438 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396518 5.859855 4.258649 2.213768 19 C 4.437189 4.369026 2.443129 4.853584 5.815361 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431655 5.994500 5.375216 22 C 3.902108 4.471730 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158041 6.496367 24 C 4.918914 5.538031 6.991661 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640092 8.275355 6.579044 4.716044 27 C 5.191282 5.842347 7.011911 5.292851 4.107537 28 C 7.333626 7.783411 9.376168 7.637263 5.959760 29 C 6.549448 7.112652 8.277420 6.556575 5.489251 30 C 7.510470 7.994354 9.381568 7.631565 6.287114 31 C 8.882116 9.323321 10.679009 8.929403 7.695620 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754484 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154608 5.039804 3.415750 5.645333 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943875 2.859311 3.756698 6.230365 5.514562 43 H 4.933716 5.328012 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776641 8.535255 6.906681 4.843737 46 H 4.536222 5.281592 6.177564 4.507748 3.699362 47 H 8.271501 8.665073 10.352900 8.619759 6.853692 48 H 7.009062 7.573955 8.532534 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742950 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408840 4.183398 6.832180 4.136886 4.805311 22 C 6.630140 7.218195 1.368531 7.983887 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713646 1.466523 9.229006 9.082048 25 C 4.524883 4.138692 7.343685 5.119426 4.769645 26 C 9.089192 9.062416 2.503048 10.450091 10.429771 27 C 8.086092 7.495275 2.473957 9.374117 8.860142 28 C 10.280443 10.050632 3.768628 11.631394 11.428050 29 C 9.401579 8.657395 3.750135 10.671021 10.009274 30 C 10.425308 9.874088 4.258832 11.736602 11.242196 31 C 11.767859 11.088268 5.685660 13.063115 12.444243 32 H 2.762136 3.828111 4.305725 3.979551 4.793999 33 H 4.117596 4.453681 3.625855 5.440116 5.704314 34 H 2.948120 4.201324 4.645756 4.234730 5.203376 35 H 4.561423 3.783859 4.042499 5.577358 4.943076 36 H 3.386631 2.934393 5.317673 4.161625 3.785816 37 H 4.563281 4.567143 4.301568 5.516595 5.516056 38 H 3.950530 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350054 4.695226 7.061139 4.014585 5.210183 43 H 7.542375 8.249845 2.210084 8.887733 9.511552 44 H 5.392709 4.652202 8.082077 5.858649 5.164940 45 H 9.207318 9.450304 2.733279 10.574905 10.795522 46 H 7.330123 6.545237 2.659114 8.569876 7.894908 47 H 11.206163 11.074280 4.641329 12.567719 12.451904 48 H 9.742650 8.743321 4.614765 10.953833 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791853 0.000000 23 C 4.761721 8.799866 0.000000 24 C 7.889522 2.532270 9.736540 0.000000 25 C 2.086653 7.655510 5.204226 8.115845 0.000000 26 C 8.910477 3.019375 11.032943 1.398951 9.210024 27 C 8.126297 3.764533 9.687883 1.398626 8.015490 28 C 9.991265 4.399001 12.128455 2.417414 10.087874 29 C 9.296282 4.943702 10.913592 2.418030 9.005919 30 C 10.170434 5.203060 12.078939 2.792512 9.998643 31 C 11.424611 6.606479 13.343502 4.219359 11.110402 32 H 4.767748 4.222083 4.827324 5.677455 5.908663 33 H 3.239187 3.779423 6.088762 4.654250 3.879716 34 H 2.642706 4.402563 5.188255 5.930568 4.126456 35 H 6.314923 4.844167 5.705691 4.822750 6.493039 36 H 5.973246 5.788577 4.299583 6.342464 6.424440 37 H 6.864149 4.693256 5.910816 5.330205 7.510000 38 H 3.744630 5.589153 5.043351 5.593860 3.222444 39 H 4.669762 7.182497 3.363348 7.317102 4.217481 40 H 4.587820 8.500850 2.156269 9.957270 5.816608 41 H 5.637110 9.353546 2.136792 9.739871 5.278683 42 H 1.077124 6.819329 4.894602 8.231701 3.143079 43 H 7.507773 1.076271 9.767090 2.938355 8.439192 44 H 3.127448 8.503149 5.729775 8.726142 1.077030 45 H 9.005043 2.721332 11.277825 2.156389 9.523250 46 H 7.544287 4.025674 8.785909 2.139168 7.330804 47 H 10.825781 5.057556 13.115264 3.397043 10.980293 48 H 9.665407 5.881906 11.063417 3.397907 9.161375 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700718 4.999867 6.808035 6.231137 7.041211 34 H 6.923238 6.443548 8.159225 7.755403 8.531039 35 H 6.172955 4.573601 7.098125 5.754562 6.922979 36 H 7.650972 6.267270 8.691238 7.496008 8.627379 37 H 6.514709 5.462697 7.588438 6.702698 7.674094 38 H 6.891064 5.291604 7.754831 6.369185 7.531038 39 H 8.694443 6.920958 9.574783 7.990970 9.265922 40 H 11.121565 10.208016 12.351334 11.532247 12.544070 41 H 11.112945 9.385131 12.036475 10.454501 11.740941 42 H 9.187499 8.623259 10.347465 9.848543 10.652778 43 H 2.910400 4.307467 4.243385 5.305603 5.282747 44 H 9.823176 8.485905 10.599492 9.368217 10.394105 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358956 3.320349 0.000000 34 H 9.900622 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684682 0.000000 36 H 9.896334 2.503581 4.718173 4.514447 1.770872 37 H 8.971575 2.478920 4.893476 4.822193 1.768347 38 H 8.703064 4.021760 2.542107 3.481320 3.451792 39 H 10.411923 4.275016 4.487696 4.651914 3.447649 40 H 13.897055 4.515765 6.118434 4.701824 6.460995 41 H 12.878482 5.762693 6.552191 6.205032 5.489075 42 H 11.953113 4.685807 3.631676 2.541024 6.706769 43 H 6.615914 5.155744 4.595144 5.162660 5.902279 44 H 11.418302 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835337 5.862818 6.895546 6.658315 46 H 4.585395 5.543559 4.556065 5.982331 3.686148 47 H 2.667185 8.938090 7.672411 8.974679 8.124942 48 H 2.667297 8.013399 6.747031 8.315312 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604982 2.384968 0.000000 40 H 4.984565 6.186023 5.968012 4.938624 0.000000 41 H 4.434149 6.199484 4.709913 2.494029 4.285751 42 H 6.207912 6.989129 4.556784 5.337876 4.230125 43 H 6.830526 5.666494 6.564183 8.234039 9.338810 44 H 7.101547 8.264566 3.739656 4.574154 6.584470 45 H 7.985987 6.764680 7.383927 9.193942 11.159254 46 H 5.410244 4.809987 4.430567 5.916682 9.453745 47 H 9.686103 8.518091 8.764776 10.624364 13.251035 48 H 7.716468 7.080949 6.490652 7.973154 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392407 7.465854 0.000000 44 H 5.474067 4.155701 9.290455 0.000000 45 H 11.551910 9.162499 2.247668 10.213686 0.000000 46 H 8.373042 8.100895 4.775002 7.773790 4.281633 47 H 13.082136 11.137080 4.691924 11.499589 2.448973 48 H 10.396476 10.303202 6.323592 9.414995 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651193753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252998858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3470. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3470. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003353 -0.000002176 2 9 0.000000395 -0.000003449 -0.000000891 3 9 0.000000132 -0.000000150 -0.000000591 4 8 -0.000000130 0.000001350 0.000000713 5 7 -0.000000444 -0.000001829 0.000002924 6 7 0.000000331 0.000000206 -0.000001403 7 7 -0.000000874 -0.000000070 0.000004059 8 7 -0.000000801 -0.000002048 0.000005110 9 7 -0.000000458 0.000005125 0.000000497 10 6 0.000000104 -0.000000378 -0.000000111 11 6 0.000000406 -0.000000373 -0.000001890 12 6 -0.000000225 -0.000001857 0.000001318 13 6 -0.000000044 -0.000000301 -0.000000189 14 6 0.000000710 0.000000938 -0.000003201 15 6 0.000000462 -0.000001115 -0.000001701 16 6 0.000000263 -0.000001926 -0.000000495 17 6 -0.000000103 0.000001335 0.000000121 18 6 0.000000326 -0.000000627 -0.000001387 19 6 0.000000317 -0.000001830 -0.000000728 20 6 -0.000000117 0.000001403 -0.000000031 21 6 -0.000000787 -0.000003084 0.000003784 22 6 0.000000588 -0.000002481 -0.000001649 23 6 0.000000105 -0.000000128 -0.000000634 24 6 0.000000240 0.000000612 -0.000000931 25 6 -0.000001441 -0.000000772 0.000005101 26 6 0.000000191 -0.000000129 -0.000001030 27 6 -0.000000016 0.000002442 -0.000000486 28 6 -0.000000001 0.000001050 -0.000000530 29 6 -0.000000272 0.000003572 -0.000000181 30 6 -0.000000138 0.000002956 -0.000000212 31 6 -0.000000149 0.000004085 0.000000161 32 1 0.000000649 -0.000001868 -0.000002389 33 1 -0.000000315 -0.000001627 0.000001679 34 1 0.000000003 -0.000003294 0.000000839 35 1 0.000000495 0.000002241 -0.000002647 36 1 0.000000698 0.000001335 -0.000003250 37 1 0.000001006 0.000000734 -0.000004516 38 1 -0.000000516 0.000001404 0.000001941 39 1 -0.000000289 0.000002575 0.000000466 40 1 0.000000403 -0.000003105 -0.000001070 41 1 -0.000000185 0.000002707 0.000000195 42 1 -0.000000482 -0.000004372 0.000003158 43 1 0.000000596 -0.000003363 -0.000001682 44 1 -0.000001466 0.000000376 0.000006299 45 1 0.000000407 -0.000001492 -0.000001355 46 1 -0.000000054 0.000002962 -0.000000516 47 1 0.000000153 0.000000547 -0.000000644 48 1 -0.000000334 0.000005067 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000053 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 2.32D-11 DEPred=-2.31D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.20437311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 0.00000 0.00000 -0.00000 -0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 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2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 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0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000030 0.000004 NO Predicted change in Energy=-1.387509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568486 2.601285 2 9 0 -3.556830 -0.948621 1.732526 3 9 0 -6.924181 -0.956215 -1.508415 4 8 0 -0.782463 0.317851 -1.213076 5 7 0 -2.185495 1.986125 0.811764 6 7 0 1.563806 -1.043268 0.235923 7 7 0 -1.977155 2.728104 -0.296811 8 7 0 -3.799948 3.456485 0.806336 9 7 0 8.661243 0.770515 -1.745162 10 6 0 -1.503145 -0.183686 -0.114889 11 6 0 -0.863794 -1.545517 0.272725 12 6 0 -1.377425 0.813506 1.056454 13 6 0 -2.968400 -0.395096 -0.486710 14 6 0 -0.773891 -2.473150 -0.935647 15 6 0 0.492086 -1.363929 0.888193 16 6 0 -3.929419 -0.769883 0.444912 17 6 0 -3.407411 -0.218023 -1.795944 18 6 0 2.656639 -0.934468 1.064369 19 6 0 -5.260755 -0.964988 0.137158 20 6 0 -4.734544 -0.403546 -2.158097 21 6 0 -3.281025 2.423683 1.445417 22 6 0 2.397075 -1.182618 2.384946 23 6 0 -5.637971 -0.774171 -1.179986 24 6 0 3.953435 -0.572928 0.482734 25 6 0 -2.970355 3.596937 -0.251958 26 6 0 5.120789 -0.537364 1.252852 27 6 0 4.031235 -0.254669 -0.876977 28 6 0 6.331889 -0.191499 0.686092 29 6 0 5.237734 0.091855 -1.455180 30 6 0 6.396805 0.125719 -0.674830 31 6 0 7.646037 0.481625 -1.265294 32 1 0 -1.518443 -1.986337 1.025269 33 1 0 -0.334398 1.113608 1.139809 34 1 0 -1.701153 0.378212 1.996725 35 1 0 -0.098829 -2.050064 -1.675094 36 1 0 -1.754771 -2.608265 -1.388294 37 1 0 -0.394657 -3.447294 -0.632364 38 1 0 -1.022493 1.255004 -1.303313 39 1 0 -2.679161 0.066365 -2.540519 40 1 0 -5.972093 -1.251188 0.896144 41 1 0 -5.068082 -0.265306 -3.175521 42 1 0 -3.649142 1.970936 2.350794 43 1 0 3.071646 -1.160863 3.223301 44 1 0 -3.091745 4.355833 -1.006501 45 1 0 5.088252 -0.786872 2.303840 46 1 0 3.129398 -0.282553 -1.469876 47 1 0 7.228746 -0.167742 1.287757 48 1 0 5.289342 0.337062 -2.506086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521016 4.240003 6.279423 0.000000 5 N 4.941983 3.367655 6.041170 2.975166 0.000000 6 N 2.557707 5.335699 8.665807 3.075260 4.854490 7 N 5.853860 4.486857 6.286116 2.841857 1.350139 8 N 7.008940 4.507981 5.881396 4.799402 2.183677 9 N 9.329282 12.819166 15.682572 9.469509 11.210142 10 C 3.787836 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344133 2.384609 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822975 14 C 3.954007 4.145851 6.360442 2.804768 4.993116 15 C 1.743645 4.156813 7.804548 2.977951 4.289306 16 C 5.209061 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741759 3.626498 18 C 2.533757 6.249307 9.920272 4.310741 5.660383 19 C 6.519250 2.334272 2.339866 4.850145 4.315251 20 C 7.350510 4.101348 2.349901 4.127036 4.585657 21 C 5.786124 3.395723 5.781126 4.212473 1.339089 22 C 1.710648 5.994113 10.104223 5.030570 5.789282 23 C 7.460989 3.583895 1.339904 4.976902 4.848287 24 C 3.971890 7.622808 11.064994 5.108619 6.659089 25 C 6.973063 4.994420 6.159757 4.057466 2.083801 26 C 4.693865 8.700591 12.364519 6.454501 7.742373 27 C 4.962488 8.054179 10.996000 4.859263 6.820611 28 C 6.064790 9.972714 13.458233 7.381076 8.792251 29 C 6.276922 9.412141 12.207106 6.029300 7.989469 30 C 6.749111 10.296816 13.390822 7.201980 8.906568 31 C 8.172086 11.684894 14.643009 8.430253 10.160547 32 H 2.789240 2.394178 6.058276 3.295624 4.033733 33 H 3.239415 3.871456 7.397465 2.523897 2.072549 34 H 3.183852 2.296481 6.430141 3.339230 2.055263 35 H 4.385287 4.978235 6.914457 2.507557 5.179717 36 H 4.821288 3.967537 5.428305 3.088404 5.112162 37 H 3.909521 4.672837 7.043268 3.829352 5.900394 38 H 5.132315 4.527156 6.305669 0.971603 2.522035 39 H 6.390081 4.478773 4.486769 2.328693 3.894481 40 H 6.937029 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749505 5.410794 42 H 5.647598 2.985731 5.847015 4.863302 2.123937 43 H 2.442975 6.797364 11.061084 6.059884 6.584572 44 H 7.926622 5.987972 6.569424 4.656260 3.121360 45 H 4.423411 8.665449 12.603987 6.932129 7.926109 46 H 4.890313 7.443431 10.076197 3.965992 6.212960 47 H 6.762498 10.822950 14.448031 8.406512 9.669212 48 H 7.097245 9.893107 12.322258 6.207984 8.342705 6 7 8 9 10 6 N 0.000000 7 N 5.200525 0.000000 8 N 7.024458 2.251677 0.000000 9 N 7.588683 10.913541 13.000225 0.000000 10 C 3.204394 2.955724 4.401682 10.338427 0.000000 11 C 2.479284 4.452840 5.824583 10.008106 1.553576 12 C 3.573755 2.420059 3.593955 10.422368 1.543451 13 C 4.634999 3.282226 4.147061 11.755464 1.526407 14 C 2.980262 5.376709 6.881286 10.009916 2.539114 15 C 1.294938 4.924035 6.454816 8.844520 2.525885 16 C 5.503993 4.073991 4.243769 12.872219 2.558087 17 C 5.433461 3.601763 4.519730 12.109177 2.540345 18 C 1.375662 6.061295 7.812462 6.845121 4.388409 19 C 6.825725 4.960775 4.704379 14.155462 3.846244 20 C 6.768293 4.568896 4.955923 13.453477 3.829488 21 C 6.079064 2.197296 1.320752 12.471187 3.520481 22 C 2.309125 6.451315 7.900404 7.753213 4.739067 23 C 7.344576 5.142713 5.022176 14.393505 4.310439 24 C 2.447950 6.832012 8.743902 5.378830 5.502992 25 C 6.506009 1.320352 1.352012 12.062852 4.057660 26 C 3.733927 7.965271 9.784158 4.820108 6.772910 27 C 2.819334 6.733074 8.828003 4.820966 5.587055 28 C 4.864441 8.861738 10.769233 3.501764 7.875875 29 C 4.200724 7.768285 9.905296 3.502154 6.878354 30 C 5.055085 8.777159 10.828741 2.586319 7.925811 31 C 6.447673 9.929272 12.006332 1.159471 9.245193 32 H 3.318539 4.917750 5.905718 10.904197 2.133013 33 H 3.012026 2.714613 4.196465 9.453164 2.150165 34 H 3.972529 3.295220 3.911231 11.024285 2.194048 35 H 2.725799 5.315888 7.083634 9.203229 2.808864 36 H 4.012511 5.451387 6.766117 10.956133 2.750175 37 H 3.220069 6.383764 7.831222 10.051744 3.485350 38 H 3.786851 2.023475 4.124487 9.705910 1.926968 39 H 5.190634 3.551323 4.893926 11.390047 2.707253 40 H 7.567622 5.763457 5.185408 15.006608 4.704598 41 H 7.498341 5.176998 5.595988 13.842442 4.699246 42 H 6.382236 3.221592 2.148243 13.029330 3.915008 43 H 3.348409 7.280498 8.624409 7.723952 5.746921 44 H 7.236578 2.096538 2.144005 12.309867 4.891406 45 H 4.094355 8.308936 9.962364 5.620154 7.047028 46 H 2.437112 6.042932 8.196181 5.637911 4.827652 47 H 5.827902 9.779846 11.618902 3.482954 8.843845 48 H 4.827374 7.962409 10.164553 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055441 0.000000 15 C 1.500062 2.874823 3.847592 2.481826 0.000000 16 C 3.166910 3.064927 1.389944 3.842450 4.483202 17 C 3.537176 3.649803 1.392184 3.572272 4.870705 18 C 3.659718 4.396494 5.859850 4.258655 2.213768 19 C 4.437191 4.369027 2.443129 4.853597 5.815358 20 C 4.711232 4.804664 2.431639 4.632971 6.125348 21 C 4.792991 2.523421 3.431671 5.994511 5.375209 22 C 3.902107 4.471718 6.136361 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158052 6.496366 24 C 4.918915 5.537998 6.991655 5.288691 3.573656 25 C 5.581911 3.463648 3.998930 6.491367 6.156187 26 C 6.147541 6.640046 8.275343 6.579061 4.716045 27 C 5.191283 5.842325 7.011913 5.292858 4.107537 28 C 7.333628 7.783363 9.376156 7.637282 5.959760 29 C 6.549449 7.112624 8.277420 6.556584 5.489252 30 C 7.510472 7.994314 9.381562 7.631581 6.287114 31 C 8.882118 9.323279 10.679003 8.929420 7.695621 32 H 1.090509 2.803566 2.630686 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167194 2.623847 34 H 2.715526 1.085537 2.893332 4.193910 3.012340 35 H 2.152612 4.158870 3.519321 1.086965 2.718530 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727420 38 H 3.217452 2.426808 2.678847 3.754479 3.735700 39 H 3.715920 3.897556 2.124791 3.557359 4.884528 40 H 5.154610 5.039804 3.415750 5.645348 6.465167 41 H 5.586178 5.717901 3.413973 5.322752 6.973967 42 H 4.943883 2.859311 3.756720 6.230382 5.514553 43 H 4.933715 5.328002 7.129709 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334652 6.776590 8.535239 6.906702 4.843737 46 H 4.536223 5.281586 6.177574 4.507747 3.699362 47 H 8.271503 8.665018 10.352884 8.619781 6.853693 48 H 7.009064 7.573934 8.532540 6.864865 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617173 6.742951 0.000000 19 C 1.380302 2.780238 7.971561 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408854 4.183420 6.832147 4.136903 4.805336 22 C 6.630129 7.218195 1.368531 7.983876 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885405 7.713648 1.466523 9.228999 9.082051 25 C 4.524881 4.138700 7.343665 5.119424 4.769653 26 C 9.089175 9.062413 2.503048 10.450076 10.429769 27 C 8.086090 7.495285 2.473957 9.374119 8.860154 28 C 10.280426 10.050630 3.768628 11.631381 11.428050 29 C 9.401576 8.657405 3.750135 10.671023 10.009288 30 C 10.425298 9.874092 4.258832 11.736596 11.242204 31 C 11.767848 11.088273 5.685660 13.063110 12.444252 32 H 2.762134 3.828103 4.305725 3.979547 4.793992 33 H 4.117596 4.453683 3.625825 5.440117 5.704317 34 H 2.948121 4.201327 4.645726 4.234731 5.203379 35 H 4.561438 3.783873 4.042502 5.577377 4.943094 36 H 3.386649 2.934391 5.317677 4.161645 3.785820 37 H 4.563288 4.567142 4.301582 5.516604 5.516057 38 H 3.950528 2.846107 4.892415 4.996617 4.154608 39 H 3.342941 1.079637 6.516721 3.859828 2.142817 40 H 2.146574 3.859062 8.636182 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350079 4.695254 7.061101 4.014615 5.210216 43 H 7.542362 8.249845 2.210084 8.887720 9.511550 44 H 5.392705 4.652207 8.082061 5.858643 5.164944 45 H 9.207296 9.450296 2.733279 10.574884 10.795515 46 H 7.330130 6.545254 2.659115 8.569886 7.894927 47 H 11.206142 11.074275 4.641328 12.567701 12.451901 48 H 9.742652 8.743336 4.614765 10.953840 10.057231 21 22 23 24 25 21 C 0.000000 22 C 6.791829 0.000000 23 C 4.761743 8.799859 0.000000 24 C 7.889477 2.532270 9.736539 0.000000 25 C 2.086654 7.655503 5.204228 8.115813 0.000000 26 C 8.910408 3.019372 11.032936 1.398951 9.209969 27 C 8.126268 3.764533 9.687891 1.398626 8.015472 28 C 9.991190 4.398998 12.128450 2.417414 10.087812 29 C 9.296243 4.943703 10.913600 2.418030 9.005891 30 C 10.170373 5.203059 12.078941 2.792512 9.998594 31 C 11.424545 6.606478 13.343506 4.219359 11.110347 32 H 4.767756 4.222081 4.827318 5.677456 5.908664 33 H 3.239183 3.779414 6.088764 4.654208 3.879718 34 H 2.642704 4.402543 5.188257 5.930531 4.126456 35 H 6.314933 4.844164 5.705710 4.822758 6.493043 36 H 5.973263 5.788578 4.299597 6.342472 6.424441 37 H 6.864158 4.693260 5.910821 5.330228 7.510002 38 H 3.744636 5.589160 5.043351 5.593849 3.222448 39 H 4.669783 7.182502 3.363347 7.317108 4.217493 40 H 4.587834 8.500836 2.156269 9.957261 5.816604 41 H 5.637136 9.353547 2.136792 9.739878 5.278693 42 H 1.077124 6.819297 4.894635 8.231650 3.143080 43 H 7.507748 1.076271 9.767082 2.938355 8.439187 44 H 3.127449 8.503147 5.729774 8.726113 1.077030 45 H 9.004963 2.721328 11.277812 2.156389 9.523184 46 H 7.544281 4.025676 8.785925 2.139168 7.330809 47 H 10.825693 5.057553 13.115255 3.397043 10.980219 48 H 9.665379 5.881907 11.063432 3.397907 9.161358 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116874 8.060037 7.491157 8.366736 33 H 5.700662 4.999836 6.807977 6.231099 7.041160 34 H 6.923187 6.443522 8.159173 7.755372 8.530996 35 H 6.172968 4.573605 7.098140 5.754570 6.922992 36 H 7.650987 6.267274 8.691255 7.496015 8.627392 37 H 6.514743 5.462712 7.588475 6.702719 7.674125 38 H 6.891043 5.291601 7.754808 6.369177 7.531020 39 H 8.694445 6.920972 9.574787 7.990984 9.265931 40 H 11.121547 10.208016 12.351318 11.532246 12.544061 41 H 11.112948 9.385148 12.036480 10.454520 11.740954 42 H 9.187423 8.623225 10.347384 9.848500 10.652712 43 H 2.910396 4.307468 4.243381 5.305603 5.282746 44 H 9.823124 8.485891 10.599433 9.368192 10.394058 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358903 3.320353 0.000000 34 H 9.900577 2.562851 1.772888 0.000000 35 H 8.158451 3.051447 4.241226 4.684680 0.000000 36 H 9.896349 2.503584 4.718167 4.514452 1.770872 37 H 8.971609 2.478919 4.893471 4.822193 1.768348 38 H 8.703044 4.021759 2.542108 3.481321 3.451790 39 H 10.411933 4.275008 4.487699 4.651917 3.447658 40 H 13.897047 4.515763 6.118434 4.701824 6.461014 41 H 12.878497 5.762684 6.552194 6.205035 5.489091 42 H 11.953042 4.685819 3.631670 2.541022 6.706783 43 H 6.615913 5.155741 4.595138 5.162640 5.902276 44 H 11.418249 6.842989 4.766721 5.174416 7.102118 45 H 4.570566 6.835340 5.862757 6.895488 6.658332 46 H 4.585395 5.543560 4.556051 5.982321 3.686144 47 H 2.667186 8.938093 7.672346 8.974620 8.124960 48 H 2.667297 8.013400 6.747001 8.315288 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932975 4.791237 0.000000 39 H 3.055448 4.604977 2.384971 0.000000 40 H 4.984589 6.186034 5.968010 4.938623 0.000000 41 H 4.434148 6.199484 4.709915 2.494029 4.285751 42 H 6.207939 6.989143 4.556791 5.337902 4.230152 43 H 6.830526 5.666496 6.564193 8.234045 9.338792 44 H 7.101544 8.264566 3.739658 4.574163 6.584462 45 H 7.986006 6.764720 7.383903 9.193940 11.159230 46 H 5.410240 4.809987 4.430579 5.916703 9.453753 47 H 9.686123 8.518134 8.764748 10.624365 13.251014 48 H 7.716472 7.080963 6.490650 7.973174 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128159 0.000000 43 H 10.392407 7.465817 0.000000 44 H 5.474074 4.155702 9.290455 0.000000 45 H 11.551907 9.162410 2.247660 10.213624 0.000000 46 H 8.373064 8.100885 4.775005 7.773800 4.281633 47 H 13.082139 11.136985 4.691918 11.499517 2.448972 48 H 10.396501 10.303170 6.323593 9.414982 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656662870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258468101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2237 2095. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003219 -0.000001959 2 9 0.000000432 -0.000003495 -0.000000838 3 9 0.000000179 -0.000000131 -0.000000628 4 8 -0.000000358 0.000001414 0.000000536 5 7 -0.000000761 -0.000001770 0.000003146 6 7 0.000000334 0.000000140 -0.000001421 7 7 -0.000000935 -0.000000489 0.000003798 8 7 -0.000001383 -0.000002661 0.000005022 9 7 -0.000000387 0.000005041 0.000000500 10 6 -0.000000013 -0.000000296 0.000000127 11 6 0.000000494 -0.000000862 -0.000001923 12 6 -0.000000185 -0.000001877 0.000001364 13 6 0.000000166 -0.000000251 -0.000000115 14 6 0.000000644 0.000001077 -0.000003111 15 6 0.000000466 -0.000001022 -0.000001770 16 6 0.000000204 -0.000001763 -0.000000711 17 6 -0.000000087 0.000001376 0.000000103 18 6 0.000000344 -0.000000583 -0.000001315 19 6 0.000000269 -0.000001860 -0.000000803 20 6 -0.000000058 0.000001450 -0.000000048 21 6 -0.000000541 -0.000002825 0.000003593 22 6 0.000000480 -0.000002518 -0.000001637 23 6 0.000000122 -0.000000242 -0.000000295 24 6 0.000000143 0.000000572 -0.000001000 25 6 -0.000000906 -0.000000284 0.000005588 26 6 0.000000283 -0.000000064 -0.000000968 27 6 -0.000000031 0.000002465 -0.000000547 28 6 0.000000158 0.000001075 -0.000000717 29 6 -0.000000100 0.000003651 -0.000000134 30 6 -0.000000119 0.000002890 -0.000000167 31 6 -0.000000358 0.000004173 0.000000169 32 1 0.000000691 -0.000001875 -0.000002463 33 1 -0.000000271 -0.000001686 0.000001654 34 1 0.000000012 -0.000003193 0.000000734 35 1 0.000000470 0.000002235 -0.000002625 36 1 0.000000668 0.000001311 -0.000003275 37 1 0.000001006 0.000000726 -0.000004501 38 1 -0.000000544 0.000001491 0.000001890 39 1 -0.000000211 0.000002626 0.000000406 40 1 0.000000470 -0.000003097 -0.000001110 41 1 -0.000000206 0.000002707 0.000000156 42 1 -0.000000446 -0.000004310 0.000003019 43 1 0.000000587 -0.000003434 -0.000001686 44 1 -0.000001495 0.000000392 0.000006255 45 1 0.000000391 -0.000001550 -0.000001315 46 1 -0.000000064 0.000002984 -0.000000479 47 1 0.000000101 0.000000509 -0.000000683 48 1 -0.000000335 0.000005052 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001870 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 0.000000059 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= -3.18D-12 DEPred=-1.39D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.51561230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 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2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 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-0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.789810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568431 2.601303 2 9 0 -3.556839 -0.948638 1.732519 3 9 0 -6.924162 -0.956244 -1.508451 4 8 0 -0.782461 0.317878 -1.213053 5 7 0 -2.185529 1.986130 0.811778 6 7 0 1.563814 -1.043255 0.235931 7 7 0 -1.977177 2.728120 -0.296787 8 7 0 -3.800008 3.456461 0.806325 9 7 0 8.661260 0.770443 -1.745196 10 6 0 -1.503147 -0.183670 -0.114873 11 6 0 -0.863786 -1.545498 0.272741 12 6 0 -1.377448 0.813520 1.056473 13 6 0 -2.968396 -0.395092 -0.486709 14 6 0 -0.773879 -2.473130 -0.935631 15 6 0 0.492093 -1.363900 0.888208 16 6 0 -3.929419 -0.769895 0.444903 17 6 0 -3.407397 -0.218013 -1.795944 18 6 0 2.656649 -0.934449 1.064375 19 6 0 -5.260750 -0.965012 0.137136 20 6 0 -4.734526 -0.403546 -2.158109 21 6 0 -3.281081 2.423664 1.445410 22 6 0 2.397085 -1.182578 2.384956 23 6 0 -5.637957 -0.774189 -1.180009 24 6 0 3.953446 -0.572926 0.482731 25 6 0 -2.970391 3.596939 -0.251947 26 6 0 5.120809 -0.537395 1.252838 27 6 0 4.031239 -0.254653 -0.876976 28 6 0 6.331911 -0.191548 0.686070 29 6 0 5.237739 0.091854 -1.455188 30 6 0 6.396819 0.125685 -0.674849 31 6 0 7.646052 0.481571 -1.265322 32 1 0 -1.518432 -1.986321 1.025285 33 1 0 -0.334425 1.113633 1.139839 34 1 0 -1.701180 0.378220 1.996740 35 1 0 -0.098824 -2.050038 -1.675081 36 1 0 -1.754759 -2.608256 -1.388273 37 1 0 -0.394633 -3.447270 -0.632349 38 1 0 -1.022497 1.255029 -1.303288 39 1 0 -2.679144 0.066389 -2.540511 40 1 0 -5.972091 -1.251225 0.896115 41 1 0 -5.068058 -0.265302 -3.175536 42 1 0 -3.649210 1.970903 2.350774 43 1 0 3.071657 -1.160813 3.223310 44 1 0 -3.091776 4.355838 -1.006487 45 1 0 5.088277 -0.786918 2.303824 46 1 0 3.129395 -0.282513 -1.469867 47 1 0 7.228774 -0.167818 1.287726 48 1 0 5.289341 0.337072 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240003 6.279421 0.000000 5 N 4.941973 3.367658 6.041165 2.975165 0.000000 6 N 2.557707 5.335711 8.665805 3.075264 4.854518 7 N 5.853843 4.486866 6.286121 2.841858 1.350139 8 N 7.008935 4.507977 5.881368 4.799394 2.183677 9 N 9.329282 12.819192 15.682565 9.469523 11.210211 10 C 3.787829 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544486 2.883051 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822971 14 C 3.954014 4.145837 6.360428 2.804774 4.993114 15 C 1.743646 4.156820 7.804549 2.977946 4.289313 16 C 5.209069 1.352301 3.580335 3.719598 3.281985 17 C 6.196668 3.606410 3.604895 2.741757 3.626489 18 C 2.533757 6.249325 9.920275 4.310740 5.660413 19 C 6.519260 2.334272 2.339866 4.850143 4.315249 20 C 7.350514 4.101348 2.349901 4.127033 4.585648 21 C 5.786122 3.395717 5.781100 4.212465 1.339089 22 C 1.710648 5.994132 10.104231 5.030562 5.789296 23 C 7.460997 3.583894 1.339904 4.976900 4.848282 24 C 3.971891 7.622828 11.064994 5.108623 6.659133 25 C 6.973049 4.994426 6.159755 4.057462 2.083800 26 C 4.693867 8.700620 12.364525 6.454511 7.742434 27 C 4.962487 8.054192 10.995990 4.859265 6.820645 28 C 6.064792 9.972743 13.458237 7.381089 8.792318 29 C 6.276922 9.412157 12.207095 6.029306 7.989513 30 C 6.749112 10.296839 13.390817 7.201990 8.906627 31 C 8.172087 11.684918 14.643003 8.430264 10.160611 32 H 2.789245 2.394174 6.058283 3.295625 4.033729 33 H 3.239397 3.871458 7.397464 2.523899 2.072549 34 H 3.183851 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978221 6.914433 2.507559 5.179716 36 H 4.821293 3.967514 5.428288 3.088418 5.112159 37 H 3.909532 4.672826 7.043260 3.829356 5.900394 38 H 5.132297 4.527158 6.305670 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328690 3.894471 40 H 6.937042 2.573825 2.602958 5.817468 4.982533 41 H 8.298028 5.180707 2.588763 4.749502 5.410784 42 H 5.647604 2.985715 5.846975 4.863292 2.123937 43 H 2.442976 6.797385 11.061094 6.059874 6.584584 44 H 7.926606 5.987980 6.569426 4.656257 3.121360 45 H 4.423413 8.665482 12.603999 6.932140 7.926175 46 H 4.890311 7.443435 10.076181 3.965986 6.212975 47 H 6.762500 10.822984 14.448038 8.406527 9.669287 48 H 7.097244 9.893117 12.322240 6.207987 8.342741 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913603 13.000313 0.000000 10 C 3.204403 2.955726 4.401673 10.338445 0.000000 11 C 2.479284 4.452843 5.824577 10.008104 1.553577 12 C 3.573783 2.420058 3.593955 10.422421 1.543450 13 C 4.635003 3.282230 4.147043 11.755474 1.526406 14 C 2.980253 5.376713 6.881272 10.009895 2.539114 15 C 1.294938 4.924037 6.454821 8.844519 2.525886 16 C 5.503999 4.073998 4.243755 12.872232 2.558086 17 C 5.433460 3.601764 4.519702 12.109174 2.540344 18 C 1.375662 6.061313 7.812496 6.845121 4.388417 19 C 6.825728 4.960783 4.704360 14.155470 3.846243 20 C 6.768290 4.568898 4.955890 13.453469 3.829487 21 C 6.079093 2.197296 1.320752 12.471271 3.520472 22 C 2.309125 6.451316 7.900425 7.753214 4.739069 23 C 7.344575 5.142719 5.022148 14.393502 4.310438 24 C 2.447950 6.832045 8.743953 5.378830 5.503004 25 C 6.506031 1.320352 1.352013 12.062925 4.057659 26 C 3.733926 7.965321 9.784234 4.820108 6.772928 27 C 2.819334 6.733099 8.828041 4.820966 5.587063 28 C 4.864439 8.861795 10.769318 3.501763 7.875894 29 C 4.200723 7.768320 9.905346 3.502154 6.878364 30 C 5.055084 8.777209 10.828814 2.586319 7.925827 31 C 6.447671 9.929329 12.006414 1.159471 9.245210 32 H 3.318538 4.917751 5.905710 10.904193 2.133013 33 H 3.012063 2.714608 4.196468 9.453229 2.150165 34 H 3.972559 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315891 7.083620 9.203211 2.808861 36 H 4.012505 5.451396 6.766099 10.956115 2.750177 37 H 3.220049 6.383767 7.831211 10.051703 3.485351 38 H 3.786860 2.023476 4.124480 9.705939 1.926969 39 H 5.190630 3.551319 4.893898 11.390039 2.707253 40 H 7.567626 5.763466 5.185394 15.006619 4.704597 41 H 7.498336 5.176998 5.595952 13.842427 4.699245 42 H 6.382267 3.221592 2.148243 13.029418 3.914996 43 H 3.348409 7.280495 8.624431 7.723953 5.746922 44 H 7.236597 2.096538 2.144005 12.309939 4.891406 45 H 4.094353 8.308990 9.962449 5.620154 7.047047 46 H 2.437113 6.042939 8.196194 5.637911 4.827652 47 H 5.827901 9.779912 11.619001 3.482953 8.843867 48 H 4.827374 7.962438 10.164593 3.483763 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483206 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396521 5.859855 4.258648 2.213768 19 C 4.437189 4.369026 2.443129 4.853582 5.815361 20 C 4.711233 4.804660 2.431639 4.632964 6.125347 21 C 4.792986 2.523421 3.431652 5.994498 5.375217 22 C 3.902108 4.471730 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158039 6.496367 24 C 4.918914 5.538036 6.991662 5.288679 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156190 26 C 6.147539 6.640096 8.275356 6.579043 4.716045 27 C 5.191282 5.842355 7.011913 5.292848 4.107537 28 C 7.333626 7.783416 9.376169 7.637262 5.959760 29 C 6.549448 7.112660 8.277422 6.556572 5.489251 30 C 7.510470 7.994362 9.381570 7.631563 6.287114 31 C 8.882116 9.323329 10.679011 8.929400 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846588 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893331 4.193909 3.012353 35 H 2.152612 4.158874 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735696 39 H 3.715924 3.897552 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645330 6.465171 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943874 2.859311 3.756694 6.230363 5.514563 43 H 4.933716 5.328012 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776643 8.535255 6.906681 4.843737 46 H 4.536222 5.281602 6.177567 4.507745 3.699362 47 H 8.271501 8.665077 10.352901 8.619758 6.853692 48 H 7.009062 7.573965 8.532538 6.864854 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742950 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408838 4.183395 6.832185 4.136883 4.805307 22 C 6.630141 7.218194 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885416 7.713646 1.466523 9.229007 9.082048 25 C 4.524883 4.138690 7.343688 5.119427 4.769644 26 C 9.089194 9.062416 2.503048 10.450092 10.429770 27 C 8.086094 7.495276 2.473957 9.374119 8.860142 28 C 10.280444 10.050633 3.768628 11.631396 11.428050 29 C 9.401582 8.657396 3.750135 10.671023 10.009275 30 C 10.425311 9.874089 4.258832 11.736603 11.242197 31 C 11.767861 11.088269 5.685660 13.063117 12.444244 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117596 4.453680 3.625859 5.440116 5.704313 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561421 3.783858 4.042499 5.577356 4.943074 36 H 3.386629 2.934394 5.317672 4.161622 3.785816 37 H 4.563280 4.567144 4.301566 5.516594 5.516056 38 H 3.950530 2.846105 4.892418 4.996619 4.154606 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350050 4.695221 7.061144 4.014580 5.210178 43 H 7.542376 8.249844 2.210084 8.887734 9.511552 44 H 5.392710 4.652201 8.082079 5.858649 5.164940 45 H 9.207319 9.450303 2.733279 10.574905 10.795522 46 H 7.330126 6.545238 2.659114 8.569878 7.894909 47 H 11.206165 11.074280 4.641329 12.567720 12.451904 48 H 9.742653 8.743323 4.614765 10.953835 10.057213 21 22 23 24 25 21 C 0.000000 22 C 6.791855 0.000000 23 C 4.761717 8.799866 0.000000 24 C 7.889529 2.532270 9.736540 0.000000 25 C 2.086653 7.655510 5.204226 8.115851 0.000000 26 C 8.910483 3.019374 11.032944 1.398951 9.210028 27 C 8.126308 3.764533 9.687884 1.398626 8.015500 28 C 9.991273 4.399001 12.128456 2.417414 10.087880 29 C 9.296294 4.943702 10.913593 2.418030 9.005931 30 C 10.170445 5.203060 12.078939 2.792512 9.998653 31 C 11.424623 6.606479 13.343504 4.219359 11.110414 32 H 4.767746 4.222083 4.827325 5.677455 5.908663 33 H 3.239188 3.779424 6.088762 4.654257 3.879716 34 H 2.642706 4.402565 5.188255 5.930573 4.126456 35 H 6.314921 4.844167 5.705688 4.822749 6.493039 36 H 5.973244 5.788577 4.299581 6.342463 6.424441 37 H 6.864148 4.693256 5.910815 5.330202 7.510001 38 H 3.744629 5.589151 5.043351 5.593862 3.222444 39 H 4.669758 7.182496 3.363348 7.317101 4.217479 40 H 4.587818 8.500851 2.156269 9.957272 5.816609 41 H 5.637106 9.353546 2.136792 9.739870 5.278681 42 H 1.077124 6.819333 4.894596 8.231709 3.143079 43 H 7.507775 1.076271 9.767091 2.938355 8.439192 44 H 3.127448 8.503149 5.729775 8.726147 1.077030 45 H 9.005046 2.721331 11.277825 2.156389 9.523250 46 H 7.544298 4.025674 8.785911 2.139168 7.330816 47 H 10.825788 5.057556 13.115264 3.397043 10.980298 48 H 9.665421 5.881906 11.063419 3.397907 9.161390 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700722 4.999877 6.808041 6.231148 7.041219 34 H 6.923242 6.443555 8.159230 7.755411 8.531046 35 H 6.172955 4.573599 7.098124 5.754560 6.922977 36 H 7.650972 6.267268 8.691237 7.496006 8.627377 37 H 6.514707 5.462691 7.588435 6.702692 7.674089 38 H 6.891065 5.291609 7.754833 6.369191 7.531042 39 H 8.694442 6.920958 9.574783 7.990971 9.265923 40 H 11.121566 10.208018 12.351336 11.532249 12.544072 41 H 11.112944 9.385131 12.036474 10.454501 11.740941 42 H 9.187506 8.623270 10.347474 9.848555 10.652790 43 H 2.910400 4.307467 4.243385 5.305603 5.282747 44 H 9.823179 8.485915 10.599498 9.368229 10.394115 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358965 3.320348 0.000000 34 H 9.900630 2.562845 1.772888 0.000000 35 H 8.158434 3.051447 4.241238 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514446 1.770872 37 H 8.971569 2.478920 4.893476 4.822193 1.768347 38 H 8.703069 4.021760 2.542106 3.481320 3.451792 39 H 10.411924 4.275017 4.487695 4.651913 3.447649 40 H 13.897058 4.515765 6.118435 4.701824 6.460992 41 H 12.878482 5.762694 6.552191 6.205031 5.489073 42 H 11.953125 4.685804 3.631677 2.541024 6.706767 43 H 6.615914 5.155744 4.595144 5.162661 5.902280 44 H 11.418314 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835337 5.862819 6.895548 6.658316 46 H 4.585395 5.543559 4.556077 5.982340 3.686144 47 H 2.667185 8.938089 7.672415 8.974683 8.124941 48 H 2.667297 8.013398 6.747043 8.315321 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791241 0.000000 39 H 3.055465 4.604984 2.384967 0.000000 40 H 4.984562 6.186021 5.968012 4.938624 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207908 6.989127 4.556783 5.337872 4.230121 43 H 6.830526 5.666494 6.564181 8.234038 9.338811 44 H 7.101548 8.264566 3.739656 4.574152 6.584472 45 H 7.985988 6.764679 7.383926 9.193941 11.159255 46 H 5.410241 4.809979 4.430575 5.916684 9.453747 47 H 9.686102 8.518088 8.764777 10.624363 13.251037 48 H 7.716465 7.080941 6.490661 7.973156 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128119 0.000000 43 H 10.392407 7.465857 0.000000 44 H 5.474065 4.155701 9.290454 0.000000 45 H 11.551909 9.162503 2.247667 10.213686 0.000000 46 H 8.373042 8.100906 4.775003 7.773802 4.281633 47 H 13.082136 11.137089 4.691923 11.499593 2.448973 48 H 10.396476 10.303215 6.323592 9.415011 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650403745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252208821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003407 -0.000002153 2 9 0.000000386 -0.000003452 -0.000000886 3 9 0.000000122 -0.000000154 -0.000000595 4 8 -0.000000070 0.000001359 0.000000744 5 7 -0.000000482 -0.000001863 0.000002886 6 7 0.000000309 0.000000187 -0.000001403 7 7 -0.000000748 0.000000177 0.000004306 8 7 -0.000000567 -0.000001800 0.000005318 9 7 -0.000000459 0.000005128 0.000000492 10 6 0.000000065 -0.000000365 -0.000000128 11 6 0.000000437 -0.000000390 -0.000001886 12 6 -0.000000226 -0.000001860 0.000001319 13 6 -0.000000077 -0.000000325 -0.000000205 14 6 0.000000705 0.000000958 -0.000003203 15 6 0.000000488 -0.000001054 -0.000001709 16 6 0.000000278 -0.000001934 -0.000000520 17 6 -0.000000127 0.000001336 0.000000117 18 6 0.000000324 -0.000000662 -0.000001392 19 6 0.000000304 -0.000001835 -0.000000713 20 6 -0.000000101 0.000001404 -0.000000024 21 6 -0.000000850 -0.000003236 0.000003713 22 6 0.000000565 -0.000002419 -0.000001658 23 6 0.000000116 -0.000000117 -0.000000640 24 6 0.000000241 0.000000600 -0.000000918 25 6 -0.000001692 -0.000001053 0.000004737 26 6 0.000000194 -0.000000115 -0.000001028 27 6 -0.000000009 0.000002440 -0.000000503 28 6 0.000000002 0.000001041 -0.000000528 29 6 -0.000000265 0.000003581 -0.000000186 30 6 -0.000000148 0.000002956 -0.000000222 31 6 -0.000000156 0.000004079 0.000000173 32 1 0.000000657 -0.000001868 -0.000002404 33 1 -0.000000310 -0.000001623 0.000001686 34 1 0.000000009 -0.000003298 0.000000832 35 1 0.000000495 0.000002237 -0.000002647 36 1 0.000000695 0.000001337 -0.000003249 37 1 0.000001007 0.000000732 -0.000004512 38 1 -0.000000510 0.000001383 0.000001952 39 1 -0.000000304 0.000002563 0.000000470 40 1 0.000000396 -0.000003107 -0.000001067 41 1 -0.000000188 0.000002703 0.000000197 42 1 -0.000000481 -0.000004371 0.000003159 43 1 0.000000592 -0.000003367 -0.000001678 44 1 -0.000001460 0.000000389 0.000006314 45 1 0.000000408 -0.000001495 -0.000001355 46 1 -0.000000054 0.000002964 -0.000000516 47 1 0.000000150 0.000000547 -0.000000646 48 1 -0.000000334 0.000005066 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001871 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 0.000000070 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.64D-12 DEPred=-1.79D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.10872299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13000 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 0.00000 0.00000 0.00001 0.00001 1.06292 D12 3.13055 -0.00000 0.00000 0.00001 0.00001 3.13055 D13 1.96934 0.00000 0.00000 0.00002 0.00002 1.96936 D14 -2.23857 0.00000 0.00000 0.00002 0.00002 -2.23855 D15 -0.17094 0.00000 0.00000 0.00002 0.00002 -0.17092 D16 -0.02112 -0.00000 0.00000 -0.00000 -0.00000 -0.02112 D17 3.12654 0.00000 0.00000 0.00000 0.00000 3.12655 D18 -3.01571 -0.00000 0.00000 -0.00001 -0.00001 -3.01572 D19 0.13195 0.00000 0.00000 -0.00000 -0.00000 0.13195 D20 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D21 3.13086 -0.00000 0.00000 -0.00001 -0.00001 3.13086 D22 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13868 D24 -0.00400 0.00000 0.00000 0.00001 0.00001 -0.00398 D25 3.13226 -0.00000 0.00000 -0.00000 -0.00000 3.13226 D26 0.01724 0.00000 0.00000 0.00001 0.00001 0.01724 D27 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D28 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 -0.92197 -0.00000 0.00000 0.00001 0.00001 -0.92196 D31 1.23182 -0.00000 0.00000 0.00001 0.00001 1.23183 D32 -3.00172 -0.00000 0.00000 0.00001 0.00001 -3.00171 D33 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D34 -0.82938 0.00000 0.00000 0.00001 0.00001 -0.82937 D35 1.22028 0.00000 0.00000 0.00001 0.00001 1.22028 D36 1.17288 0.00000 0.00000 0.00001 0.00001 1.17289 D37 -2.95651 0.00000 0.00000 0.00001 0.00001 -2.95651 D38 -0.90686 0.00000 0.00000 0.00001 0.00001 -0.90685 D39 1.28825 0.00000 0.00000 0.00000 0.00000 1.28825 D40 -0.79394 0.00000 0.00000 0.00000 0.00000 -0.79394 D41 -2.89792 0.00000 0.00000 0.00000 0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 -0.00000 -0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 -0.00000 0.00000 -0.00000 -0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91587 -0.00000 0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 -0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 -0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 -0.00000 0.00000 0.00000 0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 0.00000 0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 0.00000 0.00000 -3.06684 D57 -1.04099 0.00000 0.00000 0.00000 0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14019 D59 1.04850 0.00000 0.00000 0.00001 0.00001 1.04850 D60 -3.11263 0.00000 0.00000 0.00001 0.00001 -3.11263 D61 1.07135 0.00000 0.00000 0.00001 0.00001 1.07136 D62 -1.02314 0.00000 0.00000 0.00001 0.00001 -1.02314 D63 1.84640 -0.00000 0.00000 0.00001 0.00001 1.84641 D64 -1.28853 0.00000 0.00000 0.00002 0.00002 -1.28851 D65 -2.27434 -0.00000 0.00000 0.00001 0.00001 -2.27433 D66 0.87391 0.00000 0.00000 0.00002 0.00002 0.87393 D67 -0.18490 0.00000 0.00000 0.00001 0.00001 -0.18489 D68 2.96336 0.00000 0.00000 0.00002 0.00002 2.96338 D69 0.00583 0.00000 0.00000 -0.00000 -0.00000 0.00583 D70 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D71 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D73 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D74 0.00729 0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D77 3.13593 -0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13869 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06198 -0.00000 0.00000 -0.00003 -0.00003 -3.06202 D90 0.07938 -0.00000 0.00000 -0.00003 -0.00003 0.07934 D91 0.08233 -0.00000 0.00000 -0.00003 -0.00003 0.08230 D92 -3.05950 -0.00000 0.00000 -0.00003 -0.00003 -3.05953 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.073268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568478 2.601287 2 9 0 -3.556832 -0.948626 1.732523 3 9 0 -6.924178 -0.956220 -1.508423 4 8 0 -0.782462 0.317856 -1.213071 5 7 0 -2.185500 1.986126 0.811768 6 7 0 1.563807 -1.043267 0.235923 7 7 0 -1.977157 2.728107 -0.296804 8 7 0 -3.799954 3.456484 0.806339 9 7 0 8.661246 0.770503 -1.745167 10 6 0 -1.503146 -0.183683 -0.114886 11 6 0 -0.863793 -1.545515 0.272727 12 6 0 -1.377430 0.813507 1.056458 13 6 0 -2.968400 -0.395095 -0.486710 14 6 0 -0.773889 -2.473146 -0.935646 15 6 0 0.492087 -1.363925 0.888195 16 6 0 -3.929420 -0.769886 0.444910 17 6 0 -3.407409 -0.218021 -1.795944 18 6 0 2.656641 -0.934465 1.064369 19 6 0 -5.260755 -0.964993 0.137153 20 6 0 -4.734542 -0.403545 -2.158099 21 6 0 -3.281033 2.423681 1.445419 22 6 0 2.397076 -1.182611 2.384947 23 6 0 -5.637969 -0.774174 -1.179991 24 6 0 3.953436 -0.572927 0.482732 25 6 0 -2.970361 3.596937 -0.251954 26 6 0 5.120790 -0.537362 1.252851 27 6 0 4.031237 -0.254673 -0.876979 28 6 0 6.331891 -0.191501 0.686090 29 6 0 5.237736 0.091848 -1.455184 30 6 0 6.396807 0.125713 -0.674834 31 6 0 7.646039 0.481615 -1.265299 32 1 0 -1.518441 -1.986335 1.025271 33 1 0 -0.334402 1.113610 1.139816 34 1 0 -1.701158 0.378212 1.996728 35 1 0 -0.098828 -2.050059 -1.675094 36 1 0 -1.754769 -2.608263 -1.388293 37 1 0 -0.394654 -3.447290 -0.632364 38 1 0 -1.022493 1.255008 -1.303307 39 1 0 -2.679159 0.066371 -2.540517 40 1 0 -5.972093 -1.251196 0.896138 41 1 0 -5.068078 -0.265303 -3.175524 42 1 0 -3.649151 1.970932 2.350795 43 1 0 3.071647 -1.160854 3.223302 44 1 0 -3.091749 4.355834 -1.006496 45 1 0 5.088253 -0.786867 2.303840 46 1 0 3.129400 -0.282559 -1.469879 47 1 0 7.228748 -0.167743 1.287755 48 1 0 5.289344 0.337051 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521012 4.240003 6.279424 0.000000 5 N 4.941981 3.367657 6.041171 2.975166 0.000000 6 N 2.557707 5.335702 8.665806 3.075259 4.854495 7 N 5.853856 4.486860 6.286119 2.841857 1.350139 8 N 7.008938 4.507984 5.881398 4.799402 2.183677 9 N 9.329282 12.819171 15.682571 9.469511 11.210154 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411270 2.822976 14 C 3.954008 4.145848 6.360439 2.804769 4.993116 15 C 1.743645 4.156815 7.804548 2.977949 4.289307 16 C 5.209063 1.352301 3.580336 3.719600 3.281987 17 C 6.196668 3.606410 3.604895 2.741760 3.626498 18 C 2.533757 6.249310 9.920273 4.310739 5.660387 19 C 6.519252 2.334272 2.339866 4.850145 4.315252 20 C 7.350511 4.101348 2.349901 4.127036 4.585657 21 C 5.786123 3.395725 5.781126 4.212472 1.339089 22 C 1.710648 5.994116 10.104224 5.030566 5.789282 23 C 7.460990 3.583895 1.339904 4.976903 4.848288 24 C 3.971890 7.622811 11.064994 5.108618 6.659095 25 C 6.973060 4.994422 6.159758 4.057465 2.083801 26 C 4.693865 8.700595 12.364519 6.454499 7.742378 27 C 4.962488 8.054183 10.996000 4.859265 6.820621 28 C 6.064790 9.972718 13.458233 7.381076 8.792258 29 C 6.276922 9.412146 12.207105 6.029302 7.989480 30 C 6.749111 10.296821 13.390821 7.201981 8.906577 31 C 8.172086 11.684899 14.643009 8.430254 10.160557 32 H 2.789241 2.394177 6.058278 3.295623 4.033733 33 H 3.239410 3.871457 7.397466 2.523897 2.072549 34 H 3.183852 2.296481 6.430141 3.339229 2.055263 35 H 4.385288 4.978233 6.914453 2.507557 5.179717 36 H 4.821289 3.967533 5.428302 3.088406 5.112162 37 H 3.909523 4.672835 7.043266 3.829352 5.900394 38 H 5.132310 4.527157 6.305671 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328694 3.894480 40 H 6.937031 2.573825 2.602957 5.817470 4.982535 41 H 8.298026 5.180707 2.588764 4.749505 5.410794 42 H 5.647598 2.985733 5.847014 4.863301 2.123937 43 H 2.442975 6.797367 11.061085 6.059880 6.584571 44 H 7.926619 5.987974 6.569426 4.656259 3.121361 45 H 4.423410 8.665452 12.603988 6.932126 7.926112 46 H 4.890313 7.443435 10.076196 3.965995 6.212970 47 H 6.762498 10.822954 14.448031 8.406511 9.669218 48 H 7.097245 9.893111 12.322257 6.207987 8.342717 6 7 8 9 10 6 N 0.000000 7 N 5.200528 0.000000 8 N 7.024462 2.251676 0.000000 9 N 7.588683 10.913551 13.000238 0.000000 10 C 3.204395 2.955724 4.401682 10.338430 0.000000 11 C 2.479284 4.452841 5.824584 10.008106 1.553576 12 C 3.573760 2.420059 3.593955 10.422377 1.543451 13 C 4.635000 3.282228 4.147062 11.755466 1.526407 14 C 2.980260 5.376710 6.881286 10.009913 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503994 4.073994 4.243771 12.872222 2.558087 17 C 5.433461 3.601765 4.519730 12.109177 2.540345 18 C 1.375662 6.061296 7.812466 6.845122 4.388410 19 C 6.825725 4.960778 4.704382 14.155464 3.846244 20 C 6.768292 4.568898 4.955923 13.453476 3.829488 21 C 6.079069 2.197296 1.320752 12.471201 3.520480 22 C 2.309125 6.451312 7.900404 7.753213 4.739067 23 C 7.344576 5.142716 5.022178 14.393505 4.310439 24 C 2.447950 6.832016 8.743909 5.378830 5.502994 25 C 6.506012 1.320352 1.352012 12.062864 4.057660 26 C 3.733927 7.965274 9.784164 4.820108 6.772911 27 C 2.819334 6.733082 8.828013 4.820966 5.587058 28 C 4.864441 8.861742 10.769241 3.501764 7.875876 29 C 4.200724 7.768294 9.905307 3.502154 6.878358 30 C 5.055085 8.777166 10.828751 2.586319 7.925814 31 C 6.447673 9.929281 12.006344 1.159471 9.245197 32 H 3.318539 4.917751 5.905719 10.904197 2.133013 33 H 3.012032 2.714613 4.196464 9.453176 2.150165 34 H 3.972535 3.295220 3.911231 11.024295 2.194048 35 H 2.725797 5.315889 7.083633 9.203226 2.808863 36 H 4.012510 5.451389 6.766117 10.956129 2.750175 37 H 3.220065 6.383765 7.831222 10.051737 3.485350 38 H 3.786852 2.023475 4.124487 9.705915 1.926968 39 H 5.190633 3.551323 4.893925 11.390046 2.707253 40 H 7.567622 5.763460 5.185412 15.006611 4.704598 41 H 7.498340 5.177000 5.595988 13.842440 4.699246 42 H 6.382241 3.221592 2.148243 13.029344 3.915008 43 H 3.348409 7.280494 8.624409 7.723952 5.746920 44 H 7.236581 2.096538 2.144005 12.309879 4.891406 45 H 4.094355 8.308936 9.962367 5.620155 7.047028 46 H 2.437112 6.042941 8.196192 5.637911 4.827656 47 H 5.827903 9.779850 11.618909 3.482954 8.843847 48 H 4.827374 7.962421 10.164566 3.483762 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524535 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874824 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842447 4.483202 17 C 3.537177 3.649803 1.392184 3.572272 4.870704 18 C 3.659717 4.396497 5.859850 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853595 5.815358 20 C 4.711232 4.804664 2.431639 4.632970 6.125347 21 C 4.792992 2.523421 3.431671 5.994510 5.375210 22 C 3.902107 4.471718 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158050 6.496366 24 C 4.918915 5.538004 6.991656 5.288689 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156187 26 C 6.147540 6.640051 8.275344 6.579060 4.716045 27 C 5.191283 5.842334 7.011915 5.292854 4.107538 28 C 7.333628 7.783369 9.376157 7.637280 5.959760 29 C 6.549449 7.112633 8.277422 6.556581 5.489252 30 C 7.510472 7.994322 9.381564 7.631578 6.287114 31 C 8.882118 9.323288 10.679005 8.929417 7.695622 32 H 1.090509 2.803565 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623848 34 H 2.715527 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158871 3.519318 1.086965 2.718530 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727420 38 H 3.217452 2.426807 2.678848 3.754479 3.735698 39 H 3.715921 3.897556 2.124791 3.557360 4.884528 40 H 5.154609 5.039805 3.415750 5.645345 6.465168 41 H 5.586178 5.717901 3.413973 5.322751 6.973967 42 H 4.943883 2.859311 3.756719 6.230381 5.514555 43 H 4.933715 5.328001 7.129709 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334652 6.776593 8.535239 6.906701 4.843737 46 H 4.536223 5.281595 6.177576 4.507743 3.699363 47 H 8.271503 8.665024 10.352886 8.619779 6.853693 48 H 7.009064 7.573944 8.532542 6.864860 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742950 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408855 4.183419 6.832152 4.136904 4.805335 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885407 7.713648 1.466523 9.229001 9.082050 25 C 4.524882 4.138698 7.343668 5.119426 4.769652 26 C 9.089177 9.062412 2.503048 10.450078 10.429768 27 C 8.086093 7.495285 2.473957 9.374120 8.860153 28 C 10.280428 10.050630 3.768628 11.631383 11.428049 29 C 9.401579 8.657405 3.750136 10.671024 10.009287 30 C 10.425301 9.874092 4.258832 11.736597 11.242203 31 C 11.767851 11.088273 5.685660 13.063111 12.444251 32 H 2.762134 3.828105 4.305725 3.979548 4.793993 33 H 4.117597 4.453683 3.625830 5.440117 5.704317 34 H 2.948121 4.201326 4.645732 4.234731 5.203378 35 H 4.561435 3.783870 4.042501 5.577373 4.943090 36 H 3.386645 2.934391 5.317676 4.161641 3.785819 37 H 4.563286 4.567143 4.301580 5.516602 5.516057 38 H 3.950529 2.846108 4.892413 4.996618 4.154609 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350079 4.695252 7.061107 4.014615 5.210215 43 H 7.542364 8.249844 2.210084 8.887722 9.511550 44 H 5.392706 4.652206 8.082062 5.858646 5.164944 45 H 9.207298 9.450295 2.733279 10.574886 10.795514 46 H 7.330132 6.545254 2.659115 8.569887 7.894926 47 H 11.206144 11.074274 4.641328 12.567703 12.451900 48 H 9.742655 8.743336 4.614766 10.953842 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791831 0.000000 23 C 4.761743 8.799860 0.000000 24 C 7.889484 2.532270 9.736539 0.000000 25 C 2.086654 7.655502 5.204229 8.115818 0.000000 26 C 8.910415 3.019372 11.032937 1.398951 9.209973 27 C 8.126279 3.764533 9.687891 1.398626 8.015481 28 C 9.991199 4.398998 12.128450 2.417414 10.087819 29 C 9.296255 4.943703 10.913600 2.418030 9.005902 30 C 10.170384 5.203059 12.078941 2.792512 9.998603 31 C 11.424557 6.606478 13.343506 4.219359 11.110358 32 H 4.767756 4.222081 4.827320 5.677456 5.908664 33 H 3.239183 3.779412 6.088764 4.654216 3.879718 34 H 2.642705 4.402546 5.188257 5.930538 4.126456 35 H 6.314933 4.844165 5.705706 4.822756 6.493042 36 H 5.973262 5.788578 4.299594 6.342470 6.424440 37 H 6.864158 4.693260 5.910820 5.330224 7.510001 38 H 3.744635 5.589155 5.043352 5.593850 3.222447 39 H 4.669781 7.182500 3.363347 7.317107 4.217490 40 H 4.587836 8.500838 2.156269 9.957263 5.816606 41 H 5.637135 9.353546 2.136792 9.739876 5.278692 42 H 1.077124 6.819301 4.894634 8.231659 3.143080 43 H 7.507749 1.076271 9.767083 2.938355 8.439185 44 H 3.127449 8.503144 5.729775 8.726117 1.077030 45 H 9.004967 2.721328 11.277813 2.156389 9.523186 46 H 7.544292 4.025677 8.785925 2.139168 7.330819 47 H 10.825702 5.057553 13.115255 3.397043 10.980225 48 H 9.665392 5.881907 11.063432 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491157 8.366736 33 H 5.700668 4.999847 6.807984 6.231111 7.041170 34 H 6.923194 6.443531 8.159181 7.755382 8.531005 35 H 6.172967 4.573602 7.098139 5.754567 6.922989 36 H 7.650986 6.267272 8.691253 7.496012 8.627389 37 H 6.514740 5.462705 7.588471 6.702711 7.674119 38 H 6.891042 5.291605 7.754808 6.369182 7.531023 39 H 8.694443 6.920971 9.574785 7.990984 9.265930 40 H 11.121550 10.208018 12.351320 11.532248 12.544064 41 H 11.112946 9.385146 12.036478 10.454517 11.740952 42 H 9.187431 8.623236 10.347394 9.848512 10.652724 43 H 2.910396 4.307468 4.243381 5.305603 5.282746 44 H 9.823127 8.485899 10.599439 9.368203 10.394067 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358914 3.320351 0.000000 34 H 9.900587 2.562850 1.772888 0.000000 35 H 8.158448 3.051447 4.241228 4.684681 0.000000 36 H 9.896346 2.503584 4.718168 4.514451 1.770872 37 H 8.971602 2.478919 4.893472 4.822193 1.768347 38 H 8.703047 4.021759 2.542108 3.481320 3.451790 39 H 10.411932 4.275010 4.487699 4.651916 3.447657 40 H 13.897049 4.515764 6.118435 4.701824 6.461011 41 H 12.878495 5.762686 6.552194 6.205035 5.489088 42 H 11.953055 4.685819 3.631670 2.541023 6.706783 43 H 6.615913 5.155742 4.595136 5.162643 5.902277 44 H 11.418260 6.842989 4.766721 5.174416 7.102117 45 H 4.570566 6.835340 5.862760 6.895493 6.658331 46 H 4.585395 5.543559 4.556064 5.982330 3.686140 47 H 2.667186 8.938092 7.672352 8.974627 8.124959 48 H 2.667297 8.013400 6.747014 8.315299 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932978 4.791238 0.000000 39 H 3.055451 4.604978 2.384972 0.000000 40 H 4.984584 6.186031 5.968011 4.938623 0.000000 41 H 4.434148 6.199484 4.709916 2.494028 4.285751 42 H 6.207937 6.989143 4.556790 5.337900 4.230153 43 H 6.830526 5.666497 6.564188 8.234043 9.338795 44 H 7.101544 8.264566 3.739658 4.574161 6.584466 45 H 7.986005 6.764718 7.383900 9.193938 11.159233 46 H 5.410237 4.809980 4.430584 5.916703 9.453754 47 H 9.686121 8.518130 8.764747 10.624363 13.251017 48 H 7.716468 7.080955 6.490657 7.973173 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128157 0.000000 43 H 10.392407 7.465821 0.000000 44 H 5.474073 4.155702 9.290452 0.000000 45 H 11.551905 9.162417 2.247659 10.213625 0.000000 46 H 8.373062 8.100896 4.775005 7.773809 4.281633 47 H 13.082137 11.136995 4.691918 11.499521 2.448972 48 H 10.396498 10.303184 6.323593 9.414995 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654450403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256255654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003140 -0.000001962 2 9 0.000000424 -0.000003495 -0.000000859 3 9 0.000000184 -0.000000127 -0.000000629 4 8 -0.000000423 0.000001433 0.000000499 5 7 -0.000000689 -0.000001676 0.000003149 6 7 0.000000341 0.000000159 -0.000001395 7 7 -0.000001202 -0.000000829 0.000003470 8 7 -0.000001747 -0.000002999 0.000004745 9 7 -0.000000367 0.000005043 0.000000499 10 6 -0.000000003 -0.000000293 0.000000141 11 6 0.000000498 -0.000000892 -0.000001902 12 6 -0.000000179 -0.000001880 0.000001375 13 6 0.000000194 -0.000000221 -0.000000115 14 6 0.000000641 0.000001071 -0.000003107 15 6 0.000000458 -0.000001099 -0.000001784 16 6 0.000000216 -0.000001748 -0.000000660 17 6 -0.000000073 0.000001377 0.000000105 18 6 0.000000362 -0.000000527 -0.000001305 19 6 0.000000271 -0.000001860 -0.000000801 20 6 -0.000000057 0.000001453 -0.000000054 21 6 -0.000000437 -0.000002657 0.000003718 22 6 0.000000513 -0.000002593 -0.000001652 23 6 0.000000116 -0.000000248 -0.000000296 24 6 0.000000137 0.000000585 -0.000000998 25 6 -0.000000440 0.000000101 0.000006038 26 6 0.000000267 -0.000000071 -0.000000975 27 6 -0.000000037 0.000002463 -0.000000533 28 6 0.000000162 0.000001082 -0.000000721 29 6 -0.000000093 0.000003647 -0.000000130 30 6 -0.000000100 0.000002888 -0.000000170 31 6 -0.000000394 0.000004175 0.000000172 32 1 0.000000689 -0.000001878 -0.000002463 33 1 -0.000000274 -0.000001687 0.000001648 34 1 0.000000009 -0.000003195 0.000000737 35 1 0.000000469 0.000002237 -0.000002623 36 1 0.000000666 0.000001310 -0.000003274 37 1 0.000001004 0.000000727 -0.000004501 38 1 -0.000000548 0.000001511 0.000001877 39 1 -0.000000194 0.000002634 0.000000399 40 1 0.000000475 -0.000003094 -0.000001111 41 1 -0.000000207 0.000002706 0.000000157 42 1 -0.000000452 -0.000004309 0.000003030 43 1 0.000000590 -0.000003444 -0.000001690 44 1 -0.000001512 0.000000371 0.000006244 45 1 0.000000391 -0.000001551 -0.000001316 46 1 -0.000000064 0.000002981 -0.000000477 47 1 0.000000103 0.000000511 -0.000000684 48 1 -0.000000334 0.000005051 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000088 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.27D-11 DEPred=-2.07D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.93633240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 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-0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.091526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568430 2.601302 2 9 0 -3.556839 -0.948638 1.732519 3 9 0 -6.924162 -0.956243 -1.508450 4 8 0 -0.782462 0.317879 -1.213054 5 7 0 -2.185530 1.986130 0.811778 6 7 0 1.563815 -1.043254 0.235931 7 7 0 -1.977180 2.728120 -0.296787 8 7 0 -3.800012 3.456457 0.806325 9 7 0 8.661262 0.770439 -1.745195 10 6 0 -1.503147 -0.183669 -0.114874 11 6 0 -0.863786 -1.545497 0.272739 12 6 0 -1.377448 0.813520 1.056473 13 6 0 -2.968396 -0.395091 -0.486709 14 6 0 -0.773879 -2.473129 -0.935632 15 6 0 0.492093 -1.363900 0.888207 16 6 0 -3.929419 -0.769895 0.444903 17 6 0 -3.407398 -0.218011 -1.795944 18 6 0 2.656650 -0.934448 1.064374 19 6 0 -5.260750 -0.965012 0.137137 20 6 0 -4.734527 -0.403545 -2.158109 21 6 0 -3.281083 2.423662 1.445411 22 6 0 2.397085 -1.182577 2.384955 23 6 0 -5.637957 -0.774188 -1.180008 24 6 0 3.953446 -0.572926 0.482731 25 6 0 -2.970392 3.596940 -0.251944 26 6 0 5.120808 -0.537391 1.252840 27 6 0 4.031241 -0.254657 -0.876977 28 6 0 6.331911 -0.191545 0.686071 29 6 0 5.237741 0.091848 -1.455189 30 6 0 6.396820 0.125683 -0.674849 31 6 0 7.646053 0.481568 -1.265322 32 1 0 -1.518432 -1.986321 1.025284 33 1 0 -0.334425 1.113634 1.139838 34 1 0 -1.701179 0.378219 1.996740 35 1 0 -0.098824 -2.050036 -1.675083 36 1 0 -1.754759 -2.608255 -1.388275 37 1 0 -0.394632 -3.447269 -0.632351 38 1 0 -1.022498 1.255031 -1.303288 39 1 0 -2.679145 0.066391 -2.540511 40 1 0 -5.972091 -1.251225 0.896115 41 1 0 -5.068058 -0.265299 -3.175535 42 1 0 -3.649212 1.970899 2.350774 43 1 0 3.071657 -1.160813 3.223309 44 1 0 -3.091779 4.355840 -1.006483 45 1 0 5.088276 -0.786909 2.303826 46 1 0 3.129398 -0.282521 -1.469869 47 1 0 7.228773 -0.167811 1.287728 48 1 0 5.289345 0.337062 -2.506093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240003 6.279421 0.000000 5 N 4.941972 3.367657 6.041163 2.975165 0.000000 6 N 2.557707 5.335712 8.665806 3.075265 4.854519 7 N 5.853842 4.486865 6.286119 2.841858 1.350139 8 N 7.008933 4.507975 5.881362 4.799393 2.183677 9 N 9.329282 12.819193 15.682567 9.469525 11.210214 10 C 3.787828 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544484 2.883051 6.362148 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822970 14 C 3.954015 4.145837 6.360428 2.804775 4.993114 15 C 1.743645 4.156820 7.804549 2.977947 4.289313 16 C 5.209068 1.352301 3.580335 3.719598 3.281984 17 C 6.196667 3.606410 3.604895 2.741756 3.626488 18 C 2.533757 6.249324 9.920275 4.310742 5.660413 19 C 6.519259 2.334272 2.339866 4.850143 4.315247 20 C 7.350513 4.101348 2.349901 4.127032 4.585647 21 C 5.786120 3.395715 5.781097 4.212465 1.339089 22 C 1.710648 5.994131 10.104231 5.030563 5.789296 23 C 7.460996 3.583894 1.339904 4.976900 4.848280 24 C 3.971891 7.622828 11.064994 5.108625 6.659134 25 C 6.973048 4.994426 6.159755 4.057463 2.083800 26 C 4.693867 8.700619 12.364525 6.454512 7.742433 27 C 4.962487 8.054194 10.995992 4.859268 6.820650 28 C 6.064792 9.972743 13.458237 7.381090 8.792318 29 C 6.276922 9.412158 12.207097 6.029309 7.989518 30 C 6.749112 10.296840 13.390819 7.201993 8.906630 31 C 8.172087 11.684919 14.643005 8.430267 10.160614 32 H 2.789244 2.394174 6.058283 3.295625 4.033729 33 H 3.239396 3.871458 7.397463 2.523899 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978221 6.914433 2.507560 5.179716 36 H 4.821294 3.967514 5.428289 3.088418 5.112159 37 H 3.909533 4.672827 7.043260 3.829356 5.900393 38 H 5.132297 4.527158 6.305669 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328689 3.894470 40 H 6.937041 2.573825 2.602958 5.817467 4.982532 41 H 8.298028 5.180707 2.588763 4.749501 5.410783 42 H 5.647602 2.985712 5.846971 4.863291 2.123937 43 H 2.442976 6.797384 11.061094 6.059875 6.584584 44 H 7.926605 5.987979 6.569426 4.656258 3.121360 45 H 4.423413 8.665480 12.603999 6.932140 7.926172 46 H 4.890311 7.443437 10.076183 3.965991 6.212982 47 H 6.762500 10.822983 14.448039 8.406527 9.669286 48 H 7.097244 9.893119 12.322243 6.207991 8.342748 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024485 2.251677 0.000000 9 N 7.588682 10.913608 13.000319 0.000000 10 C 3.204404 2.955726 4.401672 10.338447 0.000000 11 C 2.479284 4.452843 5.824576 10.008105 1.553577 12 C 3.573783 2.420058 3.593955 10.422423 1.543450 13 C 4.635004 3.282229 4.147041 11.755475 1.526406 14 C 2.980253 5.376713 6.881271 10.009895 2.539114 15 C 1.294938 4.924037 6.454821 8.844519 2.525886 16 C 5.504000 4.073997 4.243751 12.872234 2.558086 17 C 5.433461 3.601762 4.519698 12.109177 2.540344 18 C 1.375662 6.061315 7.812498 6.845121 4.388417 19 C 6.825728 4.960781 4.704356 14.155472 3.846243 20 C 6.768291 4.568896 4.955886 13.453471 3.829487 21 C 6.079094 2.197296 1.320751 12.471275 3.520471 22 C 2.309125 6.451316 7.900426 7.753214 4.739069 23 C 7.344576 5.142717 5.022143 14.393504 4.310438 24 C 2.447950 6.832048 8.743956 5.378830 5.503005 25 C 6.506032 1.320352 1.352013 12.062930 4.057660 26 C 3.733926 7.965321 9.784234 4.820108 6.772927 27 C 2.819334 6.733105 8.828047 4.820966 5.587065 28 C 4.864440 8.861796 10.769319 3.501763 7.875894 29 C 4.200723 7.768327 9.905353 3.502154 6.878367 30 C 5.055084 8.777214 10.828819 2.586319 7.925828 31 C 6.447671 9.929334 12.006419 1.159471 9.245212 32 H 3.318538 4.917751 5.905708 10.904194 2.133013 33 H 3.012064 2.714608 4.196468 9.453231 2.150165 34 H 3.972558 3.295220 3.911232 11.024341 2.194048 35 H 2.725794 5.315891 7.083618 9.203211 2.808861 36 H 4.012506 5.451396 6.766097 10.956115 2.750177 37 H 3.220049 6.383767 7.831209 10.051701 3.485351 38 H 3.786862 2.023476 4.124480 9.705942 1.926969 39 H 5.190631 3.551317 4.893895 11.390041 2.707253 40 H 7.567626 5.763464 5.185390 15.006621 4.704597 41 H 7.498337 5.176996 5.595947 13.842430 4.699245 42 H 6.382267 3.221592 2.148243 13.029422 3.914995 43 H 3.348409 7.280496 8.624432 7.723953 5.746922 44 H 7.236599 2.096538 2.144005 12.309945 4.891407 45 H 4.094353 8.308987 9.962446 5.620154 7.047046 46 H 2.437113 6.042948 8.196203 5.637911 4.827656 47 H 5.827901 9.779912 11.619001 3.482953 8.843867 48 H 4.827374 7.962447 10.164603 3.483763 7.219905 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055435 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064926 1.389943 3.842437 4.483206 17 C 3.537178 3.649799 1.392184 3.572270 4.870704 18 C 3.659718 4.396521 5.859856 4.258649 2.213768 19 C 4.437189 4.369026 2.443129 4.853583 5.815361 20 C 4.711233 4.804660 2.431639 4.632965 6.125347 21 C 4.792985 2.523421 3.431650 5.994497 5.375217 22 C 3.902108 4.471730 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158040 6.496367 24 C 4.918914 5.538036 6.991663 5.288679 3.573656 25 C 5.581912 3.463647 3.998928 6.491366 6.156190 26 C 6.147540 6.640095 8.275356 6.579044 4.716045 27 C 5.191282 5.842358 7.011915 5.292847 4.107537 28 C 7.333627 7.783416 9.376169 7.637263 5.959760 29 C 6.549448 7.112663 8.277424 6.556570 5.489251 30 C 7.510471 7.994363 9.381571 7.631563 6.287114 31 C 8.882116 9.323331 10.679013 8.929400 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846588 1.088539 3.443793 4.167201 2.623857 34 H 2.715527 1.085537 2.893331 4.193909 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718533 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995155 1.088465 2.727417 38 H 3.217454 2.426807 2.678848 3.754485 3.735697 39 H 3.715924 3.897551 2.124791 3.557364 4.884526 40 H 5.154607 5.039804 3.415750 5.645330 6.465171 41 H 5.586180 5.717897 3.413973 5.322749 6.973966 42 H 4.943872 2.859311 3.756691 6.230361 5.514563 43 H 4.933716 5.328012 7.129713 5.814388 3.485412 44 H 6.436314 4.443281 4.780871 7.211968 7.010664 45 H 6.334651 6.776640 8.535254 6.906683 4.843737 46 H 4.536222 5.281607 6.177570 4.507742 3.699362 47 H 8.271501 8.665076 10.352901 8.619760 6.853693 48 H 7.009062 7.573969 8.532541 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742950 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408835 4.183393 6.832185 4.136880 4.805304 22 C 6.630141 7.218194 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885417 7.713647 1.466523 9.229008 9.082049 25 C 4.524883 4.138691 7.343689 5.119427 4.769645 26 C 9.089193 9.062416 2.503049 10.450091 10.429771 27 C 8.086096 7.495278 2.473957 9.374120 8.860144 28 C 10.280444 10.050633 3.768629 11.631396 11.428051 29 C 9.401584 8.657399 3.750135 10.671025 10.009278 30 C 10.425312 9.874091 4.258832 11.736604 11.242199 31 C 11.767862 11.088271 5.685660 13.063118 12.444246 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117596 4.453680 3.625860 5.440116 5.704313 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561421 3.783858 4.042499 5.577356 4.943075 36 H 3.386629 2.934395 5.317673 4.161623 3.785817 37 H 4.563280 4.567144 4.301566 5.516594 5.516057 38 H 3.950530 2.846104 4.892420 4.996618 4.154606 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350047 4.695219 7.061145 4.014576 5.210175 43 H 7.542375 8.249844 2.210084 8.887734 9.511552 44 H 5.392709 4.652201 8.082080 5.858649 5.164939 45 H 9.207318 9.450303 2.733279 10.574904 10.795521 46 H 7.330129 6.545242 2.659114 8.569880 7.894912 47 H 11.206164 11.074281 4.641329 12.567720 12.451904 48 H 9.742655 8.743326 4.614765 10.953838 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791855 0.000000 23 C 4.761715 8.799866 0.000000 24 C 7.889531 2.532270 9.736541 0.000000 25 C 2.086653 7.655510 5.204226 8.115853 0.000000 26 C 8.910482 3.019374 11.032944 1.398951 9.210027 27 C 8.126313 3.764533 9.687886 1.398626 8.015506 28 C 9.991273 4.399000 12.128456 2.417414 10.087880 29 C 9.296300 4.943703 10.913595 2.418030 9.005938 30 C 10.170448 5.203060 12.078941 2.792512 9.998657 31 C 11.424627 6.606479 13.343505 4.219359 11.110418 32 H 4.767745 4.222083 4.827325 5.677455 5.908663 33 H 3.239188 3.779425 6.088761 4.654258 3.879715 34 H 2.642706 4.402564 5.188255 5.930572 4.126456 35 H 6.314921 4.844167 5.705688 4.822749 6.493040 36 H 5.973243 5.788578 4.299582 6.342463 6.424442 37 H 6.864147 4.693256 5.910815 5.330201 7.510001 38 H 3.744629 5.589152 5.043351 5.593864 3.222445 39 H 4.669756 7.182496 3.363348 7.317103 4.217480 40 H 4.587815 8.500851 2.156269 9.957272 5.816609 41 H 5.637103 9.353546 2.136792 9.739871 5.278682 42 H 1.077124 6.819333 4.894593 8.231710 3.143079 43 H 7.507775 1.076271 9.767091 2.938355 8.439192 44 H 3.127448 8.503149 5.729775 8.726150 1.077030 45 H 9.005043 2.721331 11.277824 2.156389 9.523246 46 H 7.544305 4.025675 8.785913 2.139168 7.330825 47 H 10.825787 5.057556 13.115264 3.397043 10.980297 48 H 9.665428 5.881907 11.063422 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700721 4.999881 6.808041 6.231151 7.041221 34 H 6.923240 6.443557 8.159229 7.755413 8.531047 35 H 6.172956 4.573598 7.098126 5.754559 6.922977 36 H 7.650973 6.267268 8.691238 7.496005 8.627377 37 H 6.514708 5.462689 7.588436 6.702689 7.674088 38 H 6.891065 5.291614 7.754834 6.369196 7.531045 39 H 8.694443 6.920961 9.574784 7.990974 9.265924 40 H 11.121566 10.208019 12.351336 11.532251 12.544073 41 H 11.112945 9.385134 12.036475 10.454504 11.740943 42 H 9.187505 8.623274 10.347474 9.848560 10.652792 43 H 2.910400 4.307467 4.243384 5.305603 5.282747 44 H 9.823178 8.485922 10.599498 9.368237 10.394119 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358967 3.320349 0.000000 34 H 9.900630 2.562845 1.772888 0.000000 35 H 8.158434 3.051447 4.241238 4.684682 0.000000 36 H 9.896332 2.503581 4.718174 4.514446 1.770872 37 H 8.971568 2.478920 4.893477 4.822192 1.768347 38 H 8.703072 4.021760 2.542106 3.481320 3.451793 39 H 10.411926 4.275017 4.487695 4.651913 3.447649 40 H 13.897058 4.515765 6.118435 4.701824 6.460992 41 H 12.878485 5.762694 6.552190 6.205031 5.489074 42 H 11.953129 4.685802 3.631678 2.541024 6.706766 43 H 6.615914 5.155744 4.595145 5.162660 5.902281 44 H 11.418319 6.842989 4.766717 5.174416 7.102116 45 H 4.570566 6.835337 5.862816 6.895544 6.658319 46 H 4.585395 5.543559 4.556083 5.982343 3.686142 47 H 2.667185 8.938090 7.672414 8.974681 8.124943 48 H 2.667297 8.013398 6.747048 8.315324 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791241 0.000000 39 H 3.055466 4.604984 2.384966 0.000000 40 H 4.984562 6.186021 5.968012 4.938624 0.000000 41 H 4.434151 6.199486 4.709912 2.494029 4.285751 42 H 6.207906 6.989125 4.556783 5.337870 4.230117 43 H 6.830526 5.666494 6.564182 8.234038 9.338811 44 H 7.101549 8.264567 3.739656 4.574153 6.584471 45 H 7.985989 6.764682 7.383925 9.193941 11.159254 46 H 5.410239 4.809975 4.430582 5.916687 9.453749 47 H 9.686104 8.518090 8.764777 10.624364 13.251036 48 H 7.716463 7.080937 6.490667 7.973160 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128116 0.000000 43 H 10.392407 7.465857 0.000000 44 H 5.474065 4.155701 9.290454 0.000000 45 H 11.551909 9.162500 2.247666 10.213682 0.000000 46 H 8.373045 8.100912 4.775003 7.773812 4.281633 47 H 13.082136 11.137088 4.691923 11.499592 2.448973 48 H 10.396480 10.303222 6.323592 9.415021 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650795634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252600679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003523 -0.000002141 2 9 0.000000402 -0.000003452 -0.000000859 3 9 0.000000117 -0.000000155 -0.000000594 4 8 0.000000008 0.000001336 0.000000782 5 7 -0.000000560 -0.000001990 0.000002836 6 7 0.000000282 0.000000164 -0.000001428 7 7 -0.000000391 0.000000669 0.000004782 8 7 -0.000000060 -0.000001295 0.000005737 9 7 -0.000000475 0.000005134 0.000000492 10 6 0.000000041 -0.000000350 -0.000000143 11 6 0.000000454 -0.000000381 -0.000001901 12 6 -0.000000236 -0.000001864 0.000001304 13 6 -0.000000097 -0.000000361 -0.000000216 14 6 0.000000709 0.000000977 -0.000003207 15 6 0.000000475 -0.000000941 -0.000001710 16 6 0.000000272 -0.000001951 -0.000000574 17 6 -0.000000146 0.000001335 0.000000109 18 6 0.000000327 -0.000000741 -0.000001398 19 6 0.000000287 -0.000001835 -0.000000719 20 6 -0.000000093 0.000001403 -0.000000014 21 6 -0.000001024 -0.000003468 0.000003538 22 6 0.000000523 -0.000002304 -0.000001649 23 6 0.000000124 -0.000000113 -0.000000639 24 6 0.000000247 0.000000578 -0.000000915 25 6 -0.000002318 -0.000001647 0.000004081 26 6 0.000000211 -0.000000103 -0.000001023 27 6 -0.000000000 0.000002443 -0.000000522 28 6 -0.000000001 0.000001033 -0.000000523 29 6 -0.000000273 0.000003591 -0.000000193 30 6 -0.000000165 0.000002961 -0.000000223 31 6 -0.000000130 0.000004067 0.000000179 32 1 0.000000661 -0.000001865 -0.000002407 33 1 -0.000000303 -0.000001625 0.000001695 34 1 0.000000005 -0.000003293 0.000000835 35 1 0.000000495 0.000002231 -0.000002650 36 1 0.000000697 0.000001340 -0.000003249 37 1 0.000001007 0.000000729 -0.000004512 38 1 -0.000000509 0.000001353 0.000001966 39 1 -0.000000324 0.000002552 0.000000481 40 1 0.000000391 -0.000003107 -0.000001065 41 1 -0.000000189 0.000002702 0.000000197 42 1 -0.000000473 -0.000004372 0.000003153 43 1 0.000000589 -0.000003361 -0.000001670 44 1 -0.000001442 0.000000419 0.000006333 45 1 0.000000410 -0.000001495 -0.000001352 46 1 -0.000000051 0.000002967 -0.000000519 47 1 0.000000145 0.000000543 -0.000000645 48 1 -0.000000335 0.000005066 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000892 RMS 0.000000117 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= -5.05D-11 DEPred=-3.09D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.71834044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Quartic linear search produced a step of -0.18463. Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 -0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 -0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 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-0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13858 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.591961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744630 -1.568353 2.601333 2 9 0 -3.556862 -0.948658 1.732507 3 9 0 -6.924136 -0.956267 -1.508513 4 8 0 -0.782447 0.317896 -1.213014 5 7 0 -2.185558 1.986133 0.811799 6 7 0 1.563821 -1.043261 0.235943 7 7 0 -1.977185 2.728133 -0.296756 8 7 0 -3.800051 3.456448 0.806315 9 7 0 8.661261 0.770389 -1.745244 10 6 0 -1.503148 -0.183661 -0.114849 11 6 0 -0.863781 -1.545485 0.272769 12 6 0 -1.377474 0.813526 1.056503 13 6 0 -2.968390 -0.395092 -0.486708 14 6 0 -0.773872 -2.473120 -0.935600 15 6 0 0.492099 -1.363878 0.888231 16 6 0 -3.929424 -0.769910 0.444886 17 6 0 -3.407374 -0.218006 -1.795949 18 6 0 2.656657 -0.934430 1.064382 19 6 0 -5.260749 -0.965036 0.137099 20 6 0 -4.734496 -0.403547 -2.158135 21 6 0 -3.281132 2.423650 1.445405 22 6 0 2.397092 -1.182510 2.384972 23 6 0 -5.637938 -0.774205 -1.180050 24 6 0 3.953453 -0.572928 0.482726 25 6 0 -2.970413 3.596936 -0.251939 26 6 0 5.120830 -0.537450 1.252813 27 6 0 4.031231 -0.254619 -0.876974 28 6 0 6.331931 -0.191616 0.686034 29 6 0 5.237729 0.091874 -1.455197 30 6 0 6.396823 0.125655 -0.674877 31 6 0 7.646054 0.481527 -1.265361 32 1 0 -1.518423 -1.986310 1.025316 33 1 0 -0.334455 1.113647 1.139884 34 1 0 -1.701217 0.378222 1.996764 35 1 0 -0.098833 -2.050019 -1.675061 36 1 0 -1.754755 -2.608266 -1.388231 37 1 0 -0.394604 -3.447252 -0.632320 38 1 0 -1.022482 1.255048 -1.303246 39 1 0 -2.679112 0.066407 -2.540503 40 1 0 -5.972099 -1.251260 0.896065 41 1 0 -5.068013 -0.265297 -3.175565 42 1 0 -3.649279 1.970881 2.350758 43 1 0 3.071664 -1.160711 3.223326 44 1 0 -3.091787 4.355840 -1.006477 45 1 0 5.088310 -0.787007 2.303791 46 1 0 3.129376 -0.282440 -1.469850 47 1 0 7.228806 -0.167926 1.287675 48 1 0 5.289319 0.337122 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431898 0.000000 3 F 8.722125 4.673629 0.000000 4 O 4.520967 4.240004 6.279424 0.000000 5 N 4.941943 3.367666 6.041166 2.975164 0.000000 6 N 2.557707 5.335733 8.665802 3.075256 4.854552 7 N 5.853801 4.486878 6.286135 2.841861 1.350139 8 N 7.008912 4.507984 5.881359 4.799389 2.183677 9 N 9.329281 12.819220 15.682538 9.469511 11.210262 10 C 3.787812 2.866301 5.650339 1.406036 2.456087 11 C 2.830145 3.120853 6.344135 2.384608 3.809196 12 C 3.544457 2.883054 6.362148 2.398002 1.444952 13 C 4.969815 2.361705 4.123946 2.411269 2.822973 14 C 3.954030 4.145819 6.360411 2.804782 4.993115 15 C 1.743646 4.156837 7.804554 2.977928 4.289319 16 C 5.209084 1.352301 3.580336 3.719599 3.281991 17 C 6.196665 3.606411 3.604895 2.741759 3.626487 18 C 2.533757 6.249353 9.920276 4.310718 5.660436 19 C 6.519281 2.334272 2.339866 4.850145 4.315254 20 C 7.350519 4.101348 2.349901 4.127036 4.585647 21 C 5.786106 3.395720 5.781086 4.212460 1.339089 22 C 1.710648 5.994161 10.104243 5.030526 5.789288 23 C 7.461012 3.583894 1.339904 4.976903 4.848283 24 C 3.971890 7.622858 11.064987 5.108606 6.659169 25 C 6.973014 4.994434 6.159754 4.057458 2.083801 26 C 4.693868 8.700663 12.364528 6.454503 7.742498 27 C 4.962485 8.054206 10.995964 4.859238 6.820659 28 C 6.064792 9.972785 13.458233 7.381081 8.792384 29 C 6.276920 9.412173 12.207064 6.029283 7.989535 30 C 6.749111 10.296868 13.390798 7.201976 8.906674 31 C 8.172086 11.684947 14.642979 8.430252 10.160661 32 H 2.789253 2.394175 6.058301 3.295625 4.033727 33 H 3.239349 3.871461 7.397463 2.523896 2.072548 34 H 3.183838 2.296488 6.430141 3.339229 2.055263 35 H 4.385314 4.978200 6.914391 2.507555 5.179711 36 H 4.821303 3.967480 5.428266 3.088447 5.112164 37 H 3.909556 4.672821 7.043260 3.829356 5.900395 38 H 5.132252 4.527162 6.305678 0.971603 2.522032 39 H 6.390065 4.478773 4.486769 2.328693 3.894466 40 H 6.937070 2.573824 2.602958 5.817469 4.982540 41 H 8.298032 5.180707 2.588763 4.749505 5.410781 42 H 5.647601 2.985713 5.846954 4.863287 2.123937 43 H 2.442976 6.797416 11.061109 6.059832 6.584563 44 H 7.926566 5.987990 6.569431 4.656254 3.121361 45 H 4.423414 8.665535 12.604015 6.932137 7.926254 46 H 4.890308 7.443434 10.076142 3.965946 6.212959 47 H 6.762501 10.823033 14.448042 8.406523 9.669368 48 H 7.097242 9.893124 12.322196 6.207960 8.342748 6 7 8 9 10 6 N 0.000000 7 N 5.200568 0.000000 8 N 7.024516 2.251677 0.000000 9 N 7.588681 10.913634 13.000372 0.000000 10 C 3.204414 2.955731 4.401670 10.338453 0.000000 11 C 2.479282 4.452847 5.824576 10.008101 1.553577 12 C 3.573821 2.420058 3.593955 10.422469 1.543450 13 C 4.635007 3.282241 4.147038 11.755469 1.526406 14 C 2.980238 5.376720 6.881265 10.009875 2.539114 15 C 1.294938 4.924033 6.454827 8.844518 2.525884 16 C 5.504009 4.074012 4.243756 12.872239 2.558086 17 C 5.433453 3.601772 4.519688 12.109147 2.540345 18 C 1.375662 6.061317 7.812522 6.845121 4.388419 19 C 6.825734 4.960798 4.704360 14.155468 3.846244 20 C 6.768282 4.568907 4.955876 13.453435 3.829487 21 C 6.079131 2.197296 1.320751 12.471338 3.520467 22 C 2.309125 6.451286 7.900423 7.753213 4.739059 23 C 7.344573 5.142732 5.022140 14.393481 4.310438 24 C 2.447949 6.832061 8.743993 5.378829 5.503010 25 C 6.506054 1.320352 1.352013 12.062967 4.057657 26 C 3.733923 7.965364 9.784309 4.820108 6.772943 27 C 2.819335 6.733092 8.828049 4.820966 5.587058 28 C 4.864437 8.861840 10.769396 3.501763 7.875909 29 C 4.200724 7.768322 9.905365 3.502154 6.878363 30 C 5.055083 8.777236 10.828867 2.586319 7.925835 31 C 6.447670 9.929359 12.006470 1.159471 9.245218 32 H 3.318536 4.917754 5.905709 10.904190 2.133014 33 H 3.012111 2.714602 4.196468 9.453290 2.150165 34 H 3.972603 3.295220 3.911234 11.024399 2.194049 35 H 2.725787 5.315888 7.083602 9.203199 2.808853 36 H 4.012496 5.451417 6.766093 10.956101 2.750185 37 H 3.220013 6.383772 7.831207 10.051656 3.485351 38 H 3.786857 2.023478 4.124476 9.705933 1.926969 39 H 5.190616 3.551322 4.893881 11.390000 2.707254 40 H 7.567636 5.763482 5.185398 15.006625 4.704597 41 H 7.498323 5.177005 5.595934 13.842378 4.699246 42 H 6.382312 3.221592 2.148243 13.029497 3.914990 43 H 3.348409 7.280450 8.624417 7.723952 5.746907 44 H 7.236614 2.096538 2.144005 12.309971 4.891405 45 H 4.094348 8.309048 9.962546 5.620155 7.047068 46 H 2.437117 6.042902 8.196168 5.637912 4.827635 47 H 5.827898 9.779971 11.619100 3.482953 8.843887 48 H 4.827376 7.962424 10.164591 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538317 0.000000 13 C 2.515867 2.524533 0.000000 14 C 1.526023 3.890353 3.055424 0.000000 15 C 1.500062 2.874840 3.847595 2.481826 0.000000 16 C 3.166908 3.064929 1.389943 3.842418 4.483215 17 C 3.537182 3.649798 1.392184 3.572264 4.870701 18 C 3.659717 4.396548 5.859857 4.258641 2.213768 19 C 4.437190 4.369028 2.443129 4.853563 5.815370 20 C 4.711236 4.804659 2.431639 4.632954 6.125346 21 C 4.792984 2.523422 3.431643 5.994489 5.375228 22 C 3.902109 4.471727 6.136365 4.769370 2.429430 23 C 5.049567 5.067011 2.784050 5.158023 6.496372 24 C 4.918913 5.538074 6.991662 5.288665 3.573655 25 C 5.581910 3.463647 3.998926 6.491361 6.156188 26 C 6.147536 6.640154 8.275366 6.579019 4.716043 27 C 5.191280 5.842376 7.011900 5.292844 4.107537 28 C 7.333623 7.783475 9.376177 7.637237 5.959758 29 C 6.549446 7.112688 8.277409 6.556563 5.489251 30 C 7.510467 7.994407 9.381567 7.631544 6.287112 31 C 8.882113 9.323376 10.679007 8.929381 7.695619 32 H 1.090509 2.803554 2.630702 2.153261 2.109126 33 H 2.846588 1.088539 3.443794 4.167208 2.623862 34 H 2.715531 1.085537 2.893333 4.193910 3.012373 35 H 2.152612 4.158876 3.519279 1.086965 2.718539 36 H 2.163852 4.222288 2.680260 1.088701 3.432074 37 H 2.157783 4.687471 3.995154 1.088465 2.727410 38 H 3.217451 2.426803 2.678853 3.754491 3.735678 39 H 3.715928 3.897550 2.124791 3.557365 4.884517 40 H 5.154607 5.039807 3.415750 5.645308 6.465183 41 H 5.586184 5.717895 3.413973 5.322741 6.973963 42 H 4.943872 2.859312 3.756681 6.230350 5.514581 43 H 4.933717 5.327998 7.129711 5.814398 3.485413 44 H 6.436313 4.443281 4.780873 7.211966 7.010658 45 H 6.334646 6.776711 8.535274 6.906650 4.843733 46 H 4.536222 5.281600 6.177541 4.507753 3.699362 47 H 8.271497 8.665145 10.352915 8.619728 6.853691 48 H 7.009061 7.573982 8.532516 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617198 6.742939 0.000000 19 C 1.380302 2.780239 7.971582 0.000000 20 C 2.749197 1.388113 8.080569 2.420807 0.000000 21 C 3.408834 4.183379 6.832219 4.136876 4.805289 22 C 6.630157 7.218185 1.368531 7.983907 8.491534 23 C 2.357850 2.379938 8.594385 1.383318 1.382116 24 C 7.885429 7.713631 1.466522 9.229016 9.082031 25 C 4.524888 4.138682 7.343699 5.119431 4.769636 26 C 9.089218 9.062409 2.503048 10.450112 10.429763 27 C 8.086091 7.495245 2.473956 9.374110 8.860108 28 C 10.280466 10.050621 3.768628 11.631412 11.428036 29 C 9.401579 8.657363 3.750135 10.671012 10.009237 30 C 10.425319 9.874066 4.258831 11.736605 11.242169 31 C 11.767869 11.088244 5.685659 13.063117 12.444212 32 H 2.762146 3.828128 4.305726 3.979564 4.794019 33 H 4.117598 4.453678 3.625889 5.440118 5.704312 34 H 2.948124 4.201325 4.645800 4.234733 5.203376 35 H 4.561390 3.783824 4.042500 5.577319 4.943035 36 H 3.386600 2.934404 5.317668 4.161590 3.785815 37 H 4.563275 4.567148 4.301543 5.516590 5.516059 38 H 3.950536 2.846112 4.892396 4.996626 4.154614 39 H 3.342941 1.079637 6.516694 3.859828 2.142817 40 H 2.146574 3.859063 8.636211 1.078875 3.402707 41 H 3.828666 2.159468 8.837161 3.391241 1.079588 42 H 3.350039 4.695202 7.061191 4.014565 5.210155 43 H 7.542392 8.249833 2.210084 8.887755 9.511548 44 H 5.392718 4.652196 8.082081 5.858659 5.164937 45 H 9.207353 9.450306 2.733277 10.574937 10.795524 46 H 7.330109 6.545196 2.659114 8.569855 7.894864 47 H 11.206193 11.074274 4.641328 12.567744 12.451895 48 H 9.742640 8.743280 4.614765 10.953813 10.057163 21 22 23 24 25 21 C 0.000000 22 C 6.791863 0.000000 23 C 4.761704 8.799875 0.000000 24 C 7.889579 2.532270 9.736535 0.000000 25 C 2.086654 7.655490 5.204224 8.115875 0.000000 26 C 8.910565 3.019377 11.032949 1.398951 9.210084 27 C 8.126329 3.764530 9.687861 1.398626 8.015495 28 C 9.991358 4.399002 12.128455 2.417414 10.087940 29 C 9.296325 4.943700 10.913566 2.418030 9.005936 30 C 10.170506 5.203059 12.078924 2.792511 9.998689 31 C 11.424688 6.606478 13.343485 4.219358 11.110454 32 H 4.767742 4.222088 4.827342 5.677454 5.908662 33 H 3.239191 3.779409 6.088761 4.654304 3.879713 34 H 2.642708 4.402582 5.188257 5.930623 4.126457 35 H 6.314907 4.844180 5.705648 4.822744 6.493023 36 H 5.973232 5.788581 4.299561 6.342453 6.424447 37 H 6.864144 4.693259 5.910815 5.330166 7.509998 38 H 3.744624 5.589108 5.043360 5.593846 3.222441 39 H 4.669741 7.182475 3.363348 7.317075 4.217466 40 H 4.587814 8.500879 2.156270 9.957287 5.816617 41 H 5.637086 9.353537 2.136792 9.739845 5.278670 42 H 1.077124 6.819358 4.894576 8.231770 3.143080 43 H 7.507773 1.076271 9.767101 2.938355 8.439157 44 H 3.127449 8.503120 5.729779 8.726161 1.077030 45 H 9.005149 2.721336 11.277842 2.156388 9.523326 46 H 7.544286 4.025670 8.785875 2.139168 7.330777 47 H 10.825892 5.057558 13.115271 3.397043 10.980377 48 H 9.665432 5.881903 11.063380 3.397907 9.161375 26 27 28 29 30 26 C 0.000000 27 C 2.408987 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799312 6.116872 8.060031 7.491154 8.366730 33 H 5.700790 4.999908 6.808112 6.231187 7.041277 34 H 6.923312 6.443587 8.159301 7.755450 8.531102 35 H 6.172941 4.573601 7.098109 5.754558 6.922967 36 H 7.650952 6.267269 8.691217 7.496003 8.627364 37 H 6.514652 5.462672 7.588379 6.702665 7.674045 38 H 6.891065 5.291579 7.754834 6.369168 7.531033 39 H 8.694423 6.920917 9.574759 7.990927 9.265887 40 H 11.121595 10.208015 12.351361 11.532245 12.544082 41 H 11.112927 9.385088 12.036449 10.454452 11.740901 42 H 9.187601 8.623302 10.347572 9.848597 10.652863 43 H 2.910405 4.307462 4.243387 5.305599 5.282746 44 H 9.823226 8.485899 10.599548 9.368223 10.394140 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763456 0.000000 33 H 8.359025 3.320338 0.000000 34 H 9.900687 2.562837 1.772888 0.000000 35 H 8.158423 3.051447 4.241252 4.684686 0.000000 36 H 9.896319 2.503575 4.718184 4.514439 1.770872 37 H 8.971524 2.478927 4.893478 4.822195 1.768347 38 H 8.703062 4.021760 2.542098 3.481317 3.451788 39 H 10.411886 4.275033 4.487692 4.651913 3.447620 40 H 13.897065 4.515776 6.118437 4.701827 6.460956 41 H 12.878437 5.762714 6.552188 6.205032 5.489034 42 H 11.953202 4.685797 3.631683 2.541027 6.706751 43 H 6.615913 5.155750 4.595115 5.162670 5.902297 44 H 11.418343 6.842991 4.766714 5.174417 7.102099 45 H 4.570567 6.835332 5.862896 6.895629 6.658297 46 H 4.585395 5.543560 4.556083 5.982350 3.686160 47 H 2.667185 8.938085 7.672495 8.974764 8.124922 48 H 2.667297 8.013398 6.747072 8.315348 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.933019 4.791241 0.000000 39 H 3.055493 4.604990 2.384973 0.000000 40 H 4.984523 6.186015 5.968019 4.938624 0.000000 41 H 4.434157 6.199491 4.709920 2.494029 4.285751 42 H 6.207886 6.989122 4.556778 5.337853 4.230108 43 H 6.830533 5.666506 6.564128 8.234013 9.338843 44 H 7.101560 8.264565 3.739654 4.574142 6.584484 45 H 7.985959 6.764614 7.383934 9.193930 11.159296 46 H 5.410255 4.809982 4.430525 5.916631 9.453730 47 H 9.686077 8.518024 8.764786 10.624344 13.251070 48 H 7.716470 7.080925 6.490629 7.973103 11.870854 41 42 43 44 45 41 H 0.000000 42 H 6.128094 0.000000 43 H 10.392397 7.465876 0.000000 44 H 5.474058 4.155702 9.290409 0.000000 45 H 11.551902 9.162621 2.247679 10.213753 0.000000 46 H 8.372989 8.100905 4.774996 7.773753 4.281633 47 H 13.082115 11.137206 4.691929 11.499662 2.448974 48 H 10.396415 10.303238 6.323587 9.414983 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621042 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648132562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249937479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 -0.000004 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000003237 -0.000002233 2 9 0.000000362 -0.000003456 -0.000001043 3 9 0.000000129 -0.000000155 -0.000000570 4 8 -0.000000351 0.000001422 0.000000533 5 7 -0.000000595 -0.000001776 0.000002941 6 7 0.000000454 0.000000561 -0.000001403 7 7 -0.000001335 -0.000001013 0.000003470 8 7 -0.000001623 -0.000002769 0.000004501 9 7 -0.000000489 0.000005098 0.000000520 10 6 0.000000258 -0.000000423 -0.000000085 11 6 0.000000375 -0.000000419 -0.000001891 12 6 -0.000000194 -0.000001618 0.000001388 13 6 -0.000000005 -0.000000207 -0.000000167 14 6 0.000000704 0.000000843 -0.000003164 15 6 0.000000511 -0.000001302 -0.000001539 16 6 0.000000126 -0.000001860 -0.000000309 17 6 0.000000086 0.000001292 0.000000272 18 6 0.000000123 -0.000000510 -0.000001451 19 6 0.000000491 -0.000001803 -0.000000735 20 6 -0.000000277 0.000001373 -0.000000060 21 6 -0.000000203 -0.000002750 0.000004011 22 6 0.000000667 -0.000002760 -0.000001543 23 6 0.000000165 -0.000000149 -0.000000546 24 6 0.000000233 0.000000624 -0.000000998 25 6 -0.000000647 0.000000203 0.000006107 26 6 0.000000213 -0.000000004 -0.000001003 27 6 -0.000000002 0.000002311 -0.000000520 28 6 0.000000058 0.000001090 -0.000000661 29 6 -0.000000196 0.000003597 -0.000000119 30 6 -0.000000155 0.000002940 -0.000000145 31 6 -0.000000153 0.000004100 0.000000123 32 1 0.000000604 -0.000001896 -0.000002385 33 1 -0.000000272 -0.000001689 0.000001788 34 1 -0.000000035 -0.000003314 0.000000725 35 1 0.000000495 0.000002244 -0.000002618 36 1 0.000000689 0.000001361 -0.000003280 37 1 0.000000969 0.000000731 -0.000004501 38 1 -0.000000591 0.000001445 0.000001859 39 1 -0.000000218 0.000002629 0.000000406 40 1 0.000000424 -0.000003097 -0.000001115 41 1 -0.000000164 0.000002710 0.000000166 42 1 -0.000000482 -0.000004348 0.000003080 43 1 0.000000617 -0.000003423 -0.000001709 44 1 -0.000001494 0.000000364 0.000006235 45 1 0.000000401 -0.000001519 -0.000001323 46 1 -0.000000069 0.000002964 -0.000000498 47 1 0.000000135 0.000000538 -0.000000678 48 1 -0.000000325 0.000005052 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001877 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 0.000000085 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= 5.09D-11 DEPred=-2.59D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.10603199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498549D-03 Quartic linear search produced a step of -0.80657. Iteration 1 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 0.00000 1.94790 A17 1.85403 0.00000 -0.00000 0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 -0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 -0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 -0.00000 0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 -0.00000 0.00000 -0.00000 0.00561 D2 -3.13001 -0.00000 -0.00000 0.00001 0.00000 -3.13000 D3 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D4 3.13731 0.00000 0.00001 0.00000 0.00001 3.13732 D5 -2.88622 -0.00000 -0.00001 -0.00000 -0.00001 -2.88623 D6 -0.80929 -0.00000 -0.00000 -0.00001 -0.00001 -0.80931 D7 1.31353 -0.00000 -0.00001 -0.00000 -0.00001 1.31352 D8 3.02645 0.00000 0.00001 -0.00000 0.00001 3.02646 D9 0.01471 0.00000 0.00001 -0.00001 -0.00000 0.01471 D10 -1.01237 0.00000 0.00001 0.00001 0.00002 -1.01235 D11 1.06290 0.00000 0.00001 0.00001 0.00002 1.06292 D12 3.13053 0.00000 0.00001 0.00001 0.00002 3.13055 D13 1.96932 0.00000 0.00001 0.00002 0.00003 1.96936 D14 -2.23859 0.00000 0.00001 0.00002 0.00003 -2.23856 D15 -0.17096 0.00000 0.00001 0.00002 0.00003 -0.17092 D16 -0.02112 0.00000 0.00000 -0.00000 0.00000 -0.02112 D17 3.12655 -0.00000 -0.00000 0.00000 0.00000 3.12655 D18 -3.01571 0.00000 -0.00000 -0.00001 -0.00001 -3.01572 D19 0.13196 -0.00000 -0.00001 -0.00000 -0.00001 0.13195 D20 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D21 3.13086 -0.00000 0.00000 -0.00000 -0.00000 3.13086 D22 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13867 0.00000 -0.00001 0.00000 -0.00000 -3.13868 D24 -0.00399 -0.00000 -0.00001 0.00002 0.00000 -0.00398 D25 3.13226 0.00000 0.00000 -0.00000 0.00000 3.13226 D26 0.01725 -0.00000 -0.00001 0.00001 0.00000 0.01725 D27 -3.13075 -0.00000 -0.00000 0.00001 0.00000 -3.13074 D28 -0.00812 0.00000 0.00002 -0.00002 -0.00000 -0.00813 D29 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D30 -0.92199 0.00000 0.00002 0.00001 0.00003 -0.92197 D31 1.23180 0.00000 0.00002 0.00001 0.00003 1.23182 D32 -3.00174 0.00000 0.00002 0.00001 0.00003 -3.00171 D33 -2.98318 0.00000 0.00001 0.00001 0.00003 -2.98316 D34 -0.82940 0.00000 0.00002 0.00001 0.00003 -0.82937 D35 1.22026 0.00000 0.00001 0.00001 0.00003 1.22028 D36 1.17286 0.00000 0.00002 0.00001 0.00003 1.17289 D37 -2.95654 0.00000 0.00002 0.00001 0.00003 -2.95651 D38 -0.90688 0.00000 0.00002 0.00001 0.00003 -0.90685 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 -0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 -0.00000 0.00000 -0.00000 -2.89792 D42 -2.94932 0.00000 0.00000 -0.00000 0.00000 -2.94932 D43 1.25168 0.00000 0.00000 -0.00000 -0.00000 1.25167 D44 -0.85231 0.00000 0.00000 -0.00000 0.00000 -0.85231 D45 -0.83368 0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91586 0.00000 -0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 0.00000 -0.00000 -0.00000 -0.00000 1.26333 D48 -3.03886 0.00000 0.00000 0.00000 0.00001 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00001 0.10290 D50 1.18511 0.00000 0.00000 0.00000 0.00001 1.18512 D51 -1.95632 0.00000 0.00000 0.00000 0.00001 -1.95631 D52 -0.93622 0.00000 0.00000 0.00000 0.00001 -0.93621 D53 2.20554 0.00000 0.00000 0.00001 0.00001 2.20555 D54 1.12683 0.00000 0.00001 0.00001 0.00002 1.12685 D55 -0.97237 0.00000 0.00001 0.00001 0.00002 -0.97235 D56 -3.06687 0.00000 0.00001 0.00001 0.00002 -3.06684 D57 -1.04100 -0.00000 0.00001 0.00001 0.00002 -1.04099 D58 -3.14021 0.00000 0.00001 0.00001 0.00002 -3.14019 D59 1.04848 -0.00000 0.00001 0.00001 0.00002 1.04850 D60 -3.11265 0.00000 0.00001 0.00001 0.00002 -3.11263 D61 1.07133 0.00000 0.00001 0.00001 0.00002 1.07136 D62 -1.02316 0.00000 0.00001 0.00001 0.00002 -1.02314 D63 1.84637 0.00000 0.00002 0.00002 0.00004 1.84641 D64 -1.28856 0.00000 0.00002 0.00002 0.00005 -1.28851 D65 -2.27438 0.00000 0.00003 0.00002 0.00005 -2.27433 D66 0.87388 0.00000 0.00003 0.00002 0.00005 0.87393 D67 -0.18493 0.00000 0.00002 0.00002 0.00004 -0.18489 D68 2.96333 0.00000 0.00003 0.00002 0.00005 2.96337 D69 0.00583 -0.00000 -0.00000 -0.00000 -0.00000 0.00583 D70 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D71 -3.13592 -0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D73 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D74 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 -0.00000 -0.00000 0.00000 0.00000 -3.13415 D77 3.13592 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 -0.00000 -0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 0.00000 -0.00000 0.00370 D86 -3.13869 -0.00000 -0.00001 -0.00000 -0.00001 -3.13869 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D89 -3.06192 -0.00000 -0.00006 -0.00004 -0.00010 -3.06202 D90 0.07944 -0.00000 -0.00006 -0.00004 -0.00010 0.07935 D91 0.08240 -0.00000 -0.00006 -0.00004 -0.00010 0.08230 D92 -3.05942 -0.00000 -0.00006 -0.00004 -0.00010 -3.05953 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00846 0.00000 -0.00001 -0.00000 -0.00001 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 -0.00001 -0.00000 -0.00001 -3.13291 D105 3.14008 -0.00000 0.00000 -0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13375 0.00000 0.00000 0.00000 0.00001 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00001 -0.00464 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-6.366854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568474 2.601288 2 9 0 -3.556833 -0.948628 1.732523 3 9 0 -6.924176 -0.956223 -1.508426 4 8 0 -0.782462 0.317858 -1.213068 5 7 0 -2.185502 1.986126 0.811770 6 7 0 1.563807 -1.043266 0.235923 7 7 0 -1.977159 2.728109 -0.296802 8 7 0 -3.799957 3.456484 0.806340 9 7 0 8.661247 0.770498 -1.745170 10 6 0 -1.503146 -0.183682 -0.114884 11 6 0 -0.863793 -1.545513 0.272728 12 6 0 -1.377432 0.813508 1.056460 13 6 0 -2.968400 -0.395095 -0.486710 14 6 0 -0.773889 -2.473144 -0.935645 15 6 0 0.492087 -1.363923 0.888196 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407407 -0.218020 -1.795944 18 6 0 2.656641 -0.934463 1.064369 19 6 0 -5.260754 -0.964996 0.137151 20 6 0 -4.734540 -0.403545 -2.158101 21 6 0 -3.281036 2.423681 1.445420 22 6 0 2.397077 -1.182607 2.384948 23 6 0 -5.637967 -0.774176 -1.179993 24 6 0 3.953437 -0.572927 0.482732 25 6 0 -2.970364 3.596937 -0.251954 26 6 0 5.120792 -0.537364 1.252850 27 6 0 4.031238 -0.254672 -0.876979 28 6 0 6.331892 -0.191504 0.686088 29 6 0 5.237736 0.091847 -1.455185 30 6 0 6.396808 0.125710 -0.674835 31 6 0 7.646040 0.481611 -1.265301 32 1 0 -1.518441 -1.986334 1.025272 33 1 0 -0.334405 1.113612 1.139819 34 1 0 -1.701161 0.378212 1.996730 35 1 0 -0.098829 -2.050056 -1.675093 36 1 0 -1.754769 -2.608262 -1.388290 37 1 0 -0.394651 -3.447288 -0.632363 38 1 0 -1.022493 1.255010 -1.303304 39 1 0 -2.679157 0.066373 -2.540517 40 1 0 -5.972093 -1.251199 0.896134 41 1 0 -5.068076 -0.265303 -3.175526 42 1 0 -3.649155 1.970931 2.350795 43 1 0 3.071648 -1.160849 3.223302 44 1 0 -3.091751 4.355834 -1.006496 45 1 0 5.088254 -0.786869 2.303839 46 1 0 3.129400 -0.282557 -1.469878 47 1 0 7.228749 -0.167747 1.287753 48 1 0 5.289345 0.337051 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521011 4.240003 6.279424 0.000000 5 N 4.941980 3.367657 6.041172 2.975166 0.000000 6 N 2.557707 5.335703 8.665806 3.075258 4.854497 7 N 5.853855 4.486861 6.286121 2.841858 1.350139 8 N 7.008938 4.507986 5.881400 4.799402 2.183677 9 N 9.329282 12.819174 15.682570 9.469511 11.210159 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120856 6.344133 2.384608 3.809194 12 C 3.544493 2.883050 6.362151 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411270 2.822976 14 C 3.954008 4.145847 6.360437 2.804769 4.993116 15 C 1.743645 4.156815 7.804548 2.977948 4.289307 16 C 5.209064 1.352301 3.580336 3.719600 3.281988 17 C 6.196668 3.606410 3.604895 2.741760 3.626498 18 C 2.533757 6.249312 9.920273 4.310738 5.660389 19 C 6.519253 2.334272 2.339866 4.850145 4.315253 20 C 7.350511 4.101348 2.349901 4.127036 4.585658 21 C 5.786123 3.395726 5.781126 4.212472 1.339089 22 C 1.710648 5.994118 10.104225 5.030565 5.789282 23 C 7.460991 3.583895 1.339904 4.976903 4.848289 24 C 3.971890 7.622813 11.064994 5.108617 6.659099 25 C 6.973059 4.994422 6.159758 4.057464 2.083801 26 C 4.693865 8.700598 12.364519 6.454499 7.742383 27 C 4.962488 8.054185 10.995999 4.859264 6.820624 28 C 6.064790 9.972721 13.458233 7.381076 8.792263 29 C 6.276922 9.412148 12.207104 6.029302 7.989484 30 C 6.749111 10.296823 13.390821 7.201982 8.906582 31 C 8.172086 11.684901 14.643008 8.430255 10.160562 32 H 2.789241 2.394177 6.058278 3.295623 4.033733 33 H 3.239408 3.871457 7.397466 2.523898 2.072549 34 H 3.183852 2.296481 6.430141 3.339230 2.055263 35 H 4.385289 4.978231 6.914450 2.507556 5.179716 36 H 4.821289 3.967530 5.428300 3.088408 5.112162 37 H 3.909524 4.672834 7.043265 3.829352 5.900395 38 H 5.132308 4.527157 6.305671 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328694 3.894480 40 H 6.937033 2.573825 2.602957 5.817470 4.982536 41 H 8.298026 5.180707 2.588764 4.749505 5.410794 42 H 5.647599 2.985734 5.847015 4.863301 2.123937 43 H 2.442975 6.797369 11.061086 6.059878 6.584571 44 H 7.926617 5.987975 6.569426 4.656259 3.121361 45 H 4.423410 8.665455 12.603989 6.932126 7.926116 46 H 4.890313 7.443436 10.076195 3.965995 6.212973 47 H 6.762498 10.822957 14.448031 8.406511 9.669223 48 H 7.097245 9.893113 12.322255 6.207988 8.342721 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024464 2.251676 0.000000 9 N 7.588683 10.913555 13.000243 0.000000 10 C 3.204396 2.955725 4.401682 10.338432 0.000000 11 C 2.479284 4.452841 5.824584 10.008106 1.553576 12 C 3.573762 2.420059 3.593955 10.422382 1.543451 13 C 4.635000 3.282229 4.147063 11.755467 1.526407 14 C 2.980260 5.376710 6.881286 10.009911 2.539114 15 C 1.294938 4.924034 6.454817 8.844520 2.525885 16 C 5.503995 4.073995 4.243773 12.872223 2.558087 17 C 5.433461 3.601766 4.519730 12.109177 2.540345 18 C 1.375662 6.061297 7.812468 6.845122 4.388410 19 C 6.825725 4.960780 4.704384 14.155465 3.846244 20 C 6.768292 4.568900 4.955924 13.453475 3.829488 21 C 6.079071 2.197296 1.320752 12.471207 3.520480 22 C 2.309125 6.451311 7.900405 7.753213 4.739066 23 C 7.344575 5.142718 5.022180 14.393504 4.310439 24 C 2.447950 6.832018 8.743912 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062869 4.057659 26 C 3.733927 7.965276 9.784168 4.820109 6.772912 27 C 2.819334 6.733084 8.828015 4.820966 5.587059 28 C 4.864441 8.861746 10.769246 3.501764 7.875878 29 C 4.200724 7.768297 9.905311 3.502154 6.878359 30 C 5.055085 8.777170 10.828756 2.586319 7.925815 31 C 6.447673 9.929285 12.006349 1.159471 9.245198 32 H 3.318539 4.917751 5.905720 10.904196 2.133013 33 H 3.012035 2.714612 4.196464 9.453181 2.150165 34 H 3.972538 3.295220 3.911231 11.024300 2.194048 35 H 2.725797 5.315889 7.083632 9.203225 2.808863 36 H 4.012509 5.451391 6.766118 10.956129 2.750176 37 H 3.220063 6.383765 7.831222 10.051733 3.485350 38 H 3.786852 2.023476 4.124487 9.705916 1.926968 39 H 5.190632 3.551324 4.893925 11.390045 2.707254 40 H 7.567623 5.763462 5.185415 15.006612 4.704598 41 H 7.498339 5.177001 5.595989 13.842438 4.699246 42 H 6.382244 3.221592 2.148243 13.029350 3.915008 43 H 3.348409 7.280492 8.624409 7.723951 5.746920 44 H 7.236582 2.096538 2.144005 12.309884 4.891405 45 H 4.094355 8.308939 9.962372 5.620155 7.047029 46 H 2.437113 6.042943 8.196193 5.637911 4.827657 47 H 5.827902 9.779854 11.618915 3.482954 8.843848 48 H 4.827375 7.962423 10.164569 3.483762 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649803 1.392184 3.572271 4.870704 18 C 3.659717 4.396500 5.859851 4.258653 2.213767 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804664 2.431639 4.632968 6.125347 21 C 4.792992 2.523421 3.431671 5.994510 5.375211 22 C 3.902107 4.471719 6.136361 4.769365 2.429429 23 C 5.049565 5.067014 2.784050 5.158048 6.496366 24 C 4.918915 5.538007 6.991657 5.288688 3.573656 25 C 5.581911 3.463648 3.998929 6.491365 6.156187 26 C 6.147540 6.640055 8.275344 6.579058 4.716045 27 C 5.191283 5.842337 7.011915 5.292854 4.107538 28 C 7.333628 7.783374 9.376158 7.637279 5.959760 29 C 6.549449 7.112637 8.277423 6.556580 5.489252 30 C 7.510472 7.994327 9.381565 7.631577 6.287114 31 C 8.882118 9.323292 10.679006 8.929416 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623848 34 H 2.715527 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995156 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754479 3.735698 39 H 3.715921 3.897556 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586178 5.717901 3.413973 5.322750 6.973966 42 H 4.943884 2.859311 3.756720 6.230381 5.514556 43 H 4.933715 5.328002 7.129709 5.814388 3.485412 44 H 6.436312 4.443282 4.780871 7.211966 7.010661 45 H 6.334652 6.776596 8.535240 6.906700 4.843737 46 H 4.536223 5.281598 6.177576 4.507743 3.699363 47 H 8.271502 8.665028 10.352886 8.619778 6.853693 48 H 7.009064 7.573948 8.532542 6.864860 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742950 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408856 4.183419 6.832155 4.136905 4.805335 22 C 6.630132 7.218194 1.368531 7.983879 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713647 1.466523 9.229001 9.082050 25 C 4.524882 4.138697 7.343669 5.119426 4.769651 26 C 9.089178 9.062412 2.503048 10.450079 10.429767 27 C 8.086093 7.495284 2.473957 9.374120 8.860152 28 C 10.280429 10.050629 3.768628 11.631384 11.428049 29 C 9.401579 8.657404 3.750136 10.671024 10.009286 30 C 10.425302 9.874092 4.258832 11.736598 11.242202 31 C 11.767852 11.088272 5.685660 13.063112 12.444250 32 H 2.762135 3.828106 4.305725 3.979548 4.793994 33 H 4.117597 4.453683 3.625832 5.440117 5.704317 34 H 2.948121 4.201326 4.645735 4.234731 5.203378 35 H 4.561433 3.783868 4.042501 5.577370 4.943087 36 H 3.386643 2.934392 5.317676 4.161638 3.785819 37 H 4.563286 4.567142 4.301578 5.516601 5.516056 38 H 3.950530 2.846108 4.892413 4.996619 4.154609 39 H 3.342941 1.079637 6.516718 3.859827 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350080 4.695252 7.061110 4.014616 5.210215 43 H 7.542365 8.249844 2.210084 8.887723 9.511550 44 H 5.392707 4.652205 8.082063 5.858646 5.164944 45 H 9.207299 9.450295 2.733279 10.574888 10.795514 46 H 7.330132 6.545253 2.659115 8.569887 7.894925 47 H 11.206146 11.074274 4.641328 12.567705 12.451899 48 H 9.742655 8.743335 4.614766 10.953841 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791832 0.000000 23 C 4.761744 8.799861 0.000000 24 C 7.889488 2.532270 9.736539 0.000000 25 C 2.086654 7.655502 5.204229 8.115821 0.000000 26 C 8.910419 3.019372 11.032937 1.398951 9.209977 27 C 8.126282 3.764533 9.687891 1.398626 8.015483 28 C 9.991205 4.398998 12.128450 2.417414 10.087823 29 C 9.296259 4.943703 10.913600 2.418030 9.005905 30 C 10.170389 5.203059 12.078941 2.792512 9.998608 31 C 11.424563 6.606478 13.343506 4.219359 11.110363 32 H 4.767756 4.222081 4.827321 5.677456 5.908664 33 H 3.239183 3.779412 6.088764 4.654220 3.879719 34 H 2.642705 4.402548 5.188257 5.930542 4.126456 35 H 6.314932 4.844166 5.705703 4.822756 6.493040 36 H 5.973262 5.788578 4.299592 6.342470 6.424440 37 H 6.864158 4.693260 5.910819 5.330221 7.510001 38 H 3.744635 5.589154 5.043353 5.593850 3.222446 39 H 4.669781 7.182499 3.363347 7.317106 4.217488 40 H 4.587837 8.500840 2.156269 9.957264 5.816607 41 H 5.637135 9.353545 2.136792 9.739875 5.278690 42 H 1.077124 6.819303 4.894635 8.231663 3.143080 43 H 7.507750 1.076271 9.767084 2.938355 8.439185 44 H 3.127449 8.503144 5.729775 8.726120 1.077030 45 H 9.004973 2.721328 11.277813 2.156389 9.523191 46 H 7.544294 4.025676 8.785923 2.139168 7.330821 47 H 10.825708 5.057553 13.115255 3.397043 10.980230 48 H 9.665396 5.881907 11.063431 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491157 8.366735 33 H 5.700672 4.999851 6.807989 6.231116 7.041175 34 H 6.923199 6.443535 8.159186 7.755386 8.531010 35 H 6.172967 4.573602 7.098138 5.754567 6.922989 36 H 7.650985 6.267272 8.691252 7.496012 8.627389 37 H 6.514737 5.462703 7.588467 6.702709 7.674115 38 H 6.891043 5.291605 7.754810 6.369183 7.531024 39 H 8.694442 6.920970 9.574784 7.990982 9.265929 40 H 11.121551 10.208018 12.351322 11.532249 12.544065 41 H 11.112945 9.385144 12.036477 10.454515 11.740950 42 H 9.187437 8.623240 10.347400 9.848516 10.652730 43 H 2.910396 4.307467 4.243381 5.305603 5.282745 44 H 9.823131 8.485901 10.599443 9.368206 10.394071 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358919 3.320350 0.000000 34 H 9.900592 2.562849 1.772888 0.000000 35 H 8.158448 3.051447 4.241229 4.684681 0.000000 36 H 9.896346 2.503583 4.718169 4.514450 1.770872 37 H 8.971599 2.478919 4.893472 4.822193 1.768347 38 H 8.703049 4.021759 2.542108 3.481320 3.451789 39 H 10.411931 4.275011 4.487699 4.651916 3.447655 40 H 13.897050 4.515764 6.118435 4.701824 6.461008 41 H 12.878493 5.762687 6.552194 6.205034 5.489085 42 H 11.953061 4.685820 3.631670 2.541023 6.706782 43 H 6.615912 5.155742 4.595135 5.162645 5.902278 44 H 11.418264 6.842988 4.766722 5.174416 7.102115 45 H 4.570566 6.835339 5.862764 6.895498 6.658331 46 H 4.585395 5.543560 4.556067 5.982333 3.686140 47 H 2.667186 8.938092 7.672357 8.974633 8.124958 48 H 2.667297 8.013400 6.747019 8.315303 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791237 0.000000 39 H 3.055453 4.604978 2.384972 0.000000 40 H 4.984581 6.186030 5.968012 4.938623 0.000000 41 H 4.434148 6.199484 4.709916 2.494028 4.285751 42 H 6.207936 6.989143 4.556790 5.337899 4.230154 43 H 6.830526 5.666497 6.564186 8.234042 9.338797 44 H 7.101544 8.264565 3.739657 4.574160 6.584466 45 H 7.986004 6.764715 7.383901 9.193937 11.159235 46 H 5.410237 4.809978 4.430584 5.916701 9.453754 47 H 9.686120 8.518126 8.764749 10.624362 13.251018 48 H 7.716468 7.080952 6.490658 7.973172 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128157 0.000000 43 H 10.392406 7.465823 0.000000 44 H 5.474072 4.155702 9.290451 0.000000 45 H 11.551905 9.162423 2.247660 10.213629 0.000000 46 H 8.373060 8.100899 4.775005 7.773810 4.281633 47 H 13.082136 11.137002 4.691918 11.499526 2.448972 48 H 10.396496 10.303188 6.323593 9.414998 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653363688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255168952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 0.000005 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003065 -0.000001962 2 9 0.000000411 -0.000003501 -0.000000836 3 9 0.000000174 -0.000000129 -0.000000635 4 8 -0.000000451 0.000001464 0.000000496 5 7 -0.000000592 -0.000001594 0.000003125 6 7 0.000000327 0.000000162 -0.000001374 7 7 -0.000001488 -0.000001119 0.000003219 8 7 -0.000002073 -0.000003267 0.000004464 9 7 -0.000000368 0.000005037 0.000000501 10 6 -0.000000039 -0.000000287 0.000000153 11 6 0.000000506 -0.000000907 -0.000001874 12 6 -0.000000159 -0.000001890 0.000001396 13 6 0.000000190 -0.000000199 -0.000000142 14 6 0.000000639 0.000001074 -0.000003100 15 6 0.000000447 -0.000001176 -0.000001807 16 6 0.000000269 -0.000001726 -0.000000683 17 6 -0.000000080 0.000001372 0.000000119 18 6 0.000000404 -0.000000474 -0.000001248 19 6 0.000000244 -0.000001872 -0.000000772 20 6 -0.000000013 0.000001463 -0.000000054 21 6 -0.000000309 -0.000002552 0.000003849 22 6 0.000000531 -0.000002660 -0.000001693 23 6 0.000000107 -0.000000241 -0.000000321 24 6 0.000000134 0.000000588 -0.000000986 25 6 -0.000000007 0.000000459 0.000006401 26 6 0.000000241 -0.000000076 -0.000000981 27 6 -0.000000053 0.000002458 -0.000000517 28 6 0.000000155 0.000001057 -0.000000654 29 6 -0.000000140 0.000003647 -0.000000164 30 6 -0.000000116 0.000002874 -0.000000159 31 6 -0.000000315 0.000004215 0.000000127 32 1 0.000000701 -0.000001871 -0.000002477 33 1 -0.000000295 -0.000001679 0.000001644 34 1 0.000000019 -0.000003198 0.000000725 35 1 0.000000474 0.000002235 -0.000002623 36 1 0.000000666 0.000001310 -0.000003274 37 1 0.000001004 0.000000721 -0.000004500 38 1 -0.000000538 0.000001520 0.000001869 39 1 -0.000000199 0.000002628 0.000000405 40 1 0.000000468 -0.000003096 -0.000001101 41 1 -0.000000215 0.000002703 0.000000161 42 1 -0.000000470 -0.000004314 0.000003057 43 1 0.000000583 -0.000003448 -0.000001701 44 1 -0.000001528 0.000000345 0.000006244 45 1 0.000000392 -0.000001548 -0.000001330 46 1 -0.000000064 0.000002986 -0.000000476 47 1 0.000000116 0.000000513 -0.000000688 48 1 -0.000000327 0.000005059 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000903 RMS 0.000000116 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.23D-11 DEPred=-6.37D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.72081686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74745 0.25255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 -0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 -0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 -0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 -0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 0.00000 -0.00000 1.93856 A16 1.94790 0.00000 -0.00000 0.00000 0.00000 1.94791 A17 1.85403 -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 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.356726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568440 2.601299 2 9 0 -3.556836 -0.948632 1.732521 3 9 0 -6.924166 -0.956238 -1.508442 4 8 0 -0.782463 0.317873 -1.213060 5 7 0 -2.185523 1.986129 0.811774 6 7 0 1.563813 -1.043257 0.235929 7 7 0 -1.977176 2.728116 -0.296794 8 7 0 -3.800001 3.456461 0.806324 9 7 0 8.661258 0.770455 -1.745188 10 6 0 -1.503146 -0.183673 -0.114877 11 6 0 -0.863788 -1.545501 0.272737 12 6 0 -1.377443 0.813518 1.056467 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773882 -2.473134 -0.935634 15 6 0 0.492092 -1.363905 0.888204 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407400 -0.218015 -1.795944 18 6 0 2.656648 -0.934452 1.064374 19 6 0 -5.260751 -0.965006 0.137142 20 6 0 -4.734530 -0.403546 -2.158106 21 6 0 -3.281071 2.423666 1.445410 22 6 0 2.397083 -1.182586 2.384954 23 6 0 -5.637960 -0.774185 -1.180003 24 6 0 3.953444 -0.572926 0.482732 25 6 0 -2.970385 3.596940 -0.251947 26 6 0 5.120806 -0.537391 1.252841 27 6 0 4.031239 -0.254654 -0.876975 28 6 0 6.331907 -0.191541 0.686075 29 6 0 5.237738 0.091856 -1.455185 30 6 0 6.396817 0.125691 -0.674845 31 6 0 7.646050 0.481580 -1.265316 32 1 0 -1.518434 -1.986323 1.025282 33 1 0 -0.334419 1.113630 1.139830 34 1 0 -1.701172 0.378219 1.996736 35 1 0 -0.098827 -2.050043 -1.675085 36 1 0 -1.754762 -2.608259 -1.388276 37 1 0 -0.394637 -3.447274 -0.632351 38 1 0 -1.022498 1.255024 -1.303295 39 1 0 -2.679148 0.066384 -2.540513 40 1 0 -5.972091 -1.251216 0.896122 41 1 0 -5.068063 -0.265303 -3.175532 42 1 0 -3.649198 1.970906 2.350776 43 1 0 3.071655 -1.160824 3.223308 44 1 0 -3.091772 4.355838 -1.006488 45 1 0 5.088273 -0.786913 2.303827 46 1 0 3.129396 -0.282518 -1.469868 47 1 0 7.228770 -0.167807 1.287732 48 1 0 5.289342 0.337073 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521006 4.240003 6.279421 0.000000 5 N 4.941974 3.367655 6.041164 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075265 4.854513 7 N 5.853846 4.486861 6.286116 2.841857 1.350139 8 N 7.008934 4.507972 5.881365 4.799394 2.183677 9 N 9.329282 12.819187 15.682569 9.469523 11.210199 10 C 3.787830 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120855 6.344132 2.384610 3.809193 12 C 3.544487 2.883050 6.362148 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822970 14 C 3.954013 4.145840 6.360431 2.804774 4.993114 15 C 1.743645 4.156819 7.804549 2.977949 4.289311 16 C 5.209066 1.352301 3.580335 3.719598 3.281983 17 C 6.196667 3.606410 3.604895 2.741756 3.626490 18 C 2.533757 6.249321 9.920274 4.310743 5.660408 19 C 6.519257 2.334272 2.339866 4.850143 4.315247 20 C 7.350512 4.101348 2.349901 4.127032 4.585649 21 C 5.786120 3.395714 5.781101 4.212466 1.339089 22 C 1.710648 5.994127 10.104229 5.030566 5.789295 23 C 7.460994 3.583894 1.339904 4.976900 4.848281 24 C 3.971890 7.622824 11.064994 5.108625 6.659125 25 C 6.973051 4.994424 6.159756 4.057465 2.083800 26 C 4.693867 8.700614 12.364524 6.454512 7.742424 27 C 4.962487 8.054189 10.995993 4.859266 6.820638 28 C 6.064791 9.972737 13.458237 7.381089 8.792307 29 C 6.276921 9.412153 12.207098 6.029306 7.989504 30 C 6.749112 10.296834 13.390819 7.201991 8.906617 31 C 8.172087 11.684913 14.643006 8.430265 10.160600 32 H 2.789243 2.394175 6.058281 3.295625 4.033729 33 H 3.239401 3.871458 7.397464 2.523899 2.072549 34 H 3.183848 2.296483 6.430141 3.339230 2.055263 35 H 4.385294 4.978224 6.914437 2.507559 5.179715 36 H 4.821292 3.967519 5.428292 3.088416 5.112160 37 H 3.909530 4.672830 7.043263 3.829355 5.900393 38 H 5.132301 4.527158 6.305668 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328689 3.894472 40 H 6.937038 2.573825 2.602957 5.817467 4.982531 41 H 8.298027 5.180707 2.588764 4.749501 5.410785 42 H 5.647600 2.985712 5.846977 4.863293 2.123937 43 H 2.442976 6.797380 11.061092 6.059879 6.584583 44 H 7.926609 5.987977 6.569425 4.656259 3.121360 45 H 4.423412 8.665475 12.603997 6.932141 7.926164 46 H 4.890311 7.443434 10.076185 3.965988 6.212971 47 H 6.762500 10.822977 14.448038 8.406527 9.669275 48 H 7.097244 9.893115 12.322245 6.207988 8.342734 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588682 10.913595 13.000301 0.000000 10 C 3.204402 2.955725 4.401673 10.338442 0.000000 11 C 2.479284 4.452842 5.824576 10.008105 1.553577 12 C 3.573777 2.420058 3.593954 10.422410 1.543450 13 C 4.635003 3.282227 4.147042 11.755473 1.526406 14 C 2.980256 5.376712 6.881272 10.009901 2.539114 15 C 1.294938 4.924037 6.454820 8.844519 2.525886 16 C 5.503998 4.073993 4.243751 12.872231 2.558087 17 C 5.433461 3.601760 4.519702 12.109177 2.540344 18 C 1.375662 6.061312 7.812491 6.845122 4.388415 19 C 6.825728 4.960778 4.704356 14.155470 3.846243 20 C 6.768291 4.568894 4.955890 13.453473 3.829487 21 C 6.079087 2.197296 1.320752 12.471257 3.520473 22 C 2.309125 6.451318 7.900423 7.753214 4.739069 23 C 7.344576 5.142714 5.022146 14.393504 4.310438 24 C 2.447950 6.832042 8.743946 5.378830 5.503002 25 C 6.506028 1.320352 1.352012 12.062914 4.057660 26 C 3.733926 7.965315 9.784223 4.820108 6.772925 27 C 2.819334 6.733095 8.828035 4.820966 5.587061 28 C 4.864440 8.861788 10.769306 3.501764 7.875891 29 C 4.200723 7.768315 9.905339 3.502154 6.878362 30 C 5.055084 8.777203 10.828804 2.586319 7.925824 31 C 6.447672 9.929322 12.006402 1.159471 9.245208 32 H 3.318539 4.917750 5.905708 10.904194 2.133013 33 H 3.012056 2.714609 4.196468 9.453216 2.150165 34 H 3.972551 3.295220 3.911232 11.024328 2.194048 35 H 2.725796 5.315889 7.083620 9.203217 2.808861 36 H 4.012508 5.451394 6.766100 10.956120 2.750177 37 H 3.220052 6.383766 7.831210 10.051710 3.485351 38 H 3.786861 2.023475 4.124481 9.705936 1.926969 39 H 5.190632 3.551317 4.893899 11.390043 2.707252 40 H 7.567625 5.763460 5.185388 15.006618 4.704597 41 H 7.498338 5.176994 5.595952 13.842433 4.699245 42 H 6.382260 3.221592 2.148243 13.029403 3.914996 43 H 3.348409 7.280499 8.624430 7.723953 5.746922 44 H 7.236595 2.096538 2.144005 12.309930 4.891407 45 H 4.094353 8.308984 9.962437 5.620154 7.047044 46 H 2.437113 6.042937 8.196192 5.637912 4.827652 47 H 5.827901 9.779904 11.618987 3.482953 8.843864 48 H 4.827374 7.962434 10.164587 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064926 1.389943 3.842439 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369026 2.443129 4.853586 5.815360 20 C 4.711232 4.804661 2.431639 4.632966 6.125347 21 C 4.792985 2.523421 3.431653 5.994499 5.375215 22 C 3.902108 4.471728 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158042 6.496367 24 C 4.918915 5.538028 6.991661 5.288682 3.573656 25 C 5.581912 3.463647 3.998929 6.491367 6.156190 26 C 6.147540 6.640087 8.275354 6.579047 4.716045 27 C 5.191282 5.842348 7.011914 5.292852 4.107537 28 C 7.333627 7.783406 9.376167 7.637267 5.959760 29 C 6.549448 7.112652 8.277423 6.556575 5.489251 30 C 7.510471 7.994352 9.381569 7.631568 6.287114 31 C 8.882117 9.323319 10.679011 8.929405 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846588 1.088539 3.443793 4.167200 2.623856 34 H 2.715526 1.085537 2.893331 4.193909 3.012349 35 H 2.152612 4.158872 3.519309 1.086965 2.718533 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727417 38 H 3.217454 2.426807 2.678847 3.754484 3.735699 39 H 3.715923 3.897552 2.124791 3.557363 4.884526 40 H 5.154607 5.039804 3.415750 5.645334 6.465170 41 H 5.586179 5.717898 3.413973 5.322749 6.973966 42 H 4.943873 2.859310 3.756695 6.230363 5.514560 43 H 4.933716 5.328011 7.129713 5.814388 3.485412 44 H 6.436314 4.443281 4.780871 7.211969 7.010664 45 H 6.334651 6.776633 8.535253 6.906685 4.843737 46 H 4.536223 5.281596 6.177569 4.507747 3.699362 47 H 8.271502 8.665066 10.352898 8.619763 6.853693 48 H 7.009063 7.573957 8.532539 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408837 4.183397 6.832178 4.136882 4.805309 22 C 6.630138 7.218195 1.368531 7.983885 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713648 1.466523 9.229006 9.082049 25 C 4.524883 4.138694 7.343685 5.119426 4.769648 26 C 9.089190 9.062416 2.503048 10.450089 10.429771 27 C 8.086094 7.495279 2.473957 9.374119 8.860146 28 C 10.280441 10.050633 3.768628 11.631393 11.428051 29 C 9.401581 8.657399 3.750135 10.671023 10.009279 30 C 10.425308 9.874091 4.258832 11.736602 11.242200 31 C 11.767859 11.088272 5.685660 13.063116 12.444248 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117596 4.453680 3.625853 5.440116 5.704313 34 H 2.948121 4.201325 4.645751 4.234731 5.203377 35 H 4.561424 3.783860 4.042501 5.577359 4.943077 36 H 3.386634 2.934395 5.317674 4.161627 3.785818 37 H 4.563283 4.567144 4.301568 5.516597 5.516057 38 H 3.950529 2.846104 4.892420 4.996618 4.154605 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350050 4.695224 7.061135 4.014581 5.210181 43 H 7.542373 8.249845 2.210084 8.887731 9.511552 44 H 5.392708 4.652203 8.082077 5.858647 5.164941 45 H 9.207314 9.450303 2.733279 10.574901 10.795521 46 H 7.330127 6.545242 2.659114 8.569880 7.894914 47 H 11.206160 11.074281 4.641329 12.567717 12.451904 48 H 9.742653 8.743327 4.614765 10.953837 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761719 8.799865 0.000000 24 C 7.889520 2.532270 9.736540 0.000000 25 C 2.086653 7.655510 5.204227 8.115845 0.000000 26 C 8.910470 3.019374 11.032943 1.398951 9.210018 27 C 8.126300 3.764533 9.687886 1.398626 8.015496 28 C 9.991259 4.399000 12.128455 2.417414 10.087869 29 C 9.296285 4.943702 10.913595 2.418030 9.005925 30 C 10.170432 5.203059 12.078941 2.792512 9.998644 31 C 11.424610 6.606479 13.343505 4.219359 11.110403 32 H 4.767746 4.222082 4.827323 5.677455 5.908663 33 H 3.239187 3.779424 6.088762 4.654247 3.879715 34 H 2.642705 4.402559 5.188256 5.930562 4.126456 35 H 6.314922 4.844168 5.705691 4.822753 6.493041 36 H 5.973246 5.788577 4.299585 6.342466 6.424444 37 H 6.864148 4.693255 5.910817 5.330206 7.510003 38 H 3.744631 5.589156 5.043350 5.593862 3.222447 39 H 4.669761 7.182498 3.363348 7.317104 4.217485 40 H 4.587816 8.500848 2.156269 9.957270 5.816607 41 H 5.637109 9.353546 2.136792 9.739873 5.278686 42 H 1.077124 6.819326 4.894599 8.231697 3.143079 43 H 7.507771 1.076271 9.767089 2.938355 8.439192 44 H 3.127448 8.503150 5.729775 8.726143 1.077030 45 H 9.005033 2.721331 11.277823 2.156389 9.523240 46 H 7.544294 4.025675 8.785914 2.139168 7.330815 47 H 10.825772 5.057555 13.115263 3.397043 10.980286 48 H 9.665413 5.881907 11.063423 3.397907 9.161385 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491155 8.366734 33 H 5.700712 4.999867 6.808030 6.231136 7.041207 34 H 6.923229 6.443546 8.159217 7.755401 8.531034 35 H 6.172959 4.573603 7.098130 5.754564 6.922983 36 H 7.650976 6.267272 8.691242 7.496010 8.627382 37 H 6.514712 5.462695 7.588441 6.702697 7.674095 38 H 6.891064 5.291609 7.754832 6.369190 7.531041 39 H 8.694444 6.920962 9.574785 7.990975 9.265926 40 H 11.121562 10.208018 12.351332 11.532249 12.544070 41 H 11.112946 9.385136 12.036477 10.454506 11.740945 42 H 9.187491 8.623260 10.347458 9.848544 10.652776 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823172 8.485912 10.599489 9.368224 10.394107 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358953 3.320350 0.000000 34 H 9.900617 2.562845 1.772888 0.000000 35 H 8.158440 3.051447 4.241236 4.684681 0.000000 36 H 9.896337 2.503581 4.718173 4.514447 1.770872 37 H 8.971577 2.478921 4.893476 4.822192 1.768347 38 H 8.703067 4.021760 2.542107 3.481320 3.451792 39 H 10.411928 4.275015 4.487695 4.651914 3.447650 40 H 13.897056 4.515764 6.118435 4.701825 6.460996 41 H 12.878487 5.762692 6.552190 6.205033 5.489076 42 H 11.953110 4.685803 3.631677 2.541024 6.706767 43 H 6.615914 5.155743 4.595145 5.162656 5.902281 44 H 11.418305 6.842989 4.766717 5.174416 7.102117 45 H 4.570566 6.835337 5.862809 6.895535 6.658321 46 H 4.585395 5.543559 4.556069 5.982333 3.686147 47 H 2.667186 8.938090 7.672403 8.974669 8.124947 48 H 2.667297 8.013399 6.747033 8.315312 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791241 0.000000 39 H 3.055463 4.604983 2.384967 0.000000 40 H 4.984567 6.186025 5.968011 4.938623 0.000000 41 H 4.434151 6.199486 4.709912 2.494029 4.285751 42 H 6.207911 6.989127 4.556784 5.337875 4.230120 43 H 6.830526 5.666493 6.564187 8.234040 9.338807 44 H 7.101550 8.264568 3.739658 4.574157 6.584468 45 H 7.985991 6.764685 7.383925 9.193942 11.159250 46 H 5.410243 4.809982 4.430576 5.916689 9.453748 47 H 9.686107 8.518096 8.764775 10.624366 13.251032 48 H 7.716469 7.080946 6.490660 7.973161 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392407 7.465850 0.000000 44 H 5.474068 4.155701 9.290456 0.000000 45 H 11.551909 9.162487 2.247666 10.213678 0.000000 46 H 8.373048 8.100900 4.775003 7.773803 4.281633 47 H 13.082138 11.137071 4.691923 11.499583 2.448973 48 H 10.396483 10.303206 6.323592 9.415007 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653029910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254834960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003620 -0.000002009 2 9 0.000000439 -0.000003464 -0.000000786 3 9 0.000000185 -0.000000136 -0.000000584 4 8 0.000000027 0.000001286 0.000000760 5 7 -0.000000639 -0.000002141 0.000002855 6 7 0.000000287 0.000000140 -0.000001356 7 7 -0.000000088 0.000001122 0.000004854 8 7 0.000000359 -0.000001112 0.000006070 9 7 -0.000000388 0.000005148 0.000000454 10 6 0.000000052 -0.000000302 -0.000000143 11 6 0.000000498 -0.000000522 -0.000001924 12 6 -0.000000167 -0.000001992 0.000001305 13 6 0.000000031 -0.000000336 -0.000000177 14 6 0.000000714 0.000001039 -0.000003192 15 6 0.000000518 -0.000000811 -0.000001810 16 6 0.000000195 -0.000001956 -0.000000555 17 6 -0.000000265 0.000001354 -0.000000063 18 6 0.000000324 -0.000000779 -0.000001491 19 6 0.000000192 -0.000001838 -0.000000790 20 6 -0.000000066 0.000001406 0.000000030 21 6 -0.000001405 -0.000003364 0.000003399 22 6 0.000000496 -0.000002214 -0.000001695 23 6 0.000000115 -0.000000137 -0.000000600 24 6 0.000000216 0.000000536 -0.000000910 25 6 -0.000002739 -0.000002107 0.000003786 26 6 0.000000206 -0.000000072 -0.000001026 27 6 0.000000019 0.000002438 -0.000000528 28 6 0.000000049 0.000001062 -0.000000631 29 6 -0.000000170 0.000003605 -0.000000144 30 6 -0.000000093 0.000002982 -0.000000279 31 6 -0.000000416 0.000004001 0.000000307 32 1 0.000000656 -0.000001860 -0.000002411 33 1 -0.000000270 -0.000001625 0.000001689 34 1 -0.000000025 -0.000003282 0.000000851 35 1 0.000000492 0.000002221 -0.000002639 36 1 0.000000681 0.000001337 -0.000003258 37 1 0.000001000 0.000000731 -0.000004505 38 1 -0.000000537 0.000001376 0.000001990 39 1 -0.000000300 0.000002555 0.000000480 40 1 0.000000415 -0.000003100 -0.000001066 41 1 -0.000000185 0.000002698 0.000000208 42 1 -0.000000436 -0.000004375 0.000003135 43 1 0.000000591 -0.000003371 -0.000001640 44 1 -0.000001418 0.000000412 0.000006351 45 1 0.000000408 -0.000001488 -0.000001332 46 1 -0.000000039 0.000002961 -0.000000513 47 1 0.000000118 0.000000546 -0.000000642 48 1 -0.000000345 0.000005049 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006351 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001209 RMS 0.000000150 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -6.82D-12 DEPred=-5.36D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.40480888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Quartic linear search produced a step of -0.42274. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 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1.86499 -0.00000 -0.00000 0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 0.00000 -0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 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 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.568212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568403 2.601314 2 9 0 -3.556848 -0.948642 1.732515 3 9 0 -6.924154 -0.956247 -1.508473 4 8 0 -0.782454 0.317879 -1.213040 5 7 0 -2.185535 1.986130 0.811784 6 7 0 1.563816 -1.043262 0.235935 7 7 0 -1.977176 2.728122 -0.296778 8 7 0 -3.800016 3.456458 0.806321 9 7 0 8.661256 0.770434 -1.745211 10 6 0 -1.503147 -0.183670 -0.114865 11 6 0 -0.863786 -1.545497 0.272751 12 6 0 -1.377455 0.813519 1.056482 13 6 0 -2.968394 -0.395093 -0.486709 14 6 0 -0.773879 -2.473131 -0.935619 15 6 0 0.492094 -1.363897 0.888216 16 6 0 -3.929421 -0.769898 0.444897 17 6 0 -3.407388 -0.218013 -1.795947 18 6 0 2.656651 -0.934444 1.064377 19 6 0 -5.260751 -0.965017 0.137123 20 6 0 -4.734515 -0.403546 -2.158119 21 6 0 -3.281093 2.423660 1.445408 22 6 0 2.397086 -1.182552 2.384962 23 6 0 -5.637950 -0.774192 -1.180023 24 6 0 3.953447 -0.572927 0.482729 25 6 0 -2.970394 3.596937 -0.251946 26 6 0 5.120815 -0.537418 1.252829 27 6 0 4.031233 -0.254636 -0.876974 28 6 0 6.331916 -0.191573 0.686057 29 6 0 5.237732 0.091868 -1.455190 30 6 0 6.396817 0.125679 -0.674858 31 6 0 7.646049 0.481563 -1.265334 32 1 0 -1.518431 -1.986319 1.025297 33 1 0 -0.334432 1.113635 1.139852 34 1 0 -1.701190 0.378219 1.996748 35 1 0 -0.098831 -2.050035 -1.675075 36 1 0 -1.754760 -2.608266 -1.388256 37 1 0 -0.394623 -3.447267 -0.632338 38 1 0 -1.022488 1.255031 -1.303274 39 1 0 -2.679132 0.066391 -2.540509 40 1 0 -5.972095 -1.251231 0.896098 41 1 0 -5.068041 -0.265300 -3.175546 42 1 0 -3.649228 1.970898 2.350770 43 1 0 3.071657 -1.160771 3.223316 44 1 0 -3.091775 4.355837 -1.006486 45 1 0 5.088288 -0.786958 2.303810 46 1 0 3.129385 -0.282481 -1.469859 47 1 0 7.228784 -0.167859 1.287707 48 1 0 5.289329 0.337100 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431882 0.000000 3 F 8.722112 4.673629 0.000000 4 O 4.520988 4.240003 6.279423 0.000000 5 N 4.941959 3.367659 6.041166 2.975165 0.000000 6 N 2.557707 5.335719 8.665804 3.075259 4.854529 7 N 5.853825 4.486869 6.286125 2.841860 1.350139 8 N 7.008922 4.507979 5.881367 4.799393 2.183677 9 N 9.329282 12.819199 15.682553 9.469513 11.210219 10 C 3.787822 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120854 6.344134 2.384609 3.809195 12 C 3.544472 2.883052 6.362149 2.398002 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822972 14 C 3.954021 4.145832 6.360423 2.804777 4.993115 15 C 1.743646 4.156827 7.804552 2.977939 4.289314 16 C 5.209074 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606411 3.604895 2.741758 3.626490 18 C 2.533757 6.249334 9.920274 4.310729 5.660416 19 C 6.519267 2.334272 2.339866 4.850144 4.315250 20 C 7.350515 4.101348 2.349901 4.127035 4.585649 21 C 5.786112 3.395717 5.781097 4.212464 1.339089 22 C 1.710648 5.994141 10.104234 5.030545 5.789287 23 C 7.461002 3.583894 1.339904 4.976902 4.848283 24 C 3.971890 7.622837 11.064990 5.108613 6.659140 25 C 6.973033 4.994427 6.159753 4.057462 2.083800 26 C 4.693867 8.700634 12.364525 6.454505 7.742452 27 C 4.962486 8.054195 10.995979 4.859249 6.820641 28 C 6.064791 9.972757 13.458234 7.381082 8.792335 29 C 6.276921 9.412160 12.207081 6.029292 7.989511 30 C 6.749111 10.296847 13.390808 7.201980 8.906635 31 C 8.172086 11.684925 14.642992 8.430255 10.160619 32 H 2.789248 2.394176 6.058290 3.295625 4.033729 33 H 3.239377 3.871459 7.397464 2.523896 2.072549 34 H 3.183841 2.296486 6.430142 3.339229 2.055263 35 H 4.385304 4.978214 6.914417 2.507556 5.179713 36 H 4.821297 3.967503 5.428282 3.088430 5.112163 37 H 3.909542 4.672828 7.043264 3.829355 5.900394 38 H 5.132278 4.527159 6.305673 0.971603 2.522033 39 H 6.390071 4.478773 4.486769 2.328692 3.894471 40 H 6.937052 2.573825 2.602958 5.817469 4.982535 41 H 8.298029 5.180707 2.588763 4.749504 5.410784 42 H 5.647598 2.985714 5.846971 4.863291 2.123937 43 H 2.442976 6.797394 11.061098 6.059854 6.584568 44 H 7.926588 5.987981 6.569426 4.656257 3.121360 45 H 4.423413 8.665501 12.604004 6.932137 7.926201 46 H 4.890310 7.443432 10.076164 3.965965 6.212959 47 H 6.762500 10.823000 14.448038 8.406522 9.669310 48 H 7.097243 9.893116 12.322222 6.207971 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200553 0.000000 8 N 7.024494 2.251677 0.000000 9 N 7.588682 10.913603 13.000321 0.000000 10 C 3.204406 2.955728 4.401673 10.338444 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573795 2.420058 3.593955 10.422430 1.543450 13 C 4.635004 3.282234 4.147043 11.755468 1.526406 14 C 2.980248 5.376716 6.881271 10.009891 2.539114 15 C 1.294938 4.924035 6.454823 8.844519 2.525884 16 C 5.504003 4.074002 4.243756 12.872232 2.558086 17 C 5.433457 3.601767 4.519700 12.109161 2.540345 18 C 1.375662 6.061310 7.812500 6.845121 4.388415 19 C 6.825730 4.960787 4.704361 14.155467 3.846244 20 C 6.768287 4.568901 4.955888 13.453453 3.829487 21 C 6.079105 2.197296 1.320751 12.471283 3.520471 22 C 2.309125 6.451299 7.900417 7.753213 4.739063 23 C 7.344574 5.142723 5.022148 14.393492 4.310438 24 C 2.447950 6.832045 8.743960 5.378830 5.503004 25 C 6.506038 1.320352 1.352013 12.062928 4.057658 26 C 3.733925 7.965332 9.784255 4.820108 6.772931 27 C 2.819335 6.733087 8.828033 4.820966 5.587057 28 C 4.864438 8.861805 10.769338 3.501763 7.875896 29 C 4.200724 7.768310 9.905341 3.502154 6.878360 30 C 5.055084 8.777210 10.828822 2.586319 7.925826 31 C 6.447671 9.929329 12.006422 1.159471 9.245209 32 H 3.318538 4.917752 5.905710 10.904193 2.133014 33 H 3.012078 2.714606 4.196467 9.453242 2.150165 34 H 3.972573 3.295220 3.911233 11.024353 2.194049 35 H 2.725793 5.315888 7.083613 9.203211 2.808857 36 H 4.012503 5.451406 6.766100 10.956113 2.750181 37 H 3.220034 6.383769 7.831211 10.051689 3.485351 38 H 3.786857 2.023477 4.124480 9.705928 1.926969 39 H 5.190624 3.551322 4.893895 11.390021 2.707253 40 H 7.567630 5.763470 5.185395 15.006619 4.704597 41 H 7.498331 5.177001 5.595949 13.842406 4.699245 42 H 6.382281 3.221592 2.148243 13.029435 3.914995 43 H 3.348409 7.280471 8.624416 7.723952 5.746913 44 H 7.236602 2.096538 2.144005 12.309937 4.891406 45 H 4.094351 8.309009 9.962480 5.620155 7.047053 46 H 2.437115 6.042914 8.196174 5.637911 4.827641 47 H 5.827900 9.779928 11.619029 3.482953 8.843872 48 H 4.827375 7.962420 10.164579 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055431 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166908 3.064928 1.389943 3.842431 4.483209 17 C 3.537180 3.649800 1.392184 3.572268 4.870702 18 C 3.659717 4.396526 5.859854 4.258647 2.213768 19 C 4.437190 4.369027 2.443129 4.853577 5.815365 20 C 4.711234 4.804661 2.431639 4.632961 6.125347 21 C 4.792986 2.523422 3.431651 5.994496 5.375220 22 C 3.902108 4.471724 6.136363 4.769368 2.429430 23 C 5.049566 5.067012 2.784050 5.158035 6.496369 24 C 4.918913 5.538044 6.991660 5.288675 3.573655 25 C 5.581911 3.463647 3.998927 6.491364 6.156188 26 C 6.147538 6.640113 8.275358 6.579035 4.716044 27 C 5.191281 5.842355 7.011905 5.292850 4.107537 28 C 7.333625 7.783432 9.376170 7.637254 5.959759 29 C 6.549447 7.112662 8.277414 6.556571 5.489251 30 C 7.510469 7.994371 9.381566 7.631559 6.287113 31 C 8.882115 9.323339 10.679006 8.929396 7.695620 32 H 1.090509 2.803559 2.630695 2.153261 2.109126 33 H 2.846588 1.088539 3.443794 4.167203 2.623857 34 H 2.715529 1.085537 2.893333 4.193910 3.012359 35 H 2.152612 4.158873 3.519295 1.086965 2.718536 36 H 2.163852 4.222288 2.680266 1.088701 3.432074 37 H 2.157783 4.687470 3.995156 1.088465 2.727414 38 H 3.217452 2.426805 2.678850 3.754486 3.735688 39 H 3.715925 3.897552 2.124791 3.557363 4.884522 40 H 5.154608 5.039805 3.415750 5.645324 6.465176 41 H 5.586182 5.717897 3.413973 5.322746 6.973965 42 H 4.943874 2.859311 3.756692 6.230360 5.514569 43 H 4.933717 5.328000 7.129710 5.814394 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010661 45 H 6.334648 6.776665 8.535261 6.906669 4.843735 46 H 4.536222 5.281593 6.177554 4.507752 3.699362 47 H 8.271499 8.665097 10.352904 8.619748 6.853691 48 H 7.009062 7.573962 8.532526 6.864857 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617188 6.742944 0.000000 19 C 1.380302 2.780238 7.971573 0.000000 20 C 2.749197 1.388113 8.080573 2.420807 0.000000 21 C 3.408837 4.183392 6.832192 4.136881 4.805304 22 C 6.630145 7.218189 1.368531 7.983894 8.491535 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885419 7.713639 1.466523 9.229009 9.082040 25 C 4.524884 4.138688 7.343687 5.119426 4.769642 26 C 9.089201 9.062412 2.503048 10.450098 10.429766 27 C 8.086091 7.495261 2.473957 9.374113 8.860127 28 C 10.280450 10.050626 3.768628 11.631400 11.428043 29 C 9.401578 8.657381 3.750135 10.671017 10.009258 30 C 10.425311 9.874078 4.258832 11.736602 11.242184 31 C 11.767861 11.088257 5.685660 13.063114 12.444230 32 H 2.762140 3.828118 4.305726 3.979557 4.794007 33 H 4.117597 4.453679 3.625865 5.440117 5.704313 34 H 2.948123 4.201326 4.645769 4.234733 5.203377 35 H 4.561409 3.783843 4.042502 5.577342 4.943058 36 H 3.386620 2.934400 5.317672 4.161612 3.785818 37 H 4.563281 4.567146 4.301557 5.516596 5.516059 38 H 3.950532 2.846109 4.892406 4.996622 4.154610 39 H 3.342941 1.079637 6.516706 3.859828 2.142817 40 H 2.146574 3.859063 8.636199 1.078875 3.402707 41 H 3.828667 2.159468 8.837170 3.391242 1.079588 42 H 3.350049 4.695218 7.061156 4.014578 5.210174 43 H 7.542380 8.249838 2.210084 8.887740 9.511549 44 H 5.392711 4.652200 8.082076 5.858650 5.164938 45 H 9.207331 9.450303 2.733278 10.574916 10.795522 46 H 7.330117 6.545219 2.659114 8.569867 7.894890 47 H 11.206173 11.074276 4.641328 12.567728 12.451899 48 H 9.742645 8.743303 4.614765 10.953824 10.057191 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761715 8.799868 0.000000 24 C 7.889541 2.532270 9.736537 0.000000 25 C 2.086654 7.655497 5.204224 8.115853 0.000000 26 C 8.910507 3.019375 11.032945 1.398951 9.210043 27 C 8.126306 3.764531 9.687873 1.398626 8.015488 28 C 9.991296 4.399001 12.128454 2.417414 10.087894 29 C 9.296295 4.943701 10.913580 2.418030 9.005921 30 C 10.170457 5.203059 12.078932 2.792511 9.998656 31 C 11.424636 6.606478 13.343494 4.219359 11.110417 32 H 4.767745 4.222085 4.827332 5.677455 5.908663 33 H 3.239189 3.779412 6.088762 4.654267 3.879715 34 H 2.642707 4.402565 5.188257 5.930586 4.126457 35 H 6.314916 4.844175 5.705672 4.822750 6.493031 36 H 5.973242 5.788580 4.299576 6.342461 6.424445 37 H 6.864148 4.693259 5.910818 5.330189 7.510000 38 H 3.744629 5.589130 5.043355 5.593851 3.222444 39 H 4.669755 7.182486 3.363348 7.317089 4.217476 40 H 4.587817 8.500860 2.156270 9.957276 5.816609 41 H 5.637102 9.353541 2.136792 9.739859 5.278678 42 H 1.077124 6.819335 4.894593 8.231724 3.143079 43 H 7.507765 1.076271 9.767093 2.938355 8.439171 44 H 3.127448 8.503132 5.729775 8.726146 1.077030 45 H 9.005080 2.721333 11.277830 2.156388 9.523275 46 H 7.544284 4.025672 8.785895 2.139168 7.330791 47 H 10.825819 5.057556 13.115265 3.397043 10.980320 48 H 9.665413 5.881905 11.063402 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116873 8.060033 7.491155 8.366732 33 H 5.700742 4.999879 6.808061 6.231152 7.041232 34 H 6.923262 6.443560 8.159250 7.755418 8.531059 35 H 6.172952 4.573604 7.098122 5.754563 6.922977 36 H 7.650965 6.267272 8.691232 7.496008 8.627375 37 H 6.514686 5.462687 7.588415 6.702685 7.674075 38 H 6.891060 5.291590 7.754828 6.369174 7.531031 39 H 8.694433 6.920940 9.574772 7.990951 9.265906 40 H 11.121576 10.208015 12.351343 11.532246 12.544074 41 H 11.112936 9.385113 12.036463 10.454480 11.740924 42 H 9.187534 8.623272 10.347501 9.848560 10.652806 43 H 2.910402 4.307464 4.243385 5.305601 5.282746 44 H 9.823191 8.485899 10.599509 9.368215 10.394113 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358978 3.320345 0.000000 34 H 9.900643 2.562842 1.772888 0.000000 35 H 8.158434 3.051447 4.241242 4.684683 0.000000 36 H 9.896331 2.503578 4.718178 4.514444 1.770872 37 H 8.971555 2.478924 4.893476 4.822194 1.768347 38 H 8.703058 4.021760 2.542101 3.481319 3.451788 39 H 10.411907 4.275023 4.487694 4.651915 3.447635 40 H 13.897058 4.515770 6.118436 4.701827 6.460979 41 H 12.878463 5.762701 6.552189 6.205033 5.489057 42 H 11.953142 4.685803 3.631679 2.541026 6.706762 43 H 6.615913 5.155747 4.595126 5.162657 5.902290 44 H 11.418313 6.842989 4.766716 5.174416 7.102107 45 H 4.570566 6.835335 5.862844 6.895574 6.658311 46 H 4.585395 5.543560 4.556069 5.982336 3.686155 47 H 2.667185 8.938088 7.672439 8.974707 8.124937 48 H 2.667297 8.013399 6.747043 8.315323 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.933002 4.791240 0.000000 39 H 3.055477 4.604986 2.384971 0.000000 40 H 4.984549 6.186023 5.968015 4.938624 0.000000 41 H 4.434154 6.199489 4.709917 2.494029 4.285751 42 H 6.207903 6.989127 4.556782 5.337869 4.230118 43 H 6.830530 5.666501 6.564156 8.234026 9.338822 44 H 7.101555 8.264566 3.739656 4.574150 6.584473 45 H 7.985977 6.764653 7.383926 9.193936 11.159270 46 H 5.410250 4.809984 4.430547 5.916660 9.453739 47 H 9.686094 8.518065 8.764775 10.624354 13.251048 48 H 7.716471 7.080939 6.490639 7.973132 11.870862 41 42 43 44 45 41 H 0.000000 42 H 6.128115 0.000000 43 H 10.392401 7.465854 0.000000 44 H 5.474063 4.155701 9.290430 0.000000 45 H 11.551905 9.162541 2.247672 10.213708 0.000000 46 H 8.373020 8.100896 4.775000 7.773773 4.281633 47 H 13.082126 11.137124 4.691925 11.499612 2.448973 48 H 10.396450 10.303212 6.323589 9.414986 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652539722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254344707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1267 573. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003297 -0.000002204 2 9 0.000000365 -0.000003449 -0.000001023 3 9 0.000000096 -0.000000157 -0.000000609 4 8 -0.000000244 0.000001428 0.000000604 5 7 -0.000000671 -0.000001799 0.000002942 6 7 0.000000340 0.000000379 -0.000001466 7 7 -0.000001007 -0.000000540 0.000004012 8 7 -0.000001233 -0.000002322 0.000004981 9 7 -0.000000476 0.000005092 0.000000516 10 6 0.000000062 -0.000000378 -0.000000023 11 6 0.000000427 -0.000000500 -0.000001890 12 6 -0.000000230 -0.000001675 0.000001371 13 6 -0.000000062 -0.000000299 -0.000000134 14 6 0.000000686 0.000000927 -0.000003161 15 6 0.000000425 -0.000001152 -0.000001600 16 6 0.000000216 -0.000001868 -0.000000506 17 6 0.000000064 0.000001326 0.000000285 18 6 0.000000267 -0.000000596 -0.000001314 19 6 0.000000461 -0.000001815 -0.000000714 20 6 -0.000000204 0.000001400 -0.000000090 21 6 -0.000000321 -0.000003073 0.000003768 22 6 0.000000578 -0.000002606 -0.000001570 23 6 0.000000146 -0.000000166 -0.000000457 24 6 0.000000219 0.000000603 -0.000000983 25 6 -0.000001115 -0.000000357 0.000005363 26 6 0.000000263 -0.000000027 -0.000000979 27 6 -0.000000002 0.000002371 -0.000000570 28 6 0.000000066 0.000001071 -0.000000646 29 6 -0.000000182 0.000003608 -0.000000143 30 6 -0.000000155 0.000002932 -0.000000161 31 6 -0.000000172 0.000004111 0.000000137 32 1 0.000000665 -0.000001880 -0.000002416 33 1 -0.000000298 -0.000001679 0.000001747 34 1 -0.000000009 -0.000003278 0.000000728 35 1 0.000000497 0.000002235 -0.000002635 36 1 0.000000695 0.000001351 -0.000003270 37 1 0.000000982 0.000000724 -0.000004506 38 1 -0.000000544 0.000001429 0.000001871 39 1 -0.000000248 0.000002606 0.000000411 40 1 0.000000423 -0.000003099 -0.000001108 41 1 -0.000000190 0.000002708 0.000000153 42 1 -0.000000478 -0.000004328 0.000003075 43 1 0.000000600 -0.000003412 -0.000001707 44 1 -0.000001489 0.000000411 0.000006251 45 1 0.000000395 -0.000001518 -0.000001327 46 1 -0.000000075 0.000002972 -0.000000501 47 1 0.000000124 0.000000529 -0.000000672 48 1 -0.000000336 0.000005057 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001869 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 0.000000041 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.68D-11 DEPred=-2.57D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.14329518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13731 0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88622 -0.00000 0.00000 -0.00001 -0.00001 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00001 -0.00001 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00001 -0.00001 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 0.00000 0.00000 0.00001 0.00001 1.06292 D12 3.13054 0.00000 0.00000 0.00001 0.00001 3.13055 D13 1.96933 0.00000 0.00000 0.00002 0.00002 1.96935 D14 -2.23858 0.00000 0.00000 0.00002 0.00002 -2.23856 D15 -0.17095 0.00000 0.00000 0.00002 0.00002 -0.17093 D16 -0.02112 0.00000 0.00000 0.00000 0.00000 -0.02112 D17 3.12655 -0.00000 0.00000 -0.00000 -0.00000 3.12654 D18 -3.01571 0.00000 0.00000 -0.00000 -0.00000 -3.01571 D19 0.13196 -0.00000 0.00000 -0.00001 -0.00001 0.13195 D20 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00450 D21 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D22 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D23 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D24 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D25 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D26 0.01724 -0.00000 0.00000 -0.00000 -0.00000 0.01724 D27 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 -0.92198 0.00000 0.00000 0.00001 0.00001 -0.92197 D31 1.23181 0.00000 0.00000 0.00002 0.00002 1.23183 D32 -3.00172 0.00000 0.00000 0.00001 0.00001 -3.00171 D33 -2.98317 0.00000 0.00000 0.00001 0.00001 -2.98316 D34 -0.82938 0.00000 0.00000 0.00001 0.00001 -0.82937 D35 1.22027 0.00000 0.00000 0.00001 0.00001 1.22028 D36 1.17287 0.00000 0.00000 0.00001 0.00001 1.17289 D37 -2.95652 0.00000 0.00000 0.00002 0.00002 -2.95651 D38 -0.90687 0.00000 0.00000 0.00001 0.00001 -0.90685 D39 1.28825 -0.00000 0.00000 -0.00000 -0.00000 1.28825 D40 -0.79394 -0.00000 0.00000 -0.00000 -0.00000 -0.79394 D41 -2.89792 -0.00000 0.00000 -0.00000 -0.00000 -2.89792 D42 -2.94932 -0.00000 0.00000 0.00000 0.00000 -2.94932 D43 1.25168 -0.00000 0.00000 -0.00000 -0.00000 1.25168 D44 -0.85231 0.00000 0.00000 0.00000 0.00000 -0.85231 D45 -0.83368 -0.00000 0.00000 -0.00000 -0.00000 -0.83368 D46 -2.91586 -0.00000 0.00000 -0.00000 -0.00000 -2.91587 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03885 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20554 0.00000 0.00000 0.00001 0.00001 2.20555 D54 1.12684 0.00000 0.00000 0.00001 0.00001 1.12685 D55 -0.97236 0.00000 0.00000 0.00001 0.00001 -0.97235 D56 -3.06686 0.00000 0.00000 0.00001 0.00001 -3.06685 D57 -1.04100 -0.00000 0.00000 0.00001 0.00001 -1.04099 D58 -3.14020 -0.00000 0.00000 0.00001 0.00001 -3.14019 D59 1.04849 -0.00000 0.00000 0.00001 0.00001 1.04850 D60 -3.11264 0.00000 0.00000 0.00001 0.00001 -3.11263 D61 1.07134 0.00000 0.00000 0.00001 0.00001 1.07135 D62 -1.02315 0.00000 0.00000 0.00001 0.00001 -1.02314 D63 1.84639 0.00000 0.00000 0.00002 0.00002 1.84641 D64 -1.28854 0.00000 0.00000 0.00002 0.00002 -1.28851 D65 -2.27436 0.00000 0.00000 0.00003 0.00003 -2.27433 D66 0.87390 0.00000 0.00000 0.00003 0.00003 0.87393 D67 -0.18491 0.00000 0.00000 0.00002 0.00002 -0.18489 D68 2.96335 0.00000 0.00000 0.00002 0.00002 2.96337 D69 0.00583 0.00000 0.00000 -0.00000 -0.00000 0.00583 D70 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D71 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D74 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D75 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D77 3.13593 0.00000 0.00000 0.00000 0.00000 3.13593 D78 -0.00273 -0.00000 0.00000 0.00000 0.00000 -0.00273 D79 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D80 -3.13608 0.00000 0.00000 0.00000 0.00000 -3.13608 D81 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D82 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06196 -0.00000 0.00000 -0.00005 -0.00005 -3.06201 D90 0.07941 -0.00000 0.00000 -0.00005 -0.00005 0.07935 D91 0.08236 -0.00000 0.00000 -0.00006 -0.00006 0.08230 D92 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00846 -0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.291080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568467 2.601289 2 9 0 -3.556832 -0.948626 1.732523 3 9 0 -6.924175 -0.956226 -1.508426 4 8 0 -0.782464 0.317862 -1.213069 5 7 0 -2.185508 1.986127 0.811769 6 7 0 1.563809 -1.043262 0.235924 7 7 0 -1.977166 2.728110 -0.296803 8 7 0 -3.799971 3.456475 0.806334 9 7 0 8.661251 0.770487 -1.745171 10 6 0 -1.503146 -0.183679 -0.114884 11 6 0 -0.863791 -1.545509 0.272729 12 6 0 -1.377433 0.813512 1.056460 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773887 -2.473141 -0.935643 15 6 0 0.492089 -1.363918 0.888197 16 6 0 -3.929419 -0.769886 0.444910 17 6 0 -3.407407 -0.218020 -1.795944 18 6 0 2.656643 -0.934461 1.064370 19 6 0 -5.260753 -0.964997 0.137151 20 6 0 -4.734539 -0.403546 -2.158100 21 6 0 -3.281045 2.423676 1.445416 22 6 0 2.397079 -1.182605 2.384948 23 6 0 -5.637966 -0.774178 -1.179993 24 6 0 3.953439 -0.572927 0.482732 25 6 0 -2.970371 3.596938 -0.251952 26 6 0 5.120796 -0.537372 1.252848 27 6 0 4.031239 -0.254666 -0.876978 28 6 0 6.331897 -0.191514 0.686086 29 6 0 5.237738 0.091851 -1.455183 30 6 0 6.396812 0.125706 -0.674836 31 6 0 7.646044 0.481604 -1.265302 32 1 0 -1.518439 -1.986330 1.025273 33 1 0 -0.334407 1.113619 1.139818 34 1 0 -1.701161 0.378215 1.996729 35 1 0 -0.098829 -2.050052 -1.675093 36 1 0 -1.754767 -2.608262 -1.388287 37 1 0 -0.394647 -3.447284 -0.632361 38 1 0 -1.022497 1.255014 -1.303306 39 1 0 -2.679157 0.066374 -2.540516 40 1 0 -5.972092 -1.251201 0.896135 41 1 0 -5.068075 -0.265305 -3.175526 42 1 0 -3.649165 1.970923 2.350789 43 1 0 3.071650 -1.160848 3.223303 44 1 0 -3.091760 4.355835 -1.006494 45 1 0 5.088259 -0.786883 2.303836 46 1 0 3.129400 -0.282545 -1.469875 47 1 0 7.228755 -0.167764 1.287749 48 1 0 5.289346 0.337059 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722098 4.673628 0.000000 4 O 4.521012 4.240003 6.279422 0.000000 5 N 4.941980 3.367655 6.041168 2.975166 0.000000 6 N 2.557707 5.335704 8.665806 3.075262 4.854500 7 N 5.853855 4.486858 6.286117 2.841857 1.350139 8 N 7.008938 4.507978 5.881386 4.799400 2.183677 9 N 9.329282 12.819176 15.682573 9.469517 11.210170 10 C 3.787834 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344132 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145846 6.360436 2.804770 4.993115 15 C 1.743645 4.156815 7.804548 2.977950 4.289308 16 C 5.209063 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626495 18 C 2.533756 6.249312 9.920273 4.310742 5.660394 19 C 6.519252 2.334272 2.339866 4.850144 4.315249 20 C 7.350511 4.101348 2.349901 4.127034 4.585654 21 C 5.786123 3.395719 5.781117 4.212470 1.339089 22 C 1.710648 5.994119 10.104226 5.030569 5.789288 23 C 7.460990 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622815 11.064995 5.108623 6.659106 25 C 6.973059 4.994421 6.159756 4.057465 2.083801 26 C 4.693865 8.700600 12.364521 6.454506 7.742394 27 C 4.962488 8.054185 10.995999 4.859268 6.820627 28 C 6.064790 9.972724 13.458235 7.381083 8.792275 29 C 6.276922 9.412148 12.207105 6.029306 7.989489 30 C 6.749111 10.296825 13.390822 7.201987 8.906591 31 C 8.172086 11.684903 14.643010 8.430260 10.160572 32 H 2.789241 2.394177 6.058278 3.295624 4.033731 33 H 3.239410 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978230 6.914446 2.507556 5.179715 36 H 4.821289 3.967529 5.428299 3.088410 5.112162 37 H 3.909523 4.672835 7.043265 3.829353 5.900394 38 H 5.132310 4.527156 6.305669 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937032 2.573825 2.602957 5.817468 4.982533 41 H 8.298026 5.180707 2.588764 4.749503 5.410791 42 H 5.647599 2.985724 5.847002 4.863299 2.123937 43 H 2.442976 6.797370 11.061087 6.059883 6.584578 44 H 7.926618 5.987973 6.569424 4.656259 3.121360 45 H 4.423411 8.665458 12.603991 6.932133 7.926130 46 H 4.890313 7.443435 10.076195 3.965995 6.212972 47 H 6.762498 10.822960 14.448034 8.406519 9.669237 48 H 7.097245 9.893113 12.322256 6.207990 8.342724 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913568 13.000261 0.000000 10 C 3.204398 2.955724 4.401679 10.338435 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553576 12 C 3.573765 2.420059 3.593955 10.422388 1.543451 13 C 4.635001 3.282226 4.147054 11.755470 1.526407 14 C 2.980260 5.376710 6.881281 10.009910 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503995 4.073992 4.243762 12.872225 2.558087 17 C 5.433461 3.601762 4.519720 12.109180 2.540344 18 C 1.375662 6.061303 7.812475 6.845122 4.388412 19 C 6.825726 4.960776 4.704371 14.155467 3.846244 20 C 6.768292 4.568896 4.955911 13.453478 3.829488 21 C 6.079074 2.197296 1.320752 12.471220 3.520478 22 C 2.309125 6.451317 7.900413 7.753213 4.739068 23 C 7.344576 5.142714 5.022166 14.393507 4.310439 24 C 2.447950 6.832027 8.743922 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062884 4.057660 26 C 3.733927 7.965290 9.784185 4.820108 6.772916 27 C 2.819334 6.733089 8.828022 4.820966 5.587060 28 C 4.864440 8.861760 10.769264 3.501764 7.875882 29 C 4.200724 7.768304 9.905319 3.502154 6.878360 30 C 5.055085 8.777181 10.828771 2.586319 7.925818 31 C 6.447673 9.929298 12.006366 1.159471 9.245201 32 H 3.318539 4.917750 5.905714 10.904196 2.133013 33 H 3.012039 2.714612 4.196466 9.453188 2.150165 34 H 3.972538 3.295220 3.911231 11.024304 2.194048 35 H 2.725799 5.315888 7.083627 9.203226 2.808862 36 H 4.012510 5.451391 6.766111 10.956129 2.750176 37 H 3.220061 6.383765 7.831218 10.051728 3.485350 38 H 3.786856 2.023476 4.124485 9.705925 1.926968 39 H 5.190633 3.551321 4.893917 11.390048 2.707253 40 H 7.567623 5.763458 5.185402 15.006614 4.704598 41 H 7.498340 5.176997 5.595976 13.842441 4.699245 42 H 6.382246 3.221592 2.148243 13.029362 3.915004 43 H 3.348409 7.280500 8.624419 7.723952 5.746922 44 H 7.236586 2.096538 2.144005 12.309900 4.891406 45 H 4.094354 8.308954 9.962391 5.620154 7.047034 46 H 2.437113 6.042943 8.196194 5.637911 4.827656 47 H 5.827902 9.779871 11.618936 3.482954 8.843853 48 H 4.827375 7.962428 10.164575 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842445 4.483203 17 C 3.537176 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396503 5.859852 4.258653 2.213768 19 C 4.437189 4.369027 2.443129 4.853592 5.815358 20 C 4.711231 4.804663 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431664 5.994506 5.375211 22 C 3.902108 4.471723 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158047 6.496366 24 C 4.918915 5.538012 6.991659 5.288688 3.573656 25 C 5.581911 3.463648 3.998929 6.491367 6.156189 26 C 6.147540 6.640063 8.275348 6.579056 4.716045 27 C 5.191283 5.842338 7.011916 5.292855 4.107538 28 C 7.333628 7.783381 9.376161 7.637277 5.959760 29 C 6.549450 7.112639 8.277424 6.556580 5.489252 30 C 7.510472 7.994332 9.381567 7.631576 6.287114 31 C 8.882118 9.323298 10.679008 8.929414 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519314 1.086965 2.718532 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426808 2.678847 3.754480 3.735700 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154608 5.039805 3.415750 5.645341 6.465168 41 H 5.586178 5.717900 3.413973 5.322750 6.973966 42 H 4.943879 2.859310 3.756711 6.230375 5.514555 43 H 4.933716 5.328006 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780870 7.211968 7.010663 45 H 6.334652 6.776606 8.535244 6.906696 4.843737 46 H 4.536224 5.281596 6.177576 4.507746 3.699363 47 H 8.271503 8.665038 10.352890 8.619775 6.853693 48 H 7.009064 7.573949 8.532543 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408848 4.183412 6.832160 4.136896 4.805327 22 C 6.630133 7.218195 1.368531 7.983880 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713649 1.466523 9.229002 9.082051 25 C 4.524881 4.138697 7.343675 5.119424 4.769651 26 C 9.089181 9.062414 2.503048 10.450081 10.429770 27 C 8.086094 7.495285 2.473957 9.374121 8.860153 28 C 10.280432 10.050633 3.768628 11.631386 11.428052 29 C 9.401581 8.657406 3.750136 10.671025 10.009287 30 C 10.425304 9.874094 4.258832 11.736600 11.242204 31 C 11.767855 11.088275 5.685661 13.063114 12.444253 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117596 4.453682 3.625838 5.440117 5.704316 34 H 2.948121 4.201326 4.645737 4.234731 5.203378 35 H 4.561431 3.783865 4.042503 5.577368 4.943084 36 H 3.386642 2.934393 5.317676 4.161636 3.785819 37 H 4.563286 4.567143 4.301575 5.516601 5.516057 38 H 3.950529 2.846105 4.892418 4.996617 4.154606 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350068 4.695243 7.061115 4.014603 5.210204 43 H 7.542367 8.249845 2.210084 8.887724 9.511551 44 H 5.392705 4.652205 8.082070 5.858644 5.164943 45 H 9.207302 9.450298 2.733279 10.574890 10.795517 46 H 7.330132 6.545253 2.659115 8.569886 7.894925 47 H 11.206149 11.074278 4.641329 12.567708 12.451903 48 H 9.742656 8.743336 4.614766 10.953842 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791839 0.000000 23 C 4.761735 8.799862 0.000000 24 C 7.889496 2.532270 9.736540 0.000000 25 C 2.086654 7.655508 5.204227 8.115829 0.000000 26 C 8.910433 3.019372 11.032939 1.398951 9.209990 27 C 8.126286 3.764533 9.687891 1.398626 8.015488 28 C 9.991219 4.398999 12.128453 2.417414 10.087838 29 C 9.296266 4.943703 10.913601 2.418030 9.005912 30 C 10.170400 5.203059 12.078943 2.792512 9.998619 31 C 11.424575 6.606479 13.343508 4.219359 11.110376 32 H 4.767752 4.222081 4.827320 5.677456 5.908663 33 H 3.239184 3.779419 6.088763 4.654226 3.879717 34 H 2.642705 4.402550 5.188257 5.930545 4.126456 35 H 6.314928 4.844167 5.705700 4.822757 6.493041 36 H 5.973257 5.788577 4.299591 6.342470 6.424442 37 H 6.864155 4.693257 5.910820 5.330217 7.510002 38 H 3.744634 5.589159 5.043350 5.593857 3.222448 39 H 4.669775 7.182501 3.363347 7.317108 4.217489 40 H 4.587828 8.500840 2.156269 9.957265 5.816605 41 H 5.637127 9.353546 2.136792 9.739877 5.278690 42 H 1.077124 6.819309 4.894623 8.231670 3.143079 43 H 7.507758 1.076271 9.767085 2.938355 8.439191 44 H 3.127449 8.503150 5.729773 8.726129 1.077030 45 H 9.004989 2.721328 11.277816 2.156389 9.523206 46 H 7.544293 4.025676 8.785923 2.139168 7.330821 47 H 10.825725 5.057553 13.115258 3.397043 10.980247 48 H 9.665400 5.881907 11.063432 3.397907 9.161379 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491157 8.366735 33 H 5.700682 4.999853 6.807999 6.231119 7.041182 34 H 6.923204 6.443535 8.159191 7.755387 8.531013 35 H 6.172967 4.573605 7.098139 5.754569 6.922990 36 H 7.650983 6.267274 8.691251 7.496014 8.627389 37 H 6.514730 5.462702 7.588460 6.702706 7.674110 38 H 6.891053 5.291610 7.754820 6.369188 7.531032 39 H 8.694445 6.920971 9.574788 7.990984 9.265932 40 H 11.121553 10.208018 12.351324 11.532249 12.544066 41 H 11.112947 9.385145 12.036480 10.454517 11.740953 42 H 9.187449 8.623244 10.347414 9.848522 10.652740 43 H 2.910397 4.307467 4.243381 5.305603 5.282746 44 H 9.823145 8.485907 10.599459 9.368214 10.394084 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358926 3.320352 0.000000 34 H 9.900595 2.562848 1.772888 0.000000 35 H 8.158448 3.051447 4.241230 4.684680 0.000000 36 H 9.896346 2.503582 4.718170 4.514450 1.770872 37 H 8.971593 2.478920 4.893473 4.822192 1.768348 38 H 8.703058 4.021760 2.542108 3.481321 3.451789 39 H 10.411934 4.275011 4.487698 4.651916 3.447652 40 H 13.897052 4.515763 6.118435 4.701825 6.461005 41 H 12.878496 5.762687 6.552193 6.205034 5.489082 42 H 11.953072 4.685813 3.631672 2.541023 6.706776 43 H 6.615913 5.155742 4.595143 5.162647 5.902280 44 H 11.418279 6.842988 4.766720 5.174416 7.102116 45 H 4.570566 6.835339 5.862777 6.895505 6.658330 46 H 4.585395 5.543560 4.556065 5.982330 3.686145 47 H 2.667186 8.938091 7.672369 8.974639 8.124958 48 H 2.667297 8.013400 6.747020 8.315302 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791238 0.000000 39 H 3.055455 4.604979 2.384969 0.000000 40 H 4.984578 6.186030 5.968010 4.938623 0.000000 41 H 4.434149 6.199484 4.709913 2.494029 4.285751 42 H 6.207928 6.989137 4.556789 5.337892 4.230141 43 H 6.830525 5.666493 6.564192 8.234043 9.338798 44 H 7.101547 8.264567 3.739658 4.574160 6.584464 45 H 7.986001 6.764706 7.383912 9.193941 11.159237 46 H 5.410241 4.809980 4.430585 5.916701 9.453754 47 H 9.686118 8.518118 8.764760 10.624366 13.251021 48 H 7.716471 7.080952 6.490661 7.973173 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128146 0.000000 43 H 10.392407 7.465831 0.000000 44 H 5.474071 4.155702 9.290458 0.000000 45 H 11.551908 9.162438 2.247661 10.213645 0.000000 46 H 8.373060 8.100897 4.775005 7.773810 4.281633 47 H 13.082139 11.137019 4.691919 11.499545 2.448972 48 H 10.396497 10.303191 6.323593 9.415003 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653888032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255693214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1297 383. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003335 -0.000001933 2 9 0.000000453 -0.000003506 -0.000000697 3 9 0.000000193 -0.000000128 -0.000000619 4 8 -0.000000224 0.000001384 0.000000646 5 7 -0.000000627 -0.000001831 0.000002909 6 7 0.000000265 0.000000089 -0.000001361 7 7 -0.000000768 0.000000077 0.000004093 8 7 -0.000000916 -0.000002196 0.000005302 9 7 -0.000000352 0.000005074 0.000000465 10 6 -0.000000059 -0.000000244 0.000000028 11 6 0.000000527 -0.000000783 -0.000001906 12 6 -0.000000125 -0.000001995 0.000001344 13 6 0.000000154 -0.000000250 -0.000000195 14 6 0.000000677 0.000001103 -0.000003128 15 6 0.000000463 -0.000000978 -0.000001858 16 6 0.000000292 -0.000001797 -0.000000748 17 6 -0.000000221 0.000001370 -0.000000002 18 6 0.000000453 -0.000000618 -0.000001330 19 6 0.000000118 -0.000001885 -0.000000780 20 6 0.000000054 0.000001457 -0.000000000 21 6 -0.000000888 -0.000002964 0.000003619 22 6 0.000000462 -0.000002413 -0.000001729 23 6 0.000000088 -0.000000206 -0.000000451 24 6 0.000000155 0.000000541 -0.000000956 25 6 -0.000001285 -0.000000895 0.000005044 26 6 0.000000224 -0.000000067 -0.000000993 27 6 -0.000000028 0.000002458 -0.000000519 28 6 0.000000119 0.000001033 -0.000000649 29 6 -0.000000148 0.000003644 -0.000000157 30 6 -0.000000089 0.000002912 -0.000000228 31 6 -0.000000402 0.000004138 0.000000228 32 1 0.000000700 -0.000001852 -0.000002462 33 1 -0.000000300 -0.000001655 0.000001656 34 1 -0.000000001 -0.000003222 0.000000790 35 1 0.000000483 0.000002216 -0.000002622 36 1 0.000000676 0.000001318 -0.000003267 37 1 0.000001002 0.000000718 -0.000004500 38 1 -0.000000530 0.000001442 0.000001941 39 1 -0.000000270 0.000002588 0.000000461 40 1 0.000000441 -0.000003104 -0.000001071 41 1 -0.000000210 0.000002699 0.000000195 42 1 -0.000000474 -0.000004349 0.000003108 43 1 0.000000581 -0.000003407 -0.000001667 44 1 -0.000001482 0.000000374 0.000006312 45 1 0.000000400 -0.000001522 -0.000001334 46 1 -0.000000052 0.000002992 -0.000000487 47 1 0.000000117 0.000000512 -0.000000666 48 1 -0.000000340 0.000005066 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001869 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 0.000000040 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= 2.64D-11 DEPred=-2.29D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.70409337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 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2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00001 -0.00001 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 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3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.195438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568431 2.601305 2 9 0 -3.556842 -0.948638 1.732518 3 9 0 -6.924160 -0.956244 -1.508457 4 8 0 -0.782459 0.317876 -1.213049 5 7 0 -2.185527 1.986130 0.811779 6 7 0 1.563813 -1.043257 0.235932 7 7 0 -1.977172 2.728120 -0.296785 8 7 0 -3.800003 3.456465 0.806325 9 7 0 8.661256 0.770447 -1.745199 10 6 0 -1.503147 -0.183671 -0.114871 11 6 0 -0.863787 -1.545499 0.272744 12 6 0 -1.377449 0.813518 1.056475 13 6 0 -2.968396 -0.395092 -0.486709 14 6 0 -0.773881 -2.473132 -0.935627 15 6 0 0.492092 -1.363902 0.888210 16 6 0 -3.929420 -0.769895 0.444902 17 6 0 -3.407395 -0.218014 -1.795945 18 6 0 2.656649 -0.934449 1.064375 19 6 0 -5.260751 -0.965013 0.137133 20 6 0 -4.734524 -0.403547 -2.158112 21 6 0 -3.281079 2.423667 1.445410 22 6 0 2.397085 -1.182575 2.384957 23 6 0 -5.637955 -0.774190 -1.180013 24 6 0 3.953445 -0.572926 0.482731 25 6 0 -2.970387 3.596938 -0.251949 26 6 0 5.120809 -0.537400 1.252836 27 6 0 4.031236 -0.254648 -0.876976 28 6 0 6.331910 -0.191552 0.686067 29 6 0 5.237735 0.091859 -1.455188 30 6 0 6.396816 0.125687 -0.674851 31 6 0 7.646049 0.481573 -1.265324 32 1 0 -1.518433 -1.986321 1.025289 33 1 0 -0.334425 1.113631 1.139843 34 1 0 -1.701183 0.378219 1.996742 35 1 0 -0.098827 -2.050040 -1.675079 36 1 0 -1.754761 -2.608259 -1.388269 37 1 0 -0.394633 -3.447271 -0.632345 38 1 0 -1.022493 1.255028 -1.303284 39 1 0 -2.679141 0.066388 -2.540511 40 1 0 -5.972093 -1.251225 0.896110 41 1 0 -5.068053 -0.265303 -3.175539 42 1 0 -3.649210 1.970907 2.350775 43 1 0 3.071657 -1.160807 3.223311 44 1 0 -3.091771 4.355838 -1.006489 45 1 0 5.088279 -0.786926 2.303820 46 1 0 3.129391 -0.282506 -1.469865 47 1 0 7.228774 -0.167824 1.287721 48 1 0 5.289336 0.337082 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.520999 4.240003 6.279423 0.000000 5 N 4.941973 3.367659 6.041168 2.975164 0.000000 6 N 2.557707 5.335713 8.665804 3.075260 4.854518 7 N 5.853841 4.486868 6.286126 2.841858 1.350139 8 N 7.008935 4.507981 5.881376 4.799394 2.183677 9 N 9.329282 12.819192 15.682560 9.469517 11.210206 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145836 6.360426 2.804775 4.993115 15 C 1.743645 4.156822 7.804550 2.977943 4.289312 16 C 5.209071 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249327 9.920274 4.310735 5.660411 19 C 6.519263 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585651 21 C 5.786123 3.395720 5.781104 4.212465 1.339089 22 C 1.710648 5.994135 10.104232 5.030557 5.789293 23 C 7.460999 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622830 11.064992 5.108618 6.659130 25 C 6.973048 4.994427 6.159756 4.057461 2.083801 26 C 4.693867 8.700623 12.364524 6.454506 7.742434 27 C 4.962487 8.054192 10.995986 4.859258 6.820640 28 C 6.064791 9.972746 13.458235 7.381084 8.792317 29 C 6.276921 9.412156 12.207090 6.029299 7.989507 30 C 6.749111 10.296840 13.390814 7.201985 8.906623 31 C 8.172086 11.684919 14.642999 8.430259 10.160607 32 H 2.789245 2.394175 6.058285 3.295625 4.033729 33 H 3.239394 3.871458 7.397465 2.523898 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385296 4.978220 6.914429 2.507559 5.179715 36 H 4.821293 3.967512 5.428286 3.088421 5.112161 37 H 3.909532 4.672827 7.043260 3.829355 5.900394 38 H 5.132294 4.527158 6.305672 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937046 2.573825 2.602957 5.817469 4.982536 41 H 8.298029 5.180707 2.588763 4.749503 5.410787 42 H 5.647606 2.985719 5.846981 4.863293 2.123937 43 H 2.442976 6.797388 11.061095 6.059868 6.584579 44 H 7.926605 5.987981 6.569429 4.656256 3.121360 45 H 4.423412 8.665486 12.604000 6.932136 7.926177 46 H 4.890311 7.443434 10.076175 3.965978 6.212968 47 H 6.762500 10.822987 14.448037 8.406522 9.669287 48 H 7.097244 9.893116 12.322234 6.207980 8.342733 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913594 13.000305 0.000000 10 C 3.204403 2.955727 4.401675 10.338442 0.000000 11 C 2.479283 4.452843 5.824579 10.008104 1.553577 12 C 3.573784 2.420059 3.593955 10.422419 1.543450 13 C 4.635002 3.282233 4.147047 11.755470 1.526406 14 C 2.980253 5.376714 6.881274 10.009895 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.503999 4.074001 4.243760 12.872231 2.558087 17 C 5.433458 3.601767 4.519706 12.109169 2.540345 18 C 1.375662 6.061309 7.812494 6.845121 4.388415 19 C 6.825728 4.960787 4.704367 14.155468 3.846244 20 C 6.768288 4.568902 4.955896 13.453463 3.829487 21 C 6.079094 2.197296 1.320752 12.471266 3.520473 22 C 2.309125 6.451310 7.900422 7.753214 4.739067 23 C 7.344574 5.142723 5.022156 14.393498 4.310439 24 C 2.447950 6.832040 8.743950 5.378830 5.503003 25 C 6.506029 1.320352 1.352012 12.062917 4.057658 26 C 3.733926 7.965318 9.784233 4.820108 6.772927 27 C 2.819334 6.733090 8.828033 4.820966 5.587060 28 C 4.864439 8.861791 10.769315 3.501764 7.875892 29 C 4.200724 7.768311 9.905338 3.502154 6.878361 30 C 5.055084 8.777202 10.828808 2.586319 7.925825 31 C 6.447671 9.929321 12.006407 1.159471 9.245208 32 H 3.318538 4.917752 5.905712 10.904193 2.133013 33 H 3.012064 2.714608 4.196467 9.453228 2.150165 34 H 3.972561 3.295220 3.911232 11.024341 2.194048 35 H 2.725793 5.315891 7.083620 9.203212 2.808860 36 H 4.012505 5.451399 6.766102 10.956115 2.750178 37 H 3.220047 6.383768 7.831213 10.051703 3.485351 38 H 3.786857 2.023476 4.124480 9.705931 1.926969 39 H 5.190627 3.551322 4.893901 11.390032 2.707253 40 H 7.567627 5.763470 5.185401 15.006618 4.704597 41 H 7.498333 5.177002 5.595958 13.842419 4.699245 42 H 6.382269 3.221592 2.148243 13.029416 3.914997 43 H 3.348409 7.280489 8.624427 7.723953 5.746920 44 H 7.236595 2.096538 2.144005 12.309929 4.891406 45 H 4.094352 8.308989 9.962450 5.620155 7.047047 46 H 2.437114 6.042928 8.196185 5.637911 4.827648 47 H 5.827901 9.779909 11.618999 3.482953 8.843866 48 H 4.827375 7.962427 10.164582 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842435 4.483206 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396521 5.859854 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853581 5.815362 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792987 2.523421 3.431655 5.994499 5.375218 22 C 3.902108 4.471729 6.136365 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158038 6.496367 24 C 4.918914 5.538035 6.991660 5.288679 3.573656 25 C 5.581910 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640097 8.275355 6.579042 4.716044 27 C 5.191282 5.842353 7.011910 5.292849 4.107537 28 C 7.333626 7.783417 9.376168 7.637261 5.959760 29 C 6.549448 7.112658 8.277419 6.556573 5.489251 30 C 7.510470 7.994361 9.381567 7.631563 6.287113 31 C 8.882116 9.323328 10.679008 8.929400 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519304 1.086965 2.718533 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754485 3.735694 39 H 3.715924 3.897553 2.124791 3.557363 4.884524 40 H 5.154607 5.039806 3.415750 5.645328 6.465172 41 H 5.586180 5.717898 3.413973 5.322747 6.973965 42 H 4.943875 2.859311 3.756697 6.230364 5.514565 43 H 4.933716 5.328009 7.129713 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334650 6.776646 8.535256 6.906679 4.843736 46 H 4.536222 5.281597 6.177563 4.507747 3.699362 47 H 8.271501 8.665079 10.352900 8.619757 6.853692 48 H 7.009062 7.573961 8.532533 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742947 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408841 4.183397 6.832184 4.136887 4.805310 22 C 6.630142 7.218193 1.368531 7.983890 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713643 1.466523 9.229007 9.082044 25 C 4.524884 4.138690 7.343685 5.119428 4.769645 26 C 9.089195 9.062413 2.503048 10.450092 10.429768 27 C 8.086092 7.495271 2.473957 9.374117 8.860137 28 C 10.280445 10.050629 3.768628 11.631395 11.428047 29 C 9.401580 8.657391 3.750135 10.671020 10.009269 30 C 10.425309 9.874085 4.258832 11.736602 11.242192 31 C 11.767860 11.088264 5.685660 13.063115 12.444239 32 H 2.762137 3.828113 4.305725 3.979552 4.794002 33 H 4.117597 4.453681 3.625858 5.440117 5.704314 34 H 2.948121 4.201324 4.645762 4.234730 5.203376 35 H 4.561418 3.783854 4.042499 5.577352 4.943070 36 H 3.386627 2.934395 5.317672 4.161619 3.785816 37 H 4.563280 4.567144 4.301565 5.516594 5.516056 38 H 3.950531 2.846107 4.892413 4.996620 4.154608 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859062 8.636194 1.078875 3.402706 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350055 4.695225 7.061145 4.014586 5.210182 43 H 7.542377 8.249843 2.210084 8.887736 9.511551 44 H 5.392711 4.652201 8.082075 5.858651 5.164941 45 H 9.207321 9.450302 2.733278 10.574907 10.795520 46 H 7.330123 6.545232 2.659114 8.569874 7.894903 47 H 11.206165 11.074278 4.641329 12.567721 12.451901 48 H 9.742650 8.743316 4.614765 10.953831 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791853 0.000000 23 C 4.761722 8.799867 0.000000 24 C 7.889528 2.532270 9.736538 0.000000 25 C 2.086654 7.655506 5.204227 8.115847 0.000000 26 C 8.910484 3.019374 11.032943 1.398951 9.210026 27 C 8.126303 3.764532 9.687880 1.398626 8.015492 28 C 9.991273 4.399000 12.128454 2.417414 10.087877 29 C 9.296289 4.943702 10.913588 2.418030 9.005922 30 C 10.170441 5.203059 12.078936 2.792512 9.998647 31 C 11.424619 6.606479 13.343500 4.219359 11.110407 32 H 4.767747 4.222083 4.827327 5.677455 5.908663 33 H 3.239187 3.779420 6.088763 4.654256 3.879716 34 H 2.642706 4.402566 5.188255 5.930575 4.126456 35 H 6.314921 4.844168 5.705684 4.822749 6.493036 36 H 5.973245 5.788578 4.299579 6.342462 6.424441 37 H 6.864149 4.693256 5.910815 5.330200 7.510000 38 H 3.744629 5.589145 5.043353 5.593856 3.222443 39 H 4.669760 7.182494 3.363347 7.317097 4.217479 40 H 4.587823 8.500854 2.156269 9.957272 5.816611 41 H 5.637109 9.353544 2.136792 9.739866 5.278682 42 H 1.077124 6.819333 4.894602 8.231709 3.143079 43 H 7.507772 1.076271 9.767092 2.938355 8.439187 44 H 3.127448 8.503144 5.729777 8.726142 1.077030 45 H 9.005050 2.721331 11.277826 2.156389 9.523252 46 H 7.544291 4.025674 8.785905 2.139168 7.330805 47 H 10.825789 5.057556 13.115263 3.397043 10.980297 48 H 9.665413 5.881906 11.063413 3.397907 9.161378 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700723 4.999874 6.808042 6.231145 7.041219 34 H 6.923245 6.443555 8.159233 7.755411 8.531048 35 H 6.172954 4.573600 7.098124 5.754561 6.922978 36 H 7.650971 6.267270 8.691236 7.496007 8.627377 37 H 6.514704 5.462692 7.588432 6.702693 7.674088 38 H 6.891060 5.291601 7.754828 6.369183 7.531035 39 H 8.694439 6.920952 9.574778 7.990964 9.265917 40 H 11.121568 10.208016 12.351337 11.532247 12.544072 41 H 11.112941 9.385125 12.036469 10.454494 11.740935 42 H 9.187508 8.623266 10.347475 9.848551 10.652788 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823176 8.485905 10.599493 9.368218 10.394106 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358964 3.320346 0.000000 34 H 9.900631 2.562844 1.772888 0.000000 35 H 8.158435 3.051447 4.241239 4.684683 0.000000 36 H 9.896333 2.503581 4.718174 4.514445 1.770872 37 H 8.971569 2.478921 4.893476 4.822193 1.768347 38 H 8.703062 4.021760 2.542106 3.481319 3.451791 39 H 10.411917 4.275019 4.487696 4.651914 3.447646 40 H 13.897056 4.515766 6.118435 4.701824 6.460989 41 H 12.878475 5.762696 6.552191 6.205032 5.489069 42 H 11.953123 4.685806 3.631677 2.541024 6.706768 43 H 6.615914 5.155744 4.595139 5.162662 5.902281 44 H 11.418305 6.842989 4.766718 5.174416 7.102112 45 H 4.570566 6.835337 5.862821 6.895553 6.658315 46 H 4.585395 5.543559 4.556072 5.982338 3.686147 47 H 2.667185 8.938089 7.672417 8.974687 8.124941 48 H 2.667297 8.013399 6.747040 8.315320 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791241 0.000000 39 H 3.055467 4.604984 2.384969 0.000000 40 H 4.984558 6.186021 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207910 6.989129 4.556783 5.337874 4.230127 43 H 6.830527 5.666495 6.564174 8.234035 9.338815 44 H 7.101549 8.264566 3.739655 4.574152 6.584474 45 H 7.985985 6.764675 7.383922 9.193938 11.159258 46 H 5.410243 4.809983 4.430564 5.916676 9.453744 47 H 9.686101 8.518085 8.764772 10.624359 13.251039 48 H 7.716467 7.080943 6.490651 7.973148 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392405 7.465856 0.000000 44 H 5.474067 4.155701 9.290448 0.000000 45 H 11.551906 9.162508 2.247668 10.213686 0.000000 46 H 8.373035 8.100901 4.775002 7.773789 4.281633 47 H 13.082131 11.137091 4.691923 11.499590 2.448973 48 H 10.396468 10.303210 6.323591 9.414996 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650434946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252240051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003256 -0.000002098 2 9 0.000000358 -0.000003447 -0.000000986 3 9 0.000000135 -0.000000147 -0.000000612 4 8 -0.000000229 0.000001383 0.000000637 5 7 -0.000000531 -0.000001717 0.000003045 6 7 0.000000321 0.000000224 -0.000001382 7 7 -0.000001126 -0.000000498 0.000003742 8 7 -0.000001237 -0.000002518 0.000004936 9 7 -0.000000439 0.000005106 0.000000503 10 6 0.000000054 -0.000000351 -0.000000068 11 6 0.000000449 -0.000000554 -0.000001875 12 6 -0.000000221 -0.000001831 0.000001354 13 6 -0.000000021 -0.000000295 -0.000000089 14 6 0.000000684 0.000000960 -0.000003180 15 6 0.000000518 -0.000001139 -0.000001737 16 6 0.000000238 -0.000001894 -0.000000472 17 6 -0.000000080 0.000001353 0.000000120 18 6 0.000000304 -0.000000575 -0.000001346 19 6 0.000000384 -0.000001822 -0.000000732 20 6 -0.000000134 0.000001415 -0.000000059 21 6 -0.000000575 -0.000002917 0.000003807 22 6 0.000000597 -0.000002561 -0.000001662 23 6 0.000000121 -0.000000158 -0.000000499 24 6 0.000000207 0.000000616 -0.000000922 25 6 -0.000000924 -0.000000281 0.000005519 26 6 0.000000221 -0.000000119 -0.000001003 27 6 -0.000000014 0.000002455 -0.000000548 28 6 0.000000046 0.000001071 -0.000000563 29 6 -0.000000214 0.000003583 -0.000000172 30 6 -0.000000149 0.000002940 -0.000000222 31 6 -0.000000205 0.000004107 0.000000156 32 1 0.000000660 -0.000001872 -0.000002421 33 1 -0.000000292 -0.000001630 0.000001677 34 1 0.000000003 -0.000003284 0.000000799 35 1 0.000000495 0.000002245 -0.000002641 36 1 0.000000683 0.000001332 -0.000003259 37 1 0.000000998 0.000000736 -0.000004508 38 1 -0.000000521 0.000001445 0.000001918 39 1 -0.000000238 0.000002593 0.000000422 40 1 0.000000430 -0.000003097 -0.000001089 41 1 -0.000000197 0.000002704 0.000000172 42 1 -0.000000458 -0.000004334 0.000003091 43 1 0.000000594 -0.000003399 -0.000001684 44 1 -0.000001488 0.000000379 0.000006268 45 1 0.000000401 -0.000001505 -0.000001347 46 1 -0.000000057 0.000002958 -0.000000503 47 1 0.000000142 0.000000543 -0.000000656 48 1 -0.000000335 0.000005056 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000037 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -6.00D-11 DEPred=-9.20D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.53214777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.167904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568468 2.601289 2 9 0 -3.556832 -0.948627 1.732523 3 9 0 -6.924175 -0.956224 -1.508425 4 8 0 -0.782464 0.317861 -1.213070 5 7 0 -2.185507 1.986126 0.811769 6 7 0 1.563809 -1.043263 0.235924 7 7 0 -1.977165 2.728109 -0.296803 8 7 0 -3.799970 3.456475 0.806336 9 7 0 8.661251 0.770488 -1.745171 10 6 0 -1.503146 -0.183680 -0.114885 11 6 0 -0.863791 -1.545510 0.272728 12 6 0 -1.377432 0.813510 1.056459 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773887 -2.473142 -0.935645 15 6 0 0.492088 -1.363919 0.888196 16 6 0 -3.929419 -0.769887 0.444909 17 6 0 -3.407408 -0.218019 -1.795944 18 6 0 2.656643 -0.934461 1.064370 19 6 0 -5.260753 -0.964996 0.137152 20 6 0 -4.734540 -0.403545 -2.158100 21 6 0 -3.281043 2.423675 1.445418 22 6 0 2.397078 -1.182605 2.384948 23 6 0 -5.637967 -0.774176 -1.179992 24 6 0 3.953439 -0.572927 0.482732 25 6 0 -2.970369 3.596939 -0.251950 26 6 0 5.120794 -0.537367 1.252850 27 6 0 4.031240 -0.254671 -0.876979 28 6 0 6.331895 -0.191508 0.686088 29 6 0 5.237739 0.091846 -1.455184 30 6 0 6.396811 0.125706 -0.674835 31 6 0 7.646044 0.481604 -1.265302 32 1 0 -1.518439 -1.986332 1.025272 33 1 0 -0.334406 1.113617 1.139817 34 1 0 -1.701160 0.378214 1.996729 35 1 0 -0.098827 -2.050053 -1.675093 36 1 0 -1.754767 -2.608261 -1.388290 37 1 0 -0.394648 -3.447285 -0.632363 38 1 0 -1.022496 1.255014 -1.303306 39 1 0 -2.679158 0.066375 -2.540516 40 1 0 -5.972092 -1.251200 0.896136 41 1 0 -5.068076 -0.265303 -3.175525 42 1 0 -3.649163 1.970923 2.350791 43 1 0 3.071649 -1.160848 3.223303 44 1 0 -3.091759 4.355836 -1.006492 45 1 0 5.088257 -0.786872 2.303839 46 1 0 3.129402 -0.282554 -1.469877 47 1 0 7.228753 -0.167754 1.287752 48 1 0 5.289347 0.337050 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521012 4.240003 6.279423 0.000000 5 N 4.941978 3.367655 6.041168 2.975166 0.000000 6 N 2.557707 5.335703 8.665807 3.075263 4.854500 7 N 5.853854 4.486858 6.286115 2.841857 1.350139 8 N 7.008936 4.507978 5.881386 4.799400 2.183677 9 N 9.329282 12.819176 15.682573 9.469517 11.210168 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544491 2.883049 6.362150 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145847 6.360438 2.804770 4.993115 15 C 1.743645 4.156815 7.804548 2.977950 4.289308 16 C 5.209062 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249312 9.920273 4.310742 5.660393 19 C 6.519251 2.334272 2.339866 4.850144 4.315249 20 C 7.350510 4.101348 2.349901 4.127035 4.585654 21 C 5.786121 3.395720 5.781118 4.212471 1.339089 22 C 1.710648 5.994118 10.104225 5.030568 5.789286 23 C 7.460990 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622814 11.064995 5.108622 6.659104 25 C 6.973057 4.994421 6.159757 4.057466 2.083800 26 C 4.693865 8.700599 12.364521 6.454504 7.742390 27 C 4.962488 8.054186 10.996000 4.859269 6.820629 28 C 6.064790 9.972722 13.458235 7.381082 8.792271 29 C 6.276922 9.412149 12.207106 6.029307 7.989490 30 C 6.749111 10.296824 13.390823 7.201987 8.906590 31 C 8.172086 11.684903 14.643010 8.430260 10.160571 32 H 2.789241 2.394177 6.058278 3.295624 4.033731 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183848 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978231 6.914450 2.507557 5.179716 36 H 4.821290 3.967531 5.428300 3.088408 5.112161 37 H 3.909525 4.672835 7.043266 3.829353 5.900394 38 H 5.132309 4.527157 6.305669 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937031 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749504 5.410791 42 H 5.647596 2.985724 5.847003 4.863299 2.123937 43 H 2.442975 6.797369 11.061086 6.059882 6.584575 44 H 7.926616 5.987973 6.569424 4.656260 3.121360 45 H 4.423411 8.665456 12.603990 6.932131 7.926123 46 H 4.890313 7.443436 10.076196 3.965998 6.212976 47 H 6.762498 10.822958 14.448033 8.406517 9.669232 48 H 7.097245 9.893114 12.322258 6.207992 8.342727 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913567 13.000259 0.000000 10 C 3.204398 2.955724 4.401679 10.338435 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573764 2.420059 3.593955 10.422387 1.543451 13 C 4.635001 3.282226 4.147055 11.755470 1.526407 14 C 2.980260 5.376710 6.881281 10.009910 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503995 4.073991 4.243762 12.872225 2.558087 17 C 5.433462 3.601762 4.519720 12.109180 2.540344 18 C 1.375662 6.061302 7.812474 6.845122 4.388412 19 C 6.825726 4.960775 4.704371 14.155467 3.846244 20 C 6.768293 4.568895 4.955911 13.453479 3.829488 21 C 6.079073 2.197296 1.320752 12.471218 3.520478 22 C 2.309125 6.451316 7.900410 7.753213 4.739068 23 C 7.344576 5.142713 5.022166 14.393507 4.310439 24 C 2.447950 6.832026 8.743920 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062882 4.057660 26 C 3.733927 7.965286 9.784179 4.820108 6.772915 27 C 2.819334 6.733091 8.828023 4.820966 5.587061 28 C 4.864441 8.861757 10.769259 3.501764 7.875881 29 C 4.200724 7.768306 9.905321 3.502154 6.878361 30 C 5.055085 8.777180 10.828769 2.586319 7.925818 31 C 6.447672 9.929297 12.006364 1.159471 9.245201 32 H 3.318539 4.917750 5.905714 10.904196 2.133013 33 H 3.012039 2.714612 4.196466 9.453187 2.150165 34 H 3.972538 3.295220 3.911231 11.024303 2.194048 35 H 2.725798 5.315889 7.083629 9.203224 2.808863 36 H 4.012510 5.451390 6.766111 10.956128 2.750176 37 H 3.220062 6.383765 7.831218 10.051729 3.485350 38 H 3.786856 2.023475 4.124486 9.705925 1.926968 39 H 5.190634 3.551320 4.893917 11.390049 2.707253 40 H 7.567623 5.763458 5.185402 15.006614 4.704598 41 H 7.498340 5.176996 5.595976 13.842442 4.699245 42 H 6.382245 3.221592 2.148243 13.029360 3.915004 43 H 3.348409 7.280498 8.624416 7.723952 5.746921 44 H 7.236586 2.096538 2.144005 12.309899 4.891407 45 H 4.094355 8.308948 9.962383 5.620154 7.047032 46 H 2.437112 6.042948 8.196199 5.637911 4.827658 47 H 5.827902 9.779865 11.618929 3.482954 8.843851 48 H 4.827374 7.962432 10.164579 3.483763 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396502 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431665 5.994507 5.375211 22 C 3.902108 4.471721 6.136362 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496366 24 C 4.918915 5.538010 6.991658 5.288688 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147540 6.640059 8.275347 6.579057 4.716045 27 C 5.191283 5.842339 7.011917 5.292853 4.107537 28 C 7.333628 7.783378 9.376161 7.637278 5.959760 29 C 6.549449 7.112640 8.277425 6.556579 5.489252 30 C 7.510472 7.994331 9.381567 7.631576 6.287114 31 C 8.882118 9.323297 10.679008 8.929414 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715526 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426808 2.678847 3.754480 3.735700 39 H 3.715921 3.897555 2.124791 3.557360 4.884528 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586178 5.717900 3.413973 5.322751 6.973967 42 H 4.943879 2.859310 3.756712 6.230375 5.514555 43 H 4.933716 5.328004 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776601 8.535242 6.906699 4.843737 46 H 4.536223 5.281599 6.177577 4.507742 3.699362 47 H 8.271503 8.665033 10.352889 8.619777 6.853693 48 H 7.009064 7.573951 8.532544 6.864859 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408848 4.183413 6.832159 4.136896 4.805327 22 C 6.630132 7.218195 1.368531 7.983879 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713649 1.466523 9.229002 9.082052 25 C 4.524882 4.138698 7.343674 5.119425 4.769651 26 C 9.089180 9.062414 2.503048 10.450080 10.429770 27 C 8.086094 7.495286 2.473957 9.374122 8.860154 28 C 10.280431 10.050632 3.768628 11.631385 11.428051 29 C 9.401581 8.657407 3.750136 10.671026 10.009288 30 C 10.425303 9.874095 4.258832 11.736600 11.242205 31 C 11.767854 11.088275 5.685660 13.063114 12.444253 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117597 4.453682 3.625836 5.440117 5.704316 34 H 2.948121 4.201326 4.645735 4.234731 5.203378 35 H 4.561433 3.783868 4.042502 5.577370 4.943088 36 H 3.386643 2.934393 5.317676 4.161638 3.785820 37 H 4.563286 4.567143 4.301577 5.516601 5.516057 38 H 3.950529 2.846106 4.892417 4.996617 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350069 4.695244 7.061113 4.014604 5.210205 43 H 7.542365 8.249845 2.210084 8.887723 9.511551 44 H 5.392705 4.652205 8.082068 5.858644 5.164943 45 H 9.207300 9.450297 2.733279 10.574889 10.795516 46 H 7.330133 6.545255 2.659115 8.569888 7.894927 47 H 11.206148 11.074277 4.641329 12.567706 12.451902 48 H 9.742657 8.743338 4.614766 10.953843 10.057231 21 22 23 24 25 21 C 0.000000 22 C 6.791836 0.000000 23 C 4.761735 8.799861 0.000000 24 C 7.889494 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204228 8.115827 0.000000 26 C 8.910428 3.019372 11.032939 1.398951 9.209985 27 C 8.126287 3.764533 9.687892 1.398626 8.015490 28 C 9.991214 4.398999 12.128452 2.417414 10.087833 29 C 9.296267 4.943703 10.913602 2.418030 9.005914 30 C 10.170398 5.203059 12.078943 2.792512 9.998618 31 C 11.424573 6.606479 13.343508 4.219359 11.110374 32 H 4.767752 4.222081 4.827320 5.677456 5.908664 33 H 3.239184 3.779417 6.088763 4.654224 3.879717 34 H 2.642705 4.402547 5.188257 5.930543 4.126456 35 H 6.314930 4.844166 5.705703 4.822756 6.493043 36 H 5.973257 5.788578 4.299593 6.342470 6.424442 37 H 6.864155 4.693258 5.910820 5.330219 7.510002 38 H 3.744634 5.589158 5.043351 5.593856 3.222448 39 H 4.669776 7.182501 3.363347 7.317108 4.217490 40 H 4.587828 8.500839 2.156269 9.957264 5.816605 41 H 5.637127 9.353546 2.136792 9.739877 5.278691 42 H 1.077124 6.819306 4.894623 8.231668 3.143079 43 H 7.507755 1.076271 9.767084 2.938355 8.439188 44 H 3.127449 8.503148 5.729774 8.726127 1.077030 45 H 9.004981 2.721328 11.277815 2.156389 9.523198 46 H 7.544298 4.025676 8.785925 2.139168 7.330826 47 H 10.825718 5.057553 13.115258 3.397043 10.980240 48 H 9.665403 5.881907 11.063433 3.397907 9.161383 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060036 7.491156 8.366735 33 H 5.700678 4.999854 6.807995 6.231119 7.041180 34 H 6.923200 6.443535 8.159188 7.755387 8.531012 35 H 6.172967 4.573602 7.098138 5.754566 6.922989 36 H 7.650984 6.267272 8.691251 7.496011 8.627388 37 H 6.514734 5.462701 7.588464 6.702706 7.674112 38 H 6.891050 5.291611 7.754817 6.369189 7.531031 39 H 8.694445 6.920972 9.574787 7.990985 9.265932 40 H 11.121552 10.208019 12.351323 11.532250 12.544066 41 H 11.112947 9.385147 12.036480 10.454518 11.740953 42 H 9.187444 8.623244 10.347409 9.848523 10.652738 43 H 2.910397 4.307468 4.243381 5.305603 5.282746 44 H 9.823140 8.485909 10.599454 9.368216 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358925 3.320352 0.000000 34 H 9.900594 2.562848 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684680 0.000000 36 H 9.896345 2.503583 4.718170 4.514450 1.770872 37 H 8.971595 2.478919 4.893473 4.822192 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451790 39 H 10.411934 4.275011 4.487698 4.651916 3.447655 40 H 13.897052 4.515763 6.118435 4.701825 6.461008 41 H 12.878497 5.762687 6.552193 6.205034 5.489086 42 H 11.953070 4.685814 3.631672 2.541023 6.706778 43 H 6.615913 5.155742 4.595140 5.162645 5.902278 44 H 11.418278 6.842988 4.766720 5.174416 7.102118 45 H 4.570566 6.835339 5.862770 6.895500 6.658331 46 H 4.585395 5.543559 4.556069 5.982332 3.686140 47 H 2.667186 8.938092 7.672364 8.974635 8.124958 48 H 2.667297 8.013400 6.747022 8.315303 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791239 0.000000 39 H 3.055454 4.604979 2.384970 0.000000 40 H 4.984581 6.186030 5.968010 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207929 6.989138 4.556789 5.337893 4.230142 43 H 6.830526 5.666495 6.564190 8.234043 9.338797 44 H 7.101547 8.264567 3.739659 4.574161 6.584464 45 H 7.986003 6.764712 7.383907 9.193940 11.159236 46 H 5.410238 4.809977 4.430589 5.916703 9.453755 47 H 9.686119 8.518122 8.764756 10.624365 13.251020 48 H 7.716468 7.080950 6.490664 7.973175 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128147 0.000000 43 H 10.392407 7.465827 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551907 9.162431 2.247660 10.213637 0.000000 46 H 8.373063 8.100901 4.775005 7.773816 4.281633 47 H 13.082139 11.137012 4.691919 11.499538 2.448972 48 H 10.396499 10.303194 6.323593 9.415008 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654233158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256038337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3062 333. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003348 -0.000001996 2 9 0.000000451 -0.000003503 -0.000000751 3 9 0.000000124 -0.000000142 -0.000000635 4 8 -0.000000258 0.000001418 0.000000635 5 7 -0.000000726 -0.000001847 0.000002903 6 7 0.000000287 0.000000116 -0.000001461 7 7 -0.000000634 0.000000040 0.000004477 8 7 -0.000000902 -0.000001951 0.000005444 9 7 -0.000000467 0.000005044 0.000000523 10 6 -0.000000111 -0.000000272 0.000000083 11 6 0.000000493 -0.000000766 -0.000001927 12 6 -0.000000208 -0.000001843 0.000001324 13 6 0.000000088 -0.000000300 -0.000000230 14 6 0.000000654 0.000001089 -0.000003123 15 6 0.000000383 -0.000000953 -0.000001763 16 6 0.000000335 -0.000001756 -0.000000863 17 6 -0.000000076 0.000001359 0.000000199 18 6 0.000000435 -0.000000667 -0.000001267 19 6 0.000000197 -0.000001880 -0.000000749 20 6 0.000000020 0.000001458 -0.000000040 21 6 -0.000000662 -0.000003213 0.000003465 22 6 0.000000446 -0.000002384 -0.000001654 23 6 0.000000131 -0.000000218 -0.000000390 24 6 0.000000167 0.000000555 -0.000000992 25 6 -0.000001487 -0.000001018 0.000004776 26 6 0.000000241 -0.000000069 -0.000000989 27 6 -0.000000060 0.000002453 -0.000000502 28 6 0.000000112 0.000001013 -0.000000555 29 6 -0.000000252 0.000003654 -0.000000221 30 6 -0.000000211 0.000002870 -0.000000115 31 6 -0.000000041 0.000004228 0.000000048 32 1 0.000000710 -0.000001870 -0.000002460 33 1 -0.000000297 -0.000001688 0.000001668 34 1 0.000000011 -0.000003199 0.000000767 35 1 0.000000476 0.000002223 -0.000002634 36 1 0.000000690 0.000001320 -0.000003265 37 1 0.000001009 0.000000715 -0.000004505 38 1 -0.000000515 0.000001423 0.000001898 39 1 -0.000000284 0.000002597 0.000000453 40 1 0.000000438 -0.000003107 -0.000001085 41 1 -0.000000216 0.000002702 0.000000171 42 1 -0.000000484 -0.000004334 0.000003085 43 1 0.000000573 -0.000003412 -0.000001691 44 1 -0.000001487 0.000000428 0.000006292 45 1 0.000000402 -0.000001548 -0.000001331 46 1 -0.000000051 0.000003002 -0.000000488 47 1 0.000000130 0.000000503 -0.000000683 48 1 -0.000000322 0.000005079 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001872 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 0.000000062 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= 2.41D-11 DEPred=-1.17D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-8.57839770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 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0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 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-3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.776067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744628 -1.568413 2.601313 2 9 0 -3.556846 -0.948643 1.732516 3 9 0 -6.924153 -0.956259 -1.508471 4 8 0 -0.782457 0.317884 -1.213040 5 7 0 -2.185538 1.986134 0.811782 6 7 0 1.563815 -1.043252 0.235938 7 7 0 -1.977177 2.728127 -0.296779 8 7 0 -3.800020 3.456462 0.806316 9 7 0 8.661259 0.770426 -1.745213 10 6 0 -1.503148 -0.183666 -0.114865 11 6 0 -0.863785 -1.545492 0.272752 12 6 0 -1.377457 0.813524 1.056482 13 6 0 -2.968394 -0.395092 -0.486708 14 6 0 -0.773877 -2.473126 -0.935617 15 6 0 0.492094 -1.363891 0.888217 16 6 0 -3.929421 -0.769900 0.444898 17 6 0 -3.407390 -0.218013 -1.795945 18 6 0 2.656652 -0.934442 1.064379 19 6 0 -5.260749 -0.965022 0.137125 20 6 0 -4.734516 -0.403551 -2.158117 21 6 0 -3.281097 2.423664 1.445404 22 6 0 2.397089 -1.182561 2.384962 23 6 0 -5.637950 -0.774199 -1.180022 24 6 0 3.953448 -0.572925 0.482731 25 6 0 -2.970397 3.596939 -0.251951 26 6 0 5.120817 -0.537422 1.252829 27 6 0 4.031233 -0.254630 -0.876972 28 6 0 6.331919 -0.191580 0.686056 29 6 0 5.237732 0.091873 -1.455188 30 6 0 6.396819 0.125677 -0.674858 31 6 0 7.646051 0.481558 -1.265336 32 1 0 -1.518430 -1.986315 1.025298 33 1 0 -0.334435 1.113639 1.139854 34 1 0 -1.701194 0.378224 1.996747 35 1 0 -0.098825 -2.050033 -1.675071 36 1 0 -1.754757 -2.608258 -1.388258 37 1 0 -0.394626 -3.447264 -0.632334 38 1 0 -1.022492 1.255035 -1.303276 39 1 0 -2.679134 0.066393 -2.540508 40 1 0 -5.972093 -1.251239 0.896099 41 1 0 -5.068043 -0.265306 -3.175545 42 1 0 -3.649233 1.970902 2.350765 43 1 0 3.071662 -1.160789 3.223315 44 1 0 -3.091777 4.355839 -1.006491 45 1 0 5.088292 -0.786965 2.303809 46 1 0 3.129384 -0.282469 -1.469855 47 1 0 7.228788 -0.167871 1.287704 48 1 0 5.289329 0.337109 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431885 0.000000 3 F 8.722113 4.673629 0.000000 4 O 4.520995 4.240003 6.279422 0.000000 5 N 4.941973 3.367662 6.041169 2.975164 0.000000 6 N 2.557707 5.335717 8.665802 3.075259 4.854526 7 N 5.853838 4.486873 6.286132 2.841859 1.350139 8 N 7.008937 4.507984 5.881373 4.799392 2.183677 9 N 9.329282 12.819200 15.682555 9.469518 11.210226 10 C 3.787828 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120852 6.344132 2.384609 3.809194 12 C 3.544485 2.883052 6.362149 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145830 6.360420 2.804777 4.993114 15 C 1.743646 4.156825 7.804550 2.977941 4.289315 16 C 5.209076 1.352301 3.580335 3.719599 3.281989 17 C 6.196670 3.606410 3.604895 2.741758 3.626489 18 C 2.533757 6.249333 9.920274 4.310734 5.660421 19 C 6.519268 2.334272 2.339866 4.850144 4.315253 20 C 7.350517 4.101348 2.349901 4.127034 4.585650 21 C 5.786127 3.395721 5.781099 4.212463 1.339089 22 C 1.710648 5.994143 10.104235 5.030553 5.789299 23 C 7.461003 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622837 11.064991 5.108617 6.659144 25 C 6.973047 4.994431 6.159759 4.057459 2.083801 26 C 4.693867 8.700635 12.364526 6.454510 7.742460 27 C 4.962486 8.054193 10.995979 4.859252 6.820642 28 C 6.064792 9.972758 13.458236 7.381088 8.792343 29 C 6.276921 9.412159 12.207082 6.029294 7.989512 30 C 6.749112 10.296847 13.390810 7.201985 8.906641 31 C 8.172087 11.684926 14.642994 8.430260 10.160626 32 H 2.789247 2.394173 6.058287 3.295625 4.033729 33 H 3.239389 3.871458 7.397465 2.523899 2.072549 34 H 3.183857 2.296484 6.430139 3.339230 2.055263 35 H 4.385297 4.978215 6.914420 2.507560 5.179715 36 H 4.821294 3.967503 5.428278 3.088425 5.112160 37 H 3.909534 4.672822 7.043255 3.829356 5.900394 38 H 5.132289 4.527160 6.305674 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328692 3.894470 40 H 6.937052 2.573825 2.602958 5.817469 4.982539 41 H 8.298031 5.180707 2.588763 4.749503 5.410785 42 H 5.647614 2.985717 5.846971 4.863290 2.123937 43 H 2.442976 6.797397 11.061100 6.059864 6.584585 44 H 7.926602 5.987986 6.569434 4.656255 3.121360 45 H 4.423413 8.665502 12.604006 6.932143 7.926211 46 H 4.890310 7.443430 10.076164 3.965965 6.212956 47 H 6.762501 10.823002 14.448040 8.406528 9.669321 48 H 7.097243 9.893115 12.322222 6.207972 8.342731 6 7 8 9 10 6 N 0.000000 7 N 5.200548 0.000000 8 N 7.024491 2.251677 0.000000 9 N 7.588682 10.913609 13.000329 0.000000 10 C 3.204405 2.955729 4.401673 10.338447 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573792 2.420058 3.593955 10.422436 1.543450 13 C 4.635003 3.282237 4.147044 11.755471 1.526406 14 C 2.980249 5.376716 6.881271 10.009888 2.539114 15 C 1.294938 4.924035 6.454824 8.844519 2.525885 16 C 5.504001 4.074007 4.243760 12.872234 2.558086 17 C 5.433456 3.601770 4.519700 12.109164 2.540344 18 C 1.375662 6.061314 7.812505 6.845121 4.388418 19 C 6.825728 4.960794 4.704367 14.155469 3.846243 20 C 6.768286 4.568906 4.955890 13.453457 3.829487 21 C 6.079102 2.197296 1.320752 12.471291 3.520470 22 C 2.309125 6.451311 7.900431 7.753214 4.739068 23 C 7.344573 5.142729 5.022153 14.393494 4.310438 24 C 2.447950 6.832048 8.743965 5.378830 5.503006 25 C 6.506034 1.320352 1.352013 12.062936 4.057657 26 C 3.733925 7.965338 9.784264 4.820109 6.772935 27 C 2.819334 6.733086 8.828034 4.820967 5.587058 28 C 4.864438 8.861812 10.769347 3.501764 7.875900 29 C 4.200723 7.768311 9.905343 3.502154 6.878361 30 C 5.055083 8.777214 10.828828 2.586320 7.925829 31 C 6.447671 9.929335 12.006429 1.159471 9.245212 32 H 3.318538 4.917753 5.905711 10.904192 2.133013 33 H 3.012075 2.714606 4.196468 9.453249 2.150165 34 H 3.972572 3.295220 3.911232 11.024360 2.194048 35 H 2.725790 5.315892 7.083616 9.203205 2.808860 36 H 4.012502 5.451403 6.766097 10.956108 2.750179 37 H 3.220041 6.383770 7.831210 10.051690 3.485351 38 H 3.786857 2.023476 4.124478 9.705936 1.926969 39 H 5.190625 3.551322 4.893893 11.390025 2.707253 40 H 7.567627 5.763477 5.185403 15.006620 4.704597 41 H 7.498330 5.177005 5.595950 13.842410 4.699245 42 H 6.382279 3.221592 2.148243 13.029443 3.914994 43 H 3.348409 7.280488 8.624436 7.723954 5.746921 44 H 7.236598 2.096538 2.144005 12.309945 4.891405 45 H 4.094351 8.309018 9.962491 5.620155 7.047058 46 H 2.437114 6.042910 8.196170 5.637912 4.827640 47 H 5.827900 9.779937 11.619041 3.482953 8.843876 48 H 4.827375 7.962418 10.164577 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055430 0.000000 15 C 1.500062 2.874834 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842429 4.483208 17 C 3.537179 3.649799 1.392184 3.572267 4.870702 18 C 3.659717 4.396531 5.859856 4.258645 2.213768 19 C 4.437188 4.369028 2.443129 4.853574 5.815363 20 C 4.711233 4.804661 2.431639 4.632960 6.125346 21 C 4.792985 2.523421 3.431650 5.994495 5.375221 22 C 3.902108 4.471735 6.136367 4.769363 2.429430 23 C 5.049564 5.067012 2.784050 5.158032 6.496368 24 C 4.918913 5.538048 6.991662 5.288674 3.573655 25 C 5.581910 3.463647 3.998927 6.491363 6.156189 26 C 6.147538 6.640119 8.275361 6.579032 4.716044 27 C 5.191281 5.842357 7.011906 5.292849 4.107537 28 C 7.333625 7.783439 9.376173 7.637251 5.959759 29 C 6.549447 7.112664 8.277415 6.556570 5.489251 30 C 7.510469 7.994376 9.381568 7.631556 6.287113 31 C 8.882115 9.323344 10.679009 8.929393 7.695620 32 H 1.090509 2.803559 2.630693 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167203 2.623858 34 H 2.715529 1.085537 2.893331 4.193910 3.012361 35 H 2.152612 4.158875 3.519299 1.086965 2.718533 36 H 2.163852 4.222286 2.680263 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727415 38 H 3.217453 2.426806 2.678850 3.754486 3.735691 39 H 3.715925 3.897551 2.124791 3.557364 4.884523 40 H 5.154605 5.039806 3.415750 5.645321 6.465174 41 H 5.586180 5.717897 3.413973 5.322744 6.973964 42 H 4.943873 2.859311 3.756690 6.230359 5.514570 43 H 4.933717 5.328015 7.129715 5.814388 3.485412 44 H 6.436313 4.443281 4.780873 7.211966 7.010661 45 H 6.334649 6.776673 8.535264 6.906666 4.843735 46 H 4.536222 5.281591 6.177553 4.507752 3.699362 47 H 8.271499 8.665106 10.352907 8.619745 6.853692 48 H 7.009061 7.573962 8.532526 6.864857 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617188 6.742946 0.000000 19 C 1.380302 2.780238 7.971573 0.000000 20 C 2.749197 1.388113 8.080575 2.420807 0.000000 21 C 3.408839 4.183390 6.832197 4.136885 4.805303 22 C 6.630147 7.218193 1.368531 7.983895 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885420 7.713641 1.466523 9.229009 9.082042 25 C 4.524887 4.138688 7.343692 5.119432 4.769644 26 C 9.089203 9.062415 2.503048 10.450099 10.429769 27 C 8.086090 7.495263 2.473957 9.374113 8.860128 28 C 10.280452 10.050630 3.768628 11.631401 11.428046 29 C 9.401578 8.657383 3.750135 10.671017 10.009260 30 C 10.425312 9.874081 4.258832 11.736603 11.242187 31 C 11.767863 11.088260 5.685660 13.063116 12.444233 32 H 2.762138 3.828116 4.305725 3.979553 4.794005 33 H 4.117597 4.453680 3.625870 5.440117 5.704314 34 H 2.948121 4.201323 4.645775 4.234730 5.203375 35 H 4.561412 3.783849 4.042496 5.577344 4.943063 36 H 3.386618 2.934395 5.317670 4.161610 3.785813 37 H 4.563275 4.567143 4.301559 5.516588 5.516054 38 H 3.950532 2.846108 4.892412 4.996622 4.154610 39 H 3.342941 1.079637 6.516709 3.859828 2.142817 40 H 2.146574 3.859063 8.636198 1.078875 3.402707 41 H 3.828666 2.159468 8.837172 3.391242 1.079588 42 H 3.350049 4.695215 7.061161 4.014578 5.210171 43 H 7.542383 8.249843 2.210084 8.887743 9.511553 44 H 5.392715 4.652201 8.082080 5.858657 5.164942 45 H 9.207333 9.450307 2.733278 10.574917 10.795524 46 H 7.330115 6.545220 2.659114 8.569866 7.894890 47 H 11.206176 11.074280 4.641329 12.567729 12.451902 48 H 9.742644 8.743304 4.614765 10.953824 10.057193 21 22 23 24 25 21 C 0.000000 22 C 6.791864 0.000000 23 C 4.761717 8.799870 0.000000 24 C 7.889545 2.532270 9.736538 0.000000 25 C 2.086654 7.655510 5.204229 8.115858 0.000000 26 C 8.910515 3.019376 11.032946 1.398951 9.210052 27 C 8.126307 3.764532 9.687874 1.398626 8.015488 28 C 9.991305 4.399001 12.128456 2.417414 10.087904 29 C 9.296296 4.943702 10.913581 2.418030 9.005923 30 C 10.170463 5.203060 12.078933 2.792512 9.998662 31 C 11.424643 6.606480 13.343496 4.219359 11.110424 32 H 4.767745 4.222084 4.827329 5.677455 5.908662 33 H 3.239189 3.779425 6.088763 4.654272 3.879716 34 H 2.642706 4.402577 5.188254 5.930591 4.126457 35 H 6.314918 4.844167 5.705676 4.822745 6.493034 36 H 5.973239 5.788577 4.299572 6.342458 6.424440 37 H 6.864146 4.693254 5.910811 5.330191 7.509999 38 H 3.744627 5.589142 5.043355 5.593857 3.222441 39 H 4.669752 7.182491 3.363348 7.317093 4.217473 40 H 4.587822 8.500861 2.156270 9.957276 5.816616 41 H 5.637101 9.353544 2.136792 9.739861 5.278679 42 H 1.077124 6.819348 4.894592 8.231729 3.143079 43 H 7.507784 1.076271 9.767096 2.938355 8.439190 44 H 3.127448 8.503145 5.729782 8.726150 1.077030 45 H 9.005091 2.721333 11.277832 2.156388 9.523286 46 H 7.544280 4.025672 8.785895 2.139168 7.330786 47 H 10.825830 5.057557 13.115268 3.397043 10.980332 48 H 9.665412 5.881905 11.063402 3.397907 9.161369 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799314 6.116872 8.060033 7.491154 8.366732 33 H 5.700749 4.999881 6.808069 6.231155 7.041238 34 H 6.923270 6.443562 8.159258 7.755421 8.531065 35 H 6.172945 4.573600 7.098114 5.754559 6.922971 36 H 7.650962 6.267269 8.691227 7.496004 8.627371 37 H 6.514686 5.462691 7.588415 6.702689 7.674076 38 H 6.891069 5.291594 7.754837 6.369178 7.531038 39 H 8.694438 6.920942 9.574776 7.990954 9.265910 40 H 11.121576 10.208014 12.351344 11.532245 12.544074 41 H 11.112939 9.385115 12.036466 10.454482 11.740927 42 H 9.187543 8.623273 10.347511 9.848562 10.652813 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823199 8.485899 10.599518 9.368215 10.394119 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358985 3.320344 0.000000 34 H 9.900650 2.562842 1.772888 0.000000 35 H 8.158428 3.051447 4.241243 4.684684 0.000000 36 H 9.896326 2.503580 4.718176 4.514444 1.770872 37 H 8.971557 2.478921 4.893477 4.822193 1.768347 38 H 8.703066 4.021760 2.542106 3.481319 3.451792 39 H 10.411911 4.275022 4.487696 4.651913 3.447643 40 H 13.897059 4.515766 6.118436 4.701824 6.460981 41 H 12.878466 5.762699 6.552191 6.205031 5.489062 42 H 11.953150 4.685803 3.631679 2.541025 6.706763 43 H 6.615915 5.155746 4.595142 5.162672 5.902281 44 H 11.418320 6.842989 4.766718 5.174416 7.102110 45 H 4.570567 6.835335 5.862853 6.895584 6.658303 46 H 4.585395 5.543559 4.556067 5.982335 3.686153 47 H 2.667186 8.938088 7.672448 8.974717 8.124929 48 H 2.667297 8.013398 6.747044 8.315324 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932997 4.791242 0.000000 39 H 3.055472 4.604985 2.384969 0.000000 40 H 4.984547 6.186014 5.968015 4.938624 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207901 6.989125 4.556780 5.337865 4.230121 43 H 6.830526 5.666494 6.564170 8.234032 9.338823 44 H 7.101550 8.264565 3.739653 4.574148 6.584481 45 H 7.985974 6.764652 7.383936 9.193940 11.159270 46 H 5.410248 4.809991 4.430547 5.916662 9.453737 47 H 9.686090 8.518064 8.764785 10.624359 13.251049 48 H 7.716467 7.080945 6.490642 7.973135 11.870861 41 42 43 44 45 41 H 0.000000 42 H 6.128112 0.000000 43 H 10.392405 7.465873 0.000000 44 H 5.474066 4.155701 9.290448 0.000000 45 H 11.551908 9.162553 2.247672 10.213719 0.000000 46 H 8.373021 8.100893 4.775000 7.773767 4.281633 47 H 13.082130 11.137136 4.691926 11.499624 2.448973 48 H 10.396452 10.303212 6.323590 9.414983 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7647354962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249160066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003216 -0.000002116 2 9 0.000000339 -0.000003441 -0.000000983 3 9 0.000000202 -0.000000140 -0.000000577 4 8 -0.000000199 0.000001355 0.000000634 5 7 -0.000000365 -0.000001699 0.000003055 6 7 0.000000388 0.000000232 -0.000001306 7 7 -0.000001329 -0.000000574 0.000003341 8 7 -0.000001309 -0.000002740 0.000004652 9 7 -0.000000408 0.000005135 0.000000475 10 6 0.000000225 -0.000000384 -0.000000120 11 6 0.000000428 -0.000000426 -0.000001830 12 6 -0.000000184 -0.000001905 0.000001376 13 6 0.000000024 -0.000000241 -0.000000098 14 6 0.000000712 0.000000917 -0.000003213 15 6 0.000000595 -0.000001211 -0.000001745 16 6 0.000000118 -0.000001967 -0.000000243 17 6 -0.000000159 0.000001356 -0.000000031 18 6 0.000000240 -0.000000507 -0.000001462 19 6 0.000000376 -0.000001812 -0.000000761 20 6 -0.000000192 0.000001390 -0.000000027 21 6 -0.000000706 -0.000002735 0.000004022 22 6 0.000000660 -0.000002634 -0.000001697 23 6 0.000000091 -0.000000127 -0.000000612 24 6 0.000000231 0.000000627 -0.000000903 25 6 -0.000000708 -0.000000035 0.000005881 26 6 0.000000156 -0.000000129 -0.000001050 27 6 0.000000007 0.000002440 -0.000000504 28 6 0.000000029 0.000001078 -0.000000569 29 6 -0.000000208 0.000003565 -0.000000138 30 6 -0.000000131 0.000002970 -0.000000268 31 6 -0.000000308 0.000004047 0.000000235 32 1 0.000000640 -0.000001883 -0.000002403 33 1 -0.000000297 -0.000001609 0.000001681 34 1 0.000000003 -0.000003325 0.000000803 35 1 0.000000493 0.000002249 -0.000002634 36 1 0.000000669 0.000001331 -0.000003259 37 1 0.000000997 0.000000744 -0.000004508 38 1 -0.000000543 0.000001449 0.000001959 39 1 -0.000000222 0.000002591 0.000000425 40 1 0.000000428 -0.000003095 -0.000001086 41 1 -0.000000178 0.000002706 0.000000194 42 1 -0.000000462 -0.000004359 0.000003133 43 1 0.000000611 -0.000003386 -0.000001669 44 1 -0.000001480 0.000000320 0.000006285 45 1 0.000000408 -0.000001488 -0.000001351 46 1 -0.000000049 0.000002948 -0.000000507 47 1 0.000000154 0.000000563 -0.000000651 48 1 -0.000000329 0.000005051 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001872 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 0.000000079 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= 2.86D-11 DEPred=-2.78D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.39780611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.75860. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 -0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88622 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 -0.00000 -0.00000 -0.00000 1.31352 D8 3.02645 0.00000 0.00001 -0.00000 0.00001 3.02646 D9 0.01471 0.00000 0.00000 -0.00000 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-0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.025208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568465 2.601291 2 9 0 -3.556832 -0.948630 1.732523 3 9 0 -6.924172 -0.956235 -1.508429 4 8 0 -0.782465 0.317868 -1.213066 5 7 0 -2.185513 1.986130 0.811771 6 7 0 1.563810 -1.043255 0.235927 7 7 0 -1.977168 2.728115 -0.296798 8 7 0 -3.799980 3.456474 0.806332 9 7 0 8.661255 0.770472 -1.745177 10 6 0 -1.503147 -0.183675 -0.114882 11 6 0 -0.863790 -1.545504 0.272731 12 6 0 -1.377437 0.813515 1.056462 13 6 0 -2.968399 -0.395093 -0.486709 14 6 0 -0.773884 -2.473136 -0.935642 15 6 0 0.492089 -1.363912 0.888199 16 6 0 -3.929419 -0.769890 0.444909 17 6 0 -3.407407 -0.218017 -1.795943 18 6 0 2.656645 -0.934457 1.064371 19 6 0 -5.260752 -0.965004 0.137149 20 6 0 -4.734538 -0.403547 -2.158101 21 6 0 -3.281055 2.423674 1.445414 22 6 0 2.397081 -1.182604 2.384949 23 6 0 -5.637964 -0.774184 -1.179995 24 6 0 3.953441 -0.572926 0.482733 25 6 0 -2.970377 3.596939 -0.251952 26 6 0 5.120798 -0.537373 1.252848 27 6 0 4.031240 -0.254666 -0.876977 28 6 0 6.331900 -0.191520 0.686084 29 6 0 5.237740 0.091848 -1.455185 30 6 0 6.396814 0.125699 -0.674838 31 6 0 7.646048 0.481592 -1.265307 32 1 0 -1.518437 -1.986327 1.025274 33 1 0 -0.334412 1.113623 1.139823 34 1 0 -1.701167 0.378218 1.996731 35 1 0 -0.098823 -2.050047 -1.675089 36 1 0 -1.754763 -2.608255 -1.388289 37 1 0 -0.394645 -3.447279 -0.632360 38 1 0 -1.022498 1.255020 -1.303302 39 1 0 -2.679157 0.066380 -2.540515 40 1 0 -5.972090 -1.251212 0.896132 41 1 0 -5.068073 -0.265305 -3.175526 42 1 0 -3.649178 1.970919 2.350784 43 1 0 3.071653 -1.160850 3.223303 44 1 0 -3.091764 4.355837 -1.006493 45 1 0 5.088262 -0.786883 2.303836 46 1 0 3.129401 -0.282542 -1.469874 47 1 0 7.228759 -0.167772 1.287746 48 1 0 5.289347 0.337055 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521014 4.240003 6.279423 0.000000 5 N 4.941985 3.367658 6.041169 2.975165 0.000000 6 N 2.557707 5.335703 8.665806 3.075263 4.854502 7 N 5.853858 4.486863 6.286123 2.841857 1.350139 8 N 7.008944 4.507981 5.881385 4.799397 2.183677 9 N 9.329282 12.819180 15.682573 9.469522 11.210183 10 C 3.787836 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344131 2.384609 3.809194 12 C 3.544497 2.883050 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954008 4.145844 6.360434 2.804771 4.993115 15 C 1.743645 4.156815 7.804548 2.977950 4.289309 16 C 5.209065 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249314 9.920274 4.310744 5.660400 19 C 6.519253 2.334272 2.339866 4.850144 4.315252 20 C 7.350512 4.101348 2.349901 4.127034 4.585654 21 C 5.786130 3.395721 5.781114 4.212468 1.339089 22 C 1.710648 5.994121 10.104227 5.030571 5.789295 23 C 7.460992 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622817 11.064995 5.108625 6.659113 25 C 6.973063 4.994424 6.159759 4.057463 2.083801 26 C 4.693866 8.700603 12.364522 6.454508 7.742403 27 C 4.962488 8.054187 10.995999 4.859270 6.820635 28 C 6.064791 9.972727 13.458236 7.381086 8.792285 29 C 6.276922 9.412150 12.207105 6.029309 7.989498 30 C 6.749112 10.296828 13.390823 7.201990 8.906602 31 C 8.172087 11.684907 14.643011 8.430264 10.160584 32 H 2.789242 2.394174 6.058277 3.295624 4.033731 33 H 3.239414 3.871457 7.397466 2.523899 2.072550 34 H 3.183857 2.296481 6.430140 3.339230 2.055263 35 H 4.385287 4.978229 6.914448 2.507559 5.179717 36 H 4.821289 3.967527 5.428296 3.088408 5.112160 37 H 3.909522 4.672830 7.043260 3.829354 5.900394 38 H 5.132312 4.527157 6.305670 0.971603 2.522034 39 H 6.390081 4.478773 4.486769 2.328692 3.894475 40 H 6.937033 2.573825 2.602957 5.817469 4.982536 41 H 8.298027 5.180707 2.588764 4.749503 5.410790 42 H 5.647607 2.985723 5.846995 4.863296 2.123937 43 H 2.442975 6.797374 11.061089 6.059885 6.584586 44 H 7.926621 5.987978 6.569429 4.656258 3.121360 45 H 4.423411 8.665461 12.603992 6.932136 7.926138 46 H 4.890313 7.443436 10.076193 3.965997 6.212977 47 H 6.762499 10.822964 14.448035 8.406522 9.669249 48 H 7.097245 9.893115 12.322255 6.207993 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588683 10.913579 13.000277 0.000000 10 C 3.204398 2.955725 4.401677 10.338439 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573767 2.420059 3.593955 10.422398 1.543450 13 C 4.635001 3.282230 4.147052 11.755473 1.526407 14 C 2.980259 5.376711 6.881279 10.009904 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525886 16 C 5.503995 4.073997 4.243763 12.872228 2.558087 17 C 5.433461 3.601765 4.519716 12.109182 2.540344 18 C 1.375662 6.061306 7.812481 6.845122 4.388414 19 C 6.825725 4.960783 4.704373 14.155469 3.846244 20 C 6.768292 4.568900 4.955907 13.453479 3.829488 21 C 6.079076 2.197296 1.320752 12.471236 3.520476 22 C 2.309125 6.451321 7.900421 7.753214 4.739071 23 C 7.344575 5.142720 5.022165 14.393508 4.310439 24 C 2.447950 6.832032 8.743930 5.378830 5.503000 25 C 6.506018 1.320352 1.352012 12.062898 4.057659 26 C 3.733927 7.965296 9.784195 4.820109 6.772919 27 C 2.819333 6.733094 8.828029 4.820966 5.587063 28 C 4.864440 8.861768 10.769277 3.501764 7.875885 29 C 4.200723 7.768311 9.905329 3.502154 6.878363 30 C 5.055085 8.777190 10.828783 2.586320 7.925822 31 C 6.447672 9.929307 12.006380 1.159471 9.245205 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012042 2.714611 4.196466 9.453201 2.150165 34 H 3.972542 3.295220 3.911232 11.024316 2.194048 35 H 2.725795 5.315891 7.083628 9.203217 2.808864 36 H 4.012508 5.451391 6.766107 10.956121 2.750175 37 H 3.220062 6.383766 7.831216 10.051722 3.485350 38 H 3.786856 2.023475 4.124483 9.705932 1.926969 39 H 5.190634 3.551322 4.893911 11.390050 2.707253 40 H 7.567622 5.763465 5.185405 15.006616 4.704598 41 H 7.498339 5.177001 5.595971 13.842442 4.699245 42 H 6.382249 3.221592 2.148243 13.029380 3.915001 43 H 3.348409 7.280505 8.624430 7.723953 5.746925 44 H 7.236586 2.096538 2.144005 12.309914 4.891406 45 H 4.094354 8.308959 9.962402 5.620155 7.047037 46 H 2.437112 6.042947 8.196199 5.637911 4.827657 47 H 5.827902 9.779879 11.618951 3.482954 8.843857 48 H 4.827374 7.962435 10.164585 3.483763 7.219904 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842443 4.483202 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859854 4.258651 2.213768 19 C 4.437188 4.369027 2.443129 4.853589 5.815358 20 C 4.711231 4.804663 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375213 22 C 3.902108 4.471729 6.136365 4.769362 2.429429 23 C 5.049563 5.067013 2.784050 5.158045 6.496366 24 C 4.918915 5.538018 6.991660 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640070 8.275350 6.579053 4.716045 27 C 5.191282 5.842345 7.011917 5.292850 4.107537 28 C 7.333627 7.783390 9.376164 7.637272 5.959760 29 C 6.549449 7.112647 8.277425 6.556575 5.489251 30 C 7.510472 7.994341 9.381569 7.631571 6.287114 31 C 8.882118 9.323308 10.679011 8.929409 7.695622 32 H 1.090509 2.803564 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167197 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012347 35 H 2.152612 4.158872 3.519316 1.086965 2.718530 36 H 2.163852 4.222285 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727419 38 H 3.217453 2.426808 2.678848 3.754481 3.735700 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154607 5.039805 3.415750 5.645338 6.465167 41 H 5.586178 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859310 3.756706 6.230372 5.514558 43 H 4.933716 5.328013 7.129713 5.814385 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776613 8.535246 6.906693 4.843737 46 H 4.536223 5.281601 6.177576 4.507741 3.699362 47 H 8.271502 8.665047 10.352893 8.619770 6.853693 48 H 7.009063 7.573956 8.532544 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742952 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408846 4.183406 6.832168 4.136894 4.805321 22 C 6.630135 7.218197 1.368531 7.983881 8.491538 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713650 1.466523 9.229003 9.082052 25 C 4.524883 4.138695 7.343680 5.119428 4.769650 26 C 9.089183 9.062416 2.503048 10.450083 10.429771 27 C 8.086095 7.495286 2.473957 9.374121 8.860153 28 C 10.280435 10.050634 3.768628 11.631388 11.428053 29 C 9.401582 8.657406 3.750136 10.671026 10.009287 30 C 10.425306 9.874096 4.258832 11.736601 11.242205 31 C 11.767857 11.088277 5.685661 13.063116 12.444254 32 H 2.762133 3.828106 4.305725 3.979546 4.793994 33 H 4.117597 4.453682 3.625844 5.440117 5.704316 34 H 2.948120 4.201325 4.645743 4.234730 5.203377 35 H 4.561431 3.783869 4.042498 5.577368 4.943087 36 H 3.386640 2.934391 5.317674 4.161634 3.785817 37 H 4.563282 4.567142 4.301574 5.516596 5.516054 38 H 3.950530 2.846106 4.892421 4.996619 4.154607 39 H 3.342941 1.079637 6.516721 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350064 4.695236 7.061123 4.014597 5.210196 43 H 7.542369 8.249847 2.210084 8.887726 9.511553 44 H 5.392709 4.652204 8.082073 5.858650 5.164944 45 H 9.207305 9.450300 2.733279 10.574892 10.795519 46 H 7.330132 6.545253 2.659115 8.569886 7.894924 47 H 11.206152 11.074280 4.641329 12.567710 12.451904 48 H 9.742657 8.743337 4.614766 10.953842 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761731 8.799863 0.000000 24 C 7.889505 2.532270 9.736541 0.000000 25 C 2.086654 7.655513 5.204229 8.115835 0.000000 26 C 8.910444 3.019373 11.032940 1.398951 9.209998 27 C 8.126295 3.764533 9.687891 1.398626 8.015495 28 C 9.991232 4.398999 12.128454 2.417414 10.087848 29 C 9.296276 4.943703 10.913601 2.418031 9.005921 30 C 10.170413 5.203059 12.078943 2.792512 9.998630 31 C 11.424590 6.606480 13.343509 4.219360 11.110389 32 H 4.767751 4.222081 4.827319 5.677456 5.908663 33 H 3.239186 3.779425 6.088763 4.654234 3.879717 34 H 2.642705 4.402557 5.188255 5.930552 4.126456 35 H 6.314928 4.844162 5.705702 4.822751 6.493042 36 H 5.973252 5.788576 4.299588 6.342466 6.424439 37 H 6.864152 4.693255 5.910815 5.330215 7.510000 38 H 3.744632 5.589162 5.043352 5.593861 3.222445 39 H 4.669769 7.182503 3.363347 7.317109 4.217484 40 H 4.587828 8.500842 2.156269 9.957266 5.816610 41 H 5.637121 9.353548 2.136792 9.739877 5.278688 42 H 1.077124 6.819320 4.894615 8.231681 3.143079 43 H 7.507770 1.076271 9.767087 2.938355 8.439200 44 H 3.127449 8.503155 5.729778 8.726134 1.077030 45 H 9.005000 2.721329 11.277818 2.156389 9.523214 46 H 7.544299 4.025676 8.785922 2.139168 7.330825 47 H 10.825740 5.057554 13.115260 3.397044 10.980259 48 H 9.665410 5.881907 11.063431 3.397907 9.161387 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491156 8.366734 33 H 5.700691 4.999862 6.808009 6.231129 7.041193 34 H 6.923213 6.443542 8.159201 7.755395 8.531023 35 H 6.172961 4.573598 7.098131 5.754561 6.922982 36 H 7.650980 6.267268 8.691245 7.496007 8.627382 37 H 6.514727 5.462699 7.588456 6.702702 7.674106 38 H 6.891057 5.291614 7.754825 6.369193 7.531038 39 H 8.694447 6.920972 9.574789 7.990985 9.265933 40 H 11.121555 10.208018 12.351326 11.532250 12.544068 41 H 11.112948 9.385145 12.036481 10.454517 11.740953 42 H 9.187463 8.623253 10.347429 9.848533 10.652755 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823152 8.485912 10.599468 9.368221 10.394094 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358938 3.320351 0.000000 34 H 9.900606 2.562848 1.772888 0.000000 35 H 8.158440 3.051447 4.241231 4.684681 0.000000 36 H 9.896339 2.503583 4.718170 4.514449 1.770872 37 H 8.971588 2.478918 4.893474 4.822192 1.768347 38 H 8.703064 4.021760 2.542109 3.481320 3.451792 39 H 10.411935 4.275012 4.487698 4.651914 3.447658 40 H 13.897054 4.515761 6.118435 4.701824 6.461005 41 H 12.878496 5.762687 6.552193 6.205033 5.489086 42 H 11.953089 4.685812 3.631674 2.541023 6.706776 43 H 6.615914 5.155742 4.595150 5.162656 5.902274 44 H 11.418291 6.842988 4.766720 5.174416 7.102117 45 H 4.570566 6.835339 5.862784 6.895514 6.658324 46 H 4.585395 5.543559 4.556072 5.982335 3.686138 47 H 2.667186 8.938091 7.672380 8.974650 8.124950 48 H 2.667297 8.013399 6.747029 8.315310 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791239 0.000000 39 H 3.055454 4.604980 2.384969 0.000000 40 H 4.984576 6.186024 5.968012 4.938623 0.000000 41 H 4.434147 6.199482 4.709914 2.494029 4.285751 42 H 6.207923 6.989134 4.556786 5.337884 4.230137 43 H 6.830524 5.666491 6.564195 8.234045 9.338800 44 H 7.101544 8.264566 3.739656 4.574157 6.584471 45 H 7.985998 6.764704 7.383915 9.193942 11.159239 46 H 5.410236 4.809978 4.430588 5.916701 9.453753 47 H 9.686113 8.518114 8.764766 10.624368 13.251024 48 H 7.716464 7.080947 6.490666 7.973174 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392409 7.465845 0.000000 44 H 5.474071 4.155702 9.290465 0.000000 45 H 11.551909 9.162452 2.247662 10.213652 0.000000 46 H 8.373060 8.100904 4.775005 7.773814 4.281633 47 H 13.082140 11.137036 4.691920 11.499556 2.448972 48 H 10.396496 10.303201 6.323594 9.415011 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650263974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252069192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003255 -0.000002022 2 9 0.000000409 -0.000003473 -0.000000813 3 9 0.000000185 -0.000000133 -0.000000616 4 8 -0.000000217 0.000001385 0.000000630 5 7 -0.000000546 -0.000001743 0.000003062 6 7 0.000000305 0.000000068 -0.000001412 7 7 -0.000000989 -0.000000332 0.000003820 8 7 -0.000001163 -0.000002484 0.000005021 9 7 -0.000000367 0.000005095 0.000000474 10 6 -0.000000008 -0.000000330 0.000000049 11 6 0.000000461 -0.000000646 -0.000001884 12 6 -0.000000212 -0.000001939 0.000001349 13 6 0.000000078 -0.000000279 -0.000000127 14 6 0.000000670 0.000001036 -0.000003165 15 6 0.000000466 -0.000001070 -0.000001803 16 6 0.000000218 -0.000001858 -0.000000675 17 6 -0.000000152 0.000001373 0.000000053 18 6 0.000000383 -0.000000611 -0.000001289 19 6 0.000000259 -0.000001849 -0.000000772 20 6 -0.000000052 0.000001435 -0.000000036 21 6 -0.000000698 -0.000002902 0.000003705 22 6 0.000000509 -0.000002465 -0.000001681 23 6 0.000000086 -0.000000188 -0.000000426 24 6 0.000000163 0.000000603 -0.000000962 25 6 -0.000001025 -0.000000420 0.000005436 26 6 0.000000294 -0.000000138 -0.000001008 27 6 -0.000000009 0.000002527 -0.000000554 28 6 0.000000114 0.000001090 -0.000000719 29 6 -0.000000093 0.000003612 -0.000000110 30 6 -0.000000082 0.000002930 -0.000000211 31 6 -0.000000472 0.000004081 0.000000269 32 1 0.000000703 -0.000001861 -0.000002442 33 1 -0.000000302 -0.000001642 0.000001641 34 1 0.000000024 -0.000003232 0.000000778 35 1 0.000000483 0.000002234 -0.000002637 36 1 0.000000677 0.000001314 -0.000003258 37 1 0.000001012 0.000000727 -0.000004509 38 1 -0.000000513 0.000001471 0.000001929 39 1 -0.000000242 0.000002592 0.000000428 40 1 0.000000448 -0.000003096 -0.000001089 41 1 -0.000000207 0.000002705 0.000000172 42 1 -0.000000459 -0.000004330 0.000003098 43 1 0.000000586 -0.000003392 -0.000001678 44 1 -0.000001485 0.000000366 0.000006286 45 1 0.000000392 -0.000001527 -0.000001324 46 1 -0.000000066 0.000002967 -0.000000497 47 1 0.000000100 0.000000528 -0.000000667 48 1 -0.000000346 0.000005058 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000026 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= 5.00D-12 DEPred=-3.03D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.35952249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.131107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568441 2.601301 2 9 0 -3.556839 -0.948634 1.732520 3 9 0 -6.924165 -0.956239 -1.508448 4 8 0 -0.782460 0.317871 -1.213056 5 7 0 -2.185521 1.986129 0.811775 6 7 0 1.563812 -1.043259 0.235931 7 7 0 -1.977169 2.728117 -0.296792 8 7 0 -3.799993 3.456467 0.806325 9 7 0 8.661253 0.770459 -1.745192 10 6 0 -1.503147 -0.183674 -0.114875 11 6 0 -0.863788 -1.545502 0.272740 12 6 0 -1.377444 0.813516 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473136 -0.935631 15 6 0 0.492091 -1.363907 0.888207 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407399 -0.218016 -1.795945 18 6 0 2.656647 -0.934452 1.064375 19 6 0 -5.260752 -0.965008 0.137138 20 6 0 -4.734528 -0.403547 -2.158109 21 6 0 -3.281069 2.423669 1.445410 22 6 0 2.397083 -1.182584 2.384955 23 6 0 -5.637959 -0.774186 -1.180007 24 6 0 3.953443 -0.572926 0.482732 25 6 0 -2.970380 3.596939 -0.251951 26 6 0 5.120805 -0.537394 1.252839 27 6 0 4.031235 -0.254650 -0.876975 28 6 0 6.331906 -0.191543 0.686072 29 6 0 5.237734 0.091861 -1.455186 30 6 0 6.396814 0.125693 -0.674847 31 6 0 7.646046 0.481583 -1.265319 32 1 0 -1.518435 -1.986324 1.025285 33 1 0 -0.334419 1.113627 1.139835 34 1 0 -1.701176 0.378218 1.996738 35 1 0 -0.098825 -2.050046 -1.675081 36 1 0 -1.754762 -2.608260 -1.388275 37 1 0 -0.394639 -3.447276 -0.632348 38 1 0 -1.022493 1.255023 -1.303291 39 1 0 -2.679146 0.066383 -2.540513 40 1 0 -5.972093 -1.251218 0.896118 41 1 0 -5.068060 -0.265304 -3.175535 42 1 0 -3.649197 1.970912 2.350777 43 1 0 3.071655 -1.160819 3.223309 44 1 0 -3.091765 4.355838 -1.006491 45 1 0 5.088274 -0.786918 2.303824 46 1 0 3.129392 -0.282511 -1.469866 47 1 0 7.228770 -0.167811 1.287728 48 1 0 5.289336 0.337081 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941975 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075260 4.854512 7 N 5.853845 4.486865 6.286123 2.841858 1.350139 8 N 7.008936 4.507979 5.881377 4.799395 2.183677 9 N 9.329282 12.819187 15.682563 9.469516 11.210194 10 C 3.787831 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544487 2.883051 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804774 4.993115 15 C 1.743645 4.156820 7.804549 2.977946 4.289311 16 C 5.209069 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249322 9.920274 4.310737 5.660406 19 C 6.519260 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127034 4.585652 21 C 5.786123 3.395719 5.781107 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030561 5.789292 23 C 7.460997 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622825 11.064993 5.108619 6.659122 25 C 6.973051 4.994426 6.159758 4.057463 2.083800 26 C 4.693867 8.700617 12.364523 6.454507 7.742423 27 C 4.962487 8.054189 10.995989 4.859258 6.820632 28 C 6.064791 9.972739 13.458235 7.381084 8.792305 29 C 6.276921 9.412153 12.207093 6.029299 7.989498 30 C 6.749112 10.296835 13.390815 7.201984 8.906612 31 C 8.172087 11.684913 14.643001 8.430258 10.160595 32 H 2.789244 2.394175 6.058282 3.295624 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978224 6.914437 2.507559 5.179716 36 H 4.821293 3.967518 5.428291 3.088416 5.112160 37 H 3.909530 4.672828 7.043261 3.829355 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937042 2.573825 2.602958 5.817469 4.982535 41 H 8.298029 5.180707 2.588763 4.749504 5.410788 42 H 5.647604 2.985719 5.846985 4.863294 2.123937 43 H 2.442976 6.797383 11.061093 6.059873 6.584579 44 H 7.926608 5.987979 6.569430 4.656258 3.121360 45 H 4.423413 8.665479 12.603998 6.932137 7.926165 46 H 4.890311 7.443432 10.076179 3.965979 6.212963 47 H 6.762500 10.822980 14.448037 8.406522 9.669274 48 H 7.097244 9.893113 12.322239 6.207980 8.342725 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588682 10.913584 13.000290 0.000000 10 C 3.204401 2.955726 4.401675 10.338439 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573777 2.420058 3.593955 10.422409 1.543450 13 C 4.635002 3.282231 4.147048 11.755469 1.526406 14 C 2.980255 5.376713 6.881275 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073998 4.243760 12.872228 2.558087 17 C 5.433459 3.601765 4.519709 12.109171 2.540345 18 C 1.375662 6.061307 7.812488 6.845121 4.388414 19 C 6.825727 4.960784 4.704367 14.155467 3.846244 20 C 6.768290 4.568900 4.955899 13.453466 3.829487 21 C 6.079087 2.197296 1.320752 12.471251 3.520474 22 C 2.309125 6.451312 7.900419 7.753214 4.739068 23 C 7.344575 5.142720 5.022157 14.393499 4.310439 24 C 2.447950 6.832035 8.743940 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062904 4.057659 26 C 3.733926 7.965310 9.784220 4.820108 6.772924 27 C 2.819334 6.733085 8.828026 4.820966 5.587058 28 C 4.864439 8.861782 10.769301 3.501764 7.875889 29 C 4.200723 7.768305 9.905328 3.502154 6.878359 30 C 5.055084 8.777194 10.828795 2.586319 7.925822 31 C 6.447672 9.929312 12.006393 1.159471 9.245205 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012056 2.714609 4.196467 9.453215 2.150165 34 H 3.972554 3.295220 3.911232 11.024329 2.194048 35 H 2.725793 5.315891 7.083623 9.203213 2.808862 36 H 4.012506 5.451396 6.766103 10.956117 2.750177 37 H 3.220053 6.383767 7.831213 10.051711 3.485351 38 H 3.786856 2.023476 4.124481 9.705927 1.926969 39 H 5.190629 3.551321 4.893904 11.390035 2.707253 40 H 7.567625 5.763467 5.185400 15.006616 4.704597 41 H 7.498335 5.177000 5.595961 13.842425 4.699245 42 H 6.382261 3.221592 2.148243 13.029399 3.914998 43 H 3.348409 7.280492 8.624424 7.723953 5.746921 44 H 7.236591 2.096538 2.144005 12.309917 4.891406 45 H 4.094353 8.308981 9.962436 5.620155 7.047044 46 H 2.437113 6.042925 8.196181 5.637911 4.827647 47 H 5.827901 9.779899 11.618983 3.482953 8.843863 48 H 4.827374 7.962421 10.164574 3.483763 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711233 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431657 5.994501 5.375216 22 C 3.902108 4.471727 6.136365 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538027 6.991659 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147539 6.640087 8.275353 6.579045 4.716045 27 C 5.191281 5.842345 7.011910 5.292851 4.107537 28 C 7.333626 7.783407 9.376166 7.637265 5.959760 29 C 6.549447 7.112649 8.277418 6.556575 5.489251 30 C 7.510470 7.994351 9.381566 7.631566 6.287114 31 C 8.882116 9.323318 10.679007 8.929403 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519309 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645333 6.465171 41 H 5.586180 5.717899 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756700 6.230367 5.514562 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010662 45 H 6.334651 6.776636 8.535253 6.906683 4.843737 46 H 4.536222 5.281592 6.177564 4.507748 3.699362 47 H 8.271501 8.665068 10.352898 8.619761 6.853692 48 H 7.009062 7.573954 8.532534 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183401 6.832176 4.136889 4.805314 22 C 6.630140 7.218194 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713644 1.466523 9.229005 9.082046 25 C 4.524885 4.138694 7.343681 5.119429 4.769648 26 C 9.089191 9.062414 2.503048 10.450089 10.429769 27 C 8.086091 7.495273 2.473957 9.374116 8.860140 28 C 10.280441 10.050630 3.768628 11.631393 11.428048 29 C 9.401578 8.657393 3.750135 10.671020 10.009273 30 C 10.425307 9.874086 4.258832 11.736600 11.242195 31 C 11.767858 11.088266 5.685660 13.063114 12.444242 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625852 5.440117 5.704315 34 H 2.948121 4.201325 4.645753 4.234731 5.203377 35 H 4.561424 3.783861 4.042498 5.577359 4.943078 36 H 3.386632 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695228 7.061136 4.014589 5.210187 43 H 7.542374 8.249844 2.210084 8.887733 9.511552 44 H 5.392710 4.652204 8.082072 5.858651 5.164943 45 H 9.207317 9.450302 2.733279 10.574903 10.795520 46 H 7.330123 6.545236 2.659114 8.569876 7.894907 47 H 11.206161 11.074278 4.641329 12.567718 12.451902 48 H 9.742649 8.743320 4.614765 10.953832 10.057210 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761725 8.799866 0.000000 24 C 7.889517 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204229 8.115840 0.000000 26 C 8.910469 3.019374 11.032942 1.398951 9.210015 27 C 8.126294 3.764533 9.687882 1.398626 8.015486 28 C 9.991257 4.399000 12.128454 2.417414 10.087865 29 C 9.296278 4.943702 10.913590 2.418030 9.005914 30 C 10.170428 5.203059 12.078937 2.792512 9.998636 31 C 11.424605 6.606479 13.343501 4.219359 11.110395 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779420 6.088763 4.654246 3.879716 34 H 2.642706 4.402561 5.188256 5.930565 4.126456 35 H 6.314924 4.844166 5.705692 4.822749 6.493040 36 H 5.973248 5.788578 4.299584 6.342464 6.424442 37 H 6.864150 4.693257 5.910816 5.330207 7.510001 38 H 3.744630 5.589149 5.043353 5.593854 3.222445 39 H 4.669764 7.182496 3.363348 7.317100 4.217483 40 H 4.587824 8.500850 2.156269 9.957270 5.816611 41 H 5.637113 9.353545 2.136792 9.739869 5.278686 42 H 1.077124 6.819326 4.894606 8.231697 3.143079 43 H 7.507768 1.076271 9.767090 2.938355 8.439187 44 H 3.127448 8.503145 5.729778 8.726136 1.077030 45 H 9.005034 2.721331 11.277824 2.156389 9.523240 46 H 7.544286 4.025674 8.785909 2.139168 7.330803 47 H 10.825772 5.057556 13.115262 3.397043 10.980283 48 H 9.665404 5.881906 11.063416 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700712 4.999864 6.808030 6.231134 7.041206 34 H 6.923233 6.443546 8.159221 7.755401 8.531036 35 H 6.172955 4.573600 7.098125 5.754562 6.922979 36 H 7.650973 6.267270 8.691239 7.496007 8.627379 37 H 6.514712 5.462698 7.588441 6.702700 7.674096 38 H 6.891057 5.291600 7.754825 6.369180 7.531032 39 H 8.694441 6.920956 9.574781 7.990968 9.265920 40 H 11.121564 10.208016 12.351333 11.532246 12.544069 41 H 11.112943 9.385130 12.036473 10.454499 11.740939 42 H 9.187492 8.623256 10.347458 9.848540 10.652773 43 H 2.910400 4.307466 4.243384 5.305603 5.282747 44 H 9.823167 8.485900 10.599482 9.368211 10.394097 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358952 3.320348 0.000000 34 H 9.900619 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822192 1.768347 38 H 8.703058 4.021760 2.542106 3.481320 3.451792 39 H 10.411921 4.275016 4.487696 4.651914 3.447651 40 H 13.897054 4.515765 6.118435 4.701825 6.460996 41 H 12.878480 5.762693 6.552192 6.205033 5.489076 42 H 11.953107 4.685808 3.631676 2.541024 6.706771 43 H 6.615914 5.155744 4.595140 5.162657 5.902279 44 H 11.418294 6.842989 4.766718 5.174416 7.102116 45 H 4.570566 6.835338 5.862810 6.895540 6.658316 46 H 4.585395 5.543559 4.556065 5.982331 3.686146 47 H 2.667186 8.938090 7.672404 8.974674 8.124942 48 H 2.667297 8.013399 6.747029 8.315311 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055462 4.604983 2.384970 0.000000 40 H 4.984566 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207915 6.989130 4.556784 5.337878 4.230129 43 H 6.830526 5.666496 6.564179 8.234038 9.338810 44 H 7.101548 8.264567 3.739656 4.574156 6.584473 45 H 7.985989 6.764684 7.383920 9.193940 11.159253 46 H 5.410242 4.809986 4.430565 5.916681 9.453745 47 H 9.686104 8.518095 8.764769 10.624362 13.251034 48 H 7.716467 7.080949 6.490649 7.973153 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128128 0.000000 43 H 10.392406 7.465849 0.000000 44 H 5.474070 4.155701 9.290450 0.000000 45 H 11.551908 9.162491 2.247667 10.213675 0.000000 46 H 8.373041 8.100894 4.775003 7.773788 4.281633 47 H 13.082134 11.137072 4.691923 11.499577 2.448973 48 H 10.396474 10.303200 6.323592 9.414991 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651941690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253746812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003373 -0.000002037 2 9 0.000000406 -0.000003466 -0.000000919 3 9 0.000000174 -0.000000137 -0.000000589 4 8 -0.000000214 0.000001354 0.000000599 5 7 -0.000000571 -0.000001887 0.000003010 6 7 0.000000370 0.000000212 -0.000001335 7 7 -0.000000787 0.000000039 0.000003998 8 7 -0.000000754 -0.000002095 0.000005225 9 7 -0.000000374 0.000005124 0.000000475 10 6 0.000000146 -0.000000332 -0.000000047 11 6 0.000000475 -0.000000614 -0.000001881 12 6 -0.000000200 -0.000001901 0.000001352 13 6 0.000000095 -0.000000267 -0.000000168 14 6 0.000000677 0.000000996 -0.000003171 15 6 0.000000552 -0.000000985 -0.000001768 16 6 0.000000189 -0.000001887 -0.000000397 17 6 -0.000000152 0.000001359 0.000000013 18 6 0.000000275 -0.000000630 -0.000001487 19 6 0.000000284 -0.000001832 -0.000000789 20 6 -0.000000114 0.000001414 -0.000000010 21 6 -0.000000899 -0.000002996 0.000003669 22 6 0.000000576 -0.000002442 -0.000001674 23 6 0.000000128 -0.000000167 -0.000000545 24 6 0.000000209 0.000000585 -0.000000924 25 6 -0.000001491 -0.000000863 0.000005100 26 6 0.000000164 -0.000000094 -0.000001023 27 6 -0.000000014 0.000002429 -0.000000488 28 6 0.000000057 0.000001079 -0.000000601 29 6 -0.000000195 0.000003601 -0.000000155 30 6 -0.000000075 0.000002965 -0.000000256 31 6 -0.000000366 0.000004055 0.000000228 32 1 0.000000640 -0.000001891 -0.000002412 33 1 -0.000000266 -0.000001653 0.000001680 34 1 -0.000000020 -0.000003267 0.000000810 35 1 0.000000480 0.000002246 -0.000002638 36 1 0.000000670 0.000001328 -0.000003266 37 1 0.000001000 0.000000738 -0.000004505 38 1 -0.000000556 0.000001424 0.000001943 39 1 -0.000000240 0.000002595 0.000000444 40 1 0.000000431 -0.000003099 -0.000001081 41 1 -0.000000180 0.000002702 0.000000192 42 1 -0.000000449 -0.000004359 0.000003112 43 1 0.000000605 -0.000003413 -0.000001663 44 1 -0.000001460 0.000000373 0.000006300 45 1 0.000000404 -0.000001510 -0.000001341 46 1 -0.000000042 0.000002953 -0.000000499 47 1 0.000000131 0.000000548 -0.000000651 48 1 -0.000000334 0.000005040 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000042 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= -3.23D-11 DEPred=-5.13D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.71180842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.418302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568477 2.601284 2 9 0 -3.556830 -0.948629 1.732523 3 9 0 -6.924178 -0.956220 -1.508420 4 8 0 -0.782465 0.317861 -1.213072 5 7 0 -2.185504 1.986126 0.811771 6 7 0 1.563808 -1.043263 0.235921 7 7 0 -1.977164 2.728109 -0.296801 8 7 0 -3.799963 3.456478 0.806344 9 7 0 8.661252 0.770490 -1.745166 10 6 0 -1.503146 -0.183681 -0.114887 11 6 0 -0.863792 -1.545512 0.272723 12 6 0 -1.377431 0.813508 1.056458 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773887 -2.473141 -0.935651 15 6 0 0.492088 -1.363922 0.888192 16 6 0 -3.929419 -0.769887 0.444910 17 6 0 -3.407410 -0.218017 -1.795943 18 6 0 2.656642 -0.934463 1.064367 19 6 0 -5.260754 -0.964995 0.137154 20 6 0 -4.734543 -0.403542 -2.158098 21 6 0 -3.281038 2.423676 1.445422 22 6 0 2.397077 -1.182611 2.384945 23 6 0 -5.637969 -0.774174 -1.179989 24 6 0 3.953438 -0.572927 0.482732 25 6 0 -2.970369 3.596938 -0.251948 26 6 0 5.120789 -0.537349 1.252854 27 6 0 4.031244 -0.254688 -0.876983 28 6 0 6.331891 -0.191490 0.686094 29 6 0 5.237743 0.091830 -1.455187 30 6 0 6.396812 0.125708 -0.674833 31 6 0 7.646045 0.481606 -1.265298 32 1 0 -1.518439 -1.986335 1.025266 33 1 0 -0.334404 1.113614 1.139816 34 1 0 -1.701158 0.378211 1.996728 35 1 0 -0.098826 -2.050052 -1.675098 36 1 0 -1.754767 -2.608257 -1.388298 37 1 0 -0.394651 -3.447285 -0.632371 38 1 0 -1.022498 1.255014 -1.303306 39 1 0 -2.679161 0.066377 -2.540517 40 1 0 -5.972092 -1.251200 0.896139 41 1 0 -5.068081 -0.265298 -3.175522 42 1 0 -3.649156 1.970925 2.350796 43 1 0 3.071648 -1.160857 3.223300 44 1 0 -3.091759 4.355835 -1.006489 45 1 0 5.088249 -0.786840 2.303847 46 1 0 3.129409 -0.282583 -1.469886 47 1 0 7.228746 -0.167722 1.287762 48 1 0 5.289355 0.337021 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521014 4.240003 6.279423 0.000000 5 N 4.941980 3.367656 6.041168 2.975166 0.000000 6 N 2.557707 5.335702 8.665808 3.075263 4.854497 7 N 5.853857 4.486859 6.286116 2.841857 1.350139 8 N 7.008937 4.507981 5.881391 4.799401 2.183677 9 N 9.329282 12.819174 15.682577 9.469520 11.210166 10 C 3.787834 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145848 6.360439 2.804769 4.993115 15 C 1.743645 4.156814 7.804548 2.977951 4.289307 16 C 5.209061 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249309 9.920273 4.310743 5.660390 19 C 6.519250 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101349 2.349901 4.127035 4.585655 21 C 5.786122 3.395723 5.781121 4.212472 1.339089 22 C 1.710648 5.994115 10.104224 5.030570 5.789285 23 C 7.460989 3.583895 1.339904 4.976902 4.848286 24 C 3.971890 7.622812 11.064996 5.108624 6.659101 25 C 6.973060 4.994421 6.159755 4.057465 2.083801 26 C 4.693865 8.700593 12.364519 6.454502 7.742377 27 C 4.962488 8.054188 10.996005 4.859276 6.820637 28 C 6.064790 9.972717 13.458235 7.381080 8.792260 29 C 6.276922 9.412150 12.207112 6.029314 7.989497 30 C 6.749111 10.296823 13.390826 7.201989 8.906587 31 C 8.172086 11.684901 14.643014 8.430263 10.160569 32 H 2.789241 2.394177 6.058277 3.295624 4.033732 33 H 3.239411 3.871457 7.397465 2.523898 2.072550 34 H 3.183850 2.296481 6.430140 3.339230 2.055263 35 H 4.385288 4.978233 6.914454 2.507557 5.179717 36 H 4.821289 3.967534 5.428303 3.088405 5.112161 37 H 3.909524 4.672834 7.043266 3.829353 5.900394 38 H 5.132311 4.527156 6.305669 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894478 40 H 6.937029 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410791 42 H 5.647597 2.985729 5.847008 4.863300 2.123937 43 H 2.442975 6.797366 11.061085 6.059884 6.584575 44 H 7.926619 5.987973 6.569422 4.656259 3.121360 45 H 4.423410 8.665447 12.603986 6.932126 7.926103 46 H 4.890314 7.443442 10.076204 3.966011 6.212994 47 H 6.762497 10.822951 14.448032 8.406513 9.669215 48 H 7.097246 9.893118 12.322265 6.208002 8.342740 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588683 10.913566 13.000255 0.000000 10 C 3.204397 2.955724 4.401681 10.338436 0.000000 11 C 2.479284 4.452841 5.824582 10.008107 1.553576 12 C 3.573762 2.420059 3.593955 10.422385 1.543451 13 C 4.635001 3.282226 4.147058 11.755472 1.526407 14 C 2.980260 5.376709 6.881284 10.009911 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503995 4.073992 4.243767 12.872226 2.558087 17 C 5.433463 3.601762 4.519724 12.109184 2.540345 18 C 1.375662 6.061301 7.812470 6.845122 4.388411 19 C 6.825726 4.960776 4.704376 14.155469 3.846244 20 C 6.768294 4.568895 4.955916 13.453483 3.829488 21 C 6.079071 2.197296 1.320752 12.471214 3.520479 22 C 2.309125 6.451316 7.900408 7.753213 4.739068 23 C 7.344577 5.142713 5.022171 14.393510 4.310439 24 C 2.447950 6.832024 8.743916 5.378830 5.502997 25 C 6.506016 1.320352 1.352012 12.062882 4.057660 26 C 3.733928 7.965274 9.784164 4.820108 6.772911 27 C 2.819334 6.733101 8.828032 4.820966 5.587066 28 C 4.864441 8.861746 10.769244 3.501764 7.875878 29 C 4.200724 7.768315 9.905328 3.502154 6.878365 30 C 5.055085 8.777179 10.828765 2.586319 7.925819 31 C 6.447673 9.929296 12.006360 1.159471 9.245202 32 H 3.318539 4.917750 5.905717 10.904197 2.133013 33 H 3.012035 2.714613 4.196465 9.453184 2.150165 34 H 3.972536 3.295220 3.911231 11.024301 2.194048 35 H 2.725797 5.315889 7.083632 9.203224 2.808864 36 H 4.012510 5.451388 6.766114 10.956128 2.750175 37 H 3.220065 6.383764 7.831220 10.051733 3.485350 38 H 3.786856 2.023475 4.124486 9.705927 1.926968 39 H 5.190636 3.551320 4.893920 11.390054 2.707253 40 H 7.567623 5.763458 5.185406 15.006614 4.704598 41 H 7.498342 5.176996 5.595981 13.842448 4.699246 42 H 6.382243 3.221592 2.148243 13.029355 3.915006 43 H 3.348409 7.280499 8.624414 7.723952 5.746921 44 H 7.236585 2.096538 2.144005 12.309899 4.891406 45 H 4.094356 8.308928 9.962358 5.620154 7.047025 46 H 2.437112 6.042969 8.196219 5.637911 4.827667 47 H 5.827903 9.779849 11.618908 3.482954 8.843846 48 H 4.827374 7.962449 10.164595 3.483763 7.219909 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842448 4.483202 17 C 3.537177 3.649802 1.392184 3.572273 4.870705 18 C 3.659718 4.396500 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853595 5.815358 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792991 2.523421 3.431668 5.994509 5.375210 22 C 3.902107 4.471720 6.136362 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158050 6.496366 24 C 4.918915 5.538008 6.991659 5.288689 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640049 8.275344 6.579062 4.716045 27 C 5.191283 5.842345 7.011921 5.292850 4.107538 28 C 7.333628 7.783370 9.376159 7.637282 5.959760 29 C 6.549450 7.112645 8.277429 6.556577 5.489252 30 C 7.510473 7.994329 9.381568 7.631577 6.287115 31 C 8.882119 9.323295 10.679010 8.929415 7.695622 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623850 34 H 2.715526 1.085537 2.893331 4.193910 3.012343 35 H 2.152612 4.158871 3.519319 1.086965 2.718530 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727420 38 H 3.217452 2.426807 2.678847 3.754479 3.735700 39 H 3.715921 3.897555 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645345 6.465167 41 H 5.586178 5.717900 3.413973 5.322752 6.973967 42 H 4.943882 2.859311 3.756716 6.230379 5.514555 43 H 4.933715 5.328004 7.129709 5.814387 3.485412 44 H 6.436312 4.443282 4.780869 7.211967 7.010663 45 H 6.334653 6.776585 8.535237 6.906706 4.843738 46 H 4.536223 5.281613 6.177586 4.507734 3.699363 47 H 8.271503 8.665021 10.352885 8.619783 6.853693 48 H 7.009064 7.573960 8.532552 6.864854 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742952 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408851 4.183415 6.832155 4.136899 4.805330 22 C 6.630130 7.218195 1.368531 7.983877 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885408 7.713651 1.466523 9.229002 9.082053 25 C 4.524881 4.138696 7.343672 5.119423 4.769649 26 C 9.089176 9.062413 2.503048 10.450077 10.429769 27 C 8.086098 7.495292 2.473957 9.374125 8.860160 28 C 10.280428 10.050632 3.768628 11.631383 11.428052 29 C 9.401585 8.657413 3.750136 10.671030 10.009295 30 C 10.425304 9.874098 4.258832 11.736601 11.242208 31 C 11.767855 11.088279 5.685661 13.063115 12.444258 32 H 2.762134 3.828104 4.305725 3.979547 4.793993 33 H 4.117596 4.453683 3.625833 5.440117 5.704316 34 H 2.948120 4.201326 4.645733 4.234730 5.203378 35 H 4.561436 3.783872 4.042501 5.577374 4.943092 36 H 3.386646 2.934392 5.317676 4.161641 3.785820 37 H 4.563286 4.567143 4.301579 5.516601 5.516057 38 H 3.950528 2.846106 4.892418 4.996617 4.154607 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636183 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350074 4.695248 7.061109 4.014609 5.210210 43 H 7.542364 8.249845 2.210084 8.887721 9.511550 44 H 5.392705 4.652203 8.082067 5.858643 5.164941 45 H 9.207294 9.450294 2.733279 10.574883 10.795513 46 H 7.330140 6.545264 2.659115 8.569894 7.894936 47 H 11.206143 11.074276 4.641328 12.567702 12.451901 48 H 9.742663 8.743347 4.614766 10.953850 10.057240 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761738 8.799860 0.000000 24 C 7.889490 2.532270 9.736541 0.000000 25 C 2.086654 7.655505 5.204226 8.115826 0.000000 26 C 8.910413 3.019371 11.032937 1.398951 9.209973 27 C 8.126295 3.764534 9.687897 1.398626 8.015501 28 C 9.991201 4.398998 12.128452 2.417414 10.087822 29 C 9.296273 4.943703 10.913607 2.418031 9.005924 30 C 10.170395 5.203059 12.078945 2.792512 9.998617 31 C 11.424570 6.606478 13.343511 4.219359 11.110374 32 H 4.767755 4.222081 4.827319 5.677456 5.908664 33 H 3.239184 3.779416 6.088763 4.654221 3.879718 34 H 2.642705 4.402546 5.188256 5.930540 4.126456 35 H 6.314932 4.844165 5.705708 4.822755 6.493043 36 H 5.973260 5.788578 4.299594 6.342470 6.424439 37 H 6.864156 4.693260 5.910820 5.330222 7.510001 38 H 3.744635 5.589159 5.043351 5.593857 3.222447 39 H 4.669778 7.182502 3.363347 7.317111 4.217488 40 H 4.587831 8.500837 2.156269 9.957264 5.816604 41 H 5.637130 9.353547 2.136792 9.739880 5.278688 42 H 1.077124 6.819302 4.894629 8.231663 3.143079 43 H 7.507753 1.076271 9.767083 2.938355 8.439190 44 H 3.127449 8.503148 5.729772 8.726126 1.077030 45 H 9.004958 2.721326 11.277811 2.156389 9.523177 46 H 7.544315 4.025677 8.785933 2.139168 7.330848 47 H 10.825699 5.057552 13.115255 3.397043 10.980223 48 H 9.665416 5.881908 11.063441 3.397907 9.161401 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700666 4.999861 6.807985 6.231124 7.041177 34 H 6.923191 6.443540 8.159180 7.755391 8.531009 35 H 6.172970 4.573598 7.098141 5.754563 6.922989 36 H 7.650988 6.267268 8.691254 7.496008 8.627388 37 H 6.514744 5.462697 7.588473 6.702703 7.674116 38 H 6.891045 5.291621 7.754813 6.369198 7.531033 39 H 8.694445 6.920980 9.574789 7.990993 9.265937 40 H 11.121548 10.208022 12.351320 11.532253 12.544066 41 H 11.112948 9.385153 12.036482 10.454526 11.740958 42 H 9.187429 8.623250 10.347395 9.848527 10.652733 43 H 2.910395 4.307468 4.243380 5.305604 5.282746 44 H 9.823128 8.485921 10.599443 9.368227 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358922 3.320353 0.000000 34 H 9.900592 2.562850 1.772888 0.000000 35 H 8.158447 3.051447 4.241228 4.684681 0.000000 36 H 9.896345 2.503584 4.718168 4.514451 1.770872 37 H 8.971598 2.478918 4.893473 4.822192 1.768348 38 H 8.703059 4.021759 2.542108 3.481320 3.451790 39 H 10.411939 4.275010 4.487698 4.651915 3.447659 40 H 13.897053 4.515763 6.118435 4.701824 6.461011 41 H 12.878502 5.762686 6.552193 6.205034 5.489090 42 H 11.953065 4.685817 3.631671 2.541023 6.706781 43 H 6.615913 5.155741 4.595140 5.162644 5.902277 44 H 11.418278 6.842988 4.766721 5.174416 7.102118 45 H 4.570566 6.835341 5.862752 6.895485 6.658336 46 H 4.585395 5.543559 4.556085 5.982344 3.686130 47 H 2.667186 8.938093 7.672349 8.974623 8.124962 48 H 2.667297 8.013399 6.747032 8.315311 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932976 4.791238 0.000000 39 H 3.055451 4.604979 2.384969 0.000000 40 H 4.984584 6.186030 5.968010 4.938623 0.000000 41 H 4.434149 6.199484 4.709913 2.494029 4.285751 42 H 6.207934 6.989140 4.556789 5.337896 4.230147 43 H 6.830526 5.666496 6.564193 8.234044 9.338794 44 H 7.101543 8.264566 3.739657 4.574159 6.584463 45 H 7.986010 6.764727 7.383897 9.193938 11.159229 46 H 5.410230 4.809965 4.430607 5.916714 9.453761 47 H 9.686124 8.518135 8.764749 10.624365 13.251015 48 H 7.716462 7.080943 6.490678 7.973185 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128151 0.000000 43 H 10.392407 7.465824 0.000000 44 H 5.474069 4.155702 9.290457 0.000000 45 H 11.551905 9.162407 2.247657 10.213616 0.000000 46 H 8.373072 8.100916 4.775007 7.773840 4.281633 47 H 13.082139 11.136992 4.691917 11.499521 2.448972 48 H 10.396509 10.303205 6.323594 9.415028 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653061107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254866332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2857 1170. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003218 -0.000002008 2 9 0.000000417 -0.000003488 -0.000000854 3 9 0.000000131 -0.000000142 -0.000000644 4 8 -0.000000260 0.000001444 0.000000618 5 7 -0.000000653 -0.000001739 0.000003102 6 7 0.000000240 0.000000119 -0.000001428 7 7 -0.000001059 -0.000000508 0.000003808 8 7 -0.000001398 -0.000002656 0.000004974 9 7 -0.000000396 0.000005049 0.000000505 10 6 -0.000000123 -0.000000298 0.000000079 11 6 0.000000527 -0.000000828 -0.000001907 12 6 -0.000000183 -0.000001895 0.000001344 13 6 0.000000066 -0.000000280 -0.000000135 14 6 0.000000653 0.000001080 -0.000003109 15 6 0.000000414 -0.000001067 -0.000001808 16 6 0.000000309 -0.000001780 -0.000000756 17 6 -0.000000087 0.000001357 0.000000149 18 6 0.000000414 -0.000000596 -0.000001251 19 6 0.000000254 -0.000001866 -0.000000764 20 6 -0.000000018 0.000001455 -0.000000053 21 6 -0.000000533 -0.000002839 0.000003669 22 6 0.000000488 -0.000002496 -0.000001626 23 6 0.000000124 -0.000000210 -0.000000337 24 6 0.000000152 0.000000585 -0.000000982 25 6 -0.000000801 -0.000000253 0.000005549 26 6 0.000000302 -0.000000068 -0.000000954 27 6 -0.000000024 0.000002465 -0.000000556 28 6 0.000000129 0.000001060 -0.000000711 29 6 -0.000000094 0.000003650 -0.000000142 30 6 -0.000000098 0.000002890 -0.000000179 31 6 -0.000000351 0.000004178 0.000000171 32 1 0.000000692 -0.000001853 -0.000002463 33 1 -0.000000289 -0.000001662 0.000001649 34 1 0.000000025 -0.000003206 0.000000763 35 1 0.000000474 0.000002231 -0.000002634 36 1 0.000000680 0.000001319 -0.000003261 37 1 0.000001010 0.000000722 -0.000004506 38 1 -0.000000516 0.000001485 0.000001876 39 1 -0.000000245 0.000002602 0.000000429 40 1 0.000000447 -0.000003099 -0.000001095 41 1 -0.000000215 0.000002702 0.000000164 42 1 -0.000000454 -0.000004324 0.000003054 43 1 0.000000575 -0.000003425 -0.000001697 44 1 -0.000001504 0.000000395 0.000006262 45 1 0.000000392 -0.000001548 -0.000001331 46 1 -0.000000082 0.000002986 -0.000000491 47 1 0.000000104 0.000000510 -0.000000676 48 1 -0.000000343 0.000005057 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000047 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= 7.28D-12 DEPred=-1.42D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.05961892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 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-0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.316301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568438 2.601299 2 9 0 -3.556838 -0.948638 1.732519 3 9 0 -6.924165 -0.956239 -1.508447 4 8 0 -0.782462 0.317876 -1.213055 5 7 0 -2.185524 1.986129 0.811778 6 7 0 1.563813 -1.043257 0.235929 7 7 0 -1.977174 2.728118 -0.296787 8 7 0 -3.800001 3.456463 0.806329 9 7 0 8.661259 0.770449 -1.745191 10 6 0 -1.503147 -0.183672 -0.114875 11 6 0 -0.863787 -1.545500 0.272737 12 6 0 -1.377445 0.813517 1.056471 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773881 -2.473131 -0.935635 15 6 0 0.492092 -1.363905 0.888205 16 6 0 -3.929419 -0.769894 0.444904 17 6 0 -3.407400 -0.218012 -1.795944 18 6 0 2.656648 -0.934451 1.064373 19 6 0 -5.260751 -0.965010 0.137138 20 6 0 -4.734529 -0.403544 -2.158108 21 6 0 -3.281074 2.423665 1.445413 22 6 0 2.397083 -1.182582 2.384954 23 6 0 -5.637959 -0.774186 -1.180006 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970386 3.596939 -0.251944 26 6 0 5.120804 -0.537382 1.252842 27 6 0 4.031241 -0.254664 -0.876979 28 6 0 6.331906 -0.191534 0.686074 29 6 0 5.237740 0.091844 -1.455189 30 6 0 6.396818 0.125688 -0.674847 31 6 0 7.646051 0.481575 -1.265318 32 1 0 -1.518433 -1.986324 1.025281 33 1 0 -0.334421 1.113629 1.139836 34 1 0 -1.701177 0.378217 1.996739 35 1 0 -0.098825 -2.050039 -1.675085 36 1 0 -1.754761 -2.608256 -1.388278 37 1 0 -0.394636 -3.447272 -0.632354 38 1 0 -1.022496 1.255028 -1.303289 39 1 0 -2.679147 0.066389 -2.540512 40 1 0 -5.972092 -1.251222 0.896117 41 1 0 -5.068061 -0.265299 -3.175534 42 1 0 -3.649202 1.970905 2.350779 43 1 0 3.071655 -1.160818 3.223308 44 1 0 -3.091772 4.355839 -1.006484 45 1 0 5.088271 -0.786895 2.303829 46 1 0 3.129399 -0.282534 -1.469872 47 1 0 7.228768 -0.167793 1.287733 48 1 0 5.289345 0.337054 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521003 4.240003 6.279422 0.000000 5 N 4.941972 3.367658 6.041166 2.975165 0.000000 6 N 2.557707 5.335710 8.665806 3.075263 4.854515 7 N 5.853843 4.486865 6.286122 2.841858 1.350139 8 N 7.008933 4.507978 5.881371 4.799395 2.183677 9 N 9.329282 12.819190 15.682567 9.469522 11.210204 10 C 3.787829 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344133 2.384610 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822972 14 C 3.954014 4.145838 6.360430 2.804774 4.993114 15 C 1.743646 4.156819 7.804549 2.977946 4.289312 16 C 5.209067 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626490 18 C 2.533757 6.249322 9.920274 4.310740 5.660408 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585650 21 C 5.786120 3.395718 5.781103 4.212466 1.339089 22 C 1.710648 5.994129 10.104230 5.030561 5.789292 23 C 7.460995 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622826 11.064994 5.108623 6.659127 25 C 6.973049 4.994426 6.159756 4.057463 2.083800 26 C 4.693867 8.700615 12.364523 6.454507 7.742421 27 C 4.962488 8.054193 10.995993 4.859267 6.820647 28 C 6.064791 9.972739 13.458236 7.381086 8.792306 29 C 6.276922 9.412157 12.207098 6.029308 7.989513 30 C 6.749112 10.296837 13.390819 7.201990 8.906621 31 C 8.172087 11.684916 14.643005 8.430264 10.160604 32 H 2.789244 2.394174 6.058282 3.295625 4.033730 33 H 3.239397 3.871458 7.397464 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978223 6.914436 2.507559 5.179716 36 H 4.821293 3.967517 5.428290 3.088416 5.112160 37 H 3.909532 4.672828 7.043261 3.829355 5.900394 38 H 5.132297 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328691 3.894472 40 H 6.937040 2.573825 2.602958 5.817468 4.982534 41 H 8.298028 5.180707 2.588763 4.749503 5.410786 42 H 5.647601 2.985717 5.846980 4.863293 2.123937 43 H 2.442975 6.797381 11.061093 6.059874 6.584579 44 H 7.926606 5.987980 6.569428 4.656258 3.121360 45 H 4.423412 8.665475 12.603996 6.932135 7.926157 46 H 4.890312 7.443438 10.076185 3.965993 6.212984 47 H 6.762500 10.822978 14.448037 8.406522 9.669271 48 H 7.097244 9.893119 12.322245 6.207991 8.342746 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588683 10.913597 13.000304 0.000000 10 C 3.204403 2.955726 4.401674 10.338444 0.000000 11 C 2.479284 4.452842 5.824578 10.008105 1.553577 12 C 3.573780 2.420059 3.593955 10.422416 1.543450 13 C 4.635003 3.282230 4.147046 11.755474 1.526406 14 C 2.980254 5.376713 6.881274 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073998 4.243757 12.872232 2.558087 17 C 5.433461 3.601764 4.519705 12.109176 2.540344 18 C 1.375662 6.061310 7.812491 6.845122 4.388415 19 C 6.825728 4.960783 4.704363 14.155470 3.846243 20 C 6.768291 4.568898 4.955894 13.453471 3.829487 21 C 6.079090 2.197296 1.320752 12.471263 3.520473 22 C 2.309125 6.451313 7.900420 7.753214 4.739068 23 C 7.344576 5.142719 5.022152 14.393504 4.310438 24 C 2.447950 6.832041 8.743947 5.378830 5.503003 25 C 6.506028 1.320352 1.352012 12.062918 4.057659 26 C 3.733927 7.965309 9.784219 4.820108 6.772924 27 C 2.819334 6.733102 8.828042 4.820966 5.587065 28 C 4.864440 8.861783 10.769303 3.501763 7.875890 29 C 4.200724 7.768322 9.905347 3.502154 6.878366 30 C 5.055084 8.777204 10.828807 2.586319 7.925826 31 C 6.447672 9.929323 12.006406 1.159471 9.245209 32 H 3.318538 4.917751 5.905711 10.904194 2.133013 33 H 3.012059 2.714609 4.196467 9.453222 2.150165 34 H 3.972555 3.295220 3.911232 11.024335 2.194048 35 H 2.725794 5.315890 7.083621 9.203213 2.808861 36 H 4.012506 5.451395 6.766101 10.956117 2.750177 37 H 3.220051 6.383767 7.831212 10.051707 3.485351 38 H 3.786859 2.023476 4.124481 9.705936 1.926969 39 H 5.190631 3.551320 4.893901 11.390041 2.707253 40 H 7.567626 5.763466 5.185397 15.006619 4.704597 41 H 7.498337 5.176998 5.595956 13.842430 4.699245 42 H 6.382264 3.221592 2.148243 13.029410 3.914997 43 H 3.348409 7.280493 8.624426 7.723953 5.746921 44 H 7.236595 2.096538 2.144005 12.309932 4.891406 45 H 4.094354 8.308973 9.962427 5.620154 7.047042 46 H 2.437113 6.042950 8.196205 5.637911 4.827657 47 H 5.827902 9.779896 11.618981 3.482953 8.843862 48 H 4.827374 7.962445 10.164599 3.483763 7.219906 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396517 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792986 2.523421 3.431655 5.994500 5.375216 22 C 3.902108 4.471727 6.136364 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538031 6.991661 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640086 8.275353 6.579048 4.716045 27 C 5.191282 5.842356 7.011916 5.292847 4.107537 28 C 7.333627 7.783407 9.376167 7.637266 5.959760 29 C 6.549448 7.112660 8.277424 6.556571 5.489251 30 C 7.510471 7.994357 9.381570 7.631565 6.287114 31 C 8.882117 9.323324 10.679011 8.929402 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735696 39 H 3.715924 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943875 2.859311 3.756697 6.230365 5.514562 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436314 4.443281 4.780872 7.211968 7.010663 45 H 6.334652 6.776629 8.535251 6.906688 4.843737 46 H 4.536222 5.281608 6.177572 4.507740 3.699362 47 H 8.271502 8.665065 10.352897 8.619764 6.853693 48 H 7.009063 7.573968 8.532541 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408840 4.183398 6.832179 4.136886 4.805310 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713647 1.466523 9.229007 9.082048 25 C 4.524884 4.138692 7.343684 5.119428 4.769646 26 C 9.089190 9.062415 2.503048 10.450089 10.429769 27 C 8.086096 7.495279 2.473957 9.374121 8.860146 28 C 10.280441 10.050632 3.768629 11.631393 11.428049 29 C 9.401583 8.657400 3.750135 10.671025 10.009279 30 C 10.425310 9.874091 4.258832 11.736603 11.242199 31 C 11.767861 11.088271 5.685660 13.063117 12.444246 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704314 34 H 2.948121 4.201325 4.645755 4.234731 5.203376 35 H 4.561423 3.783860 4.042499 5.577358 4.943077 36 H 3.386631 2.934395 5.317673 4.161625 3.785817 37 H 4.563281 4.567144 4.301568 5.516595 5.516057 38 H 3.950530 2.846106 4.892416 4.996620 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350054 4.695225 7.061138 4.014585 5.210182 43 H 7.542373 8.249844 2.210084 8.887732 9.511551 44 H 5.392710 4.652202 8.082076 5.858650 5.164941 45 H 9.207314 9.450301 2.733279 10.574901 10.795519 46 H 7.330130 6.545244 2.659115 8.569882 7.894915 47 H 11.206160 11.074278 4.641329 12.567717 12.451902 48 H 9.742656 8.743328 4.614765 10.953839 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761721 8.799865 0.000000 24 C 7.889523 2.532270 9.736540 0.000000 25 C 2.086653 7.655507 5.204227 8.115846 0.000000 26 C 8.910468 3.019374 11.032942 1.398951 9.210014 27 C 8.126309 3.764533 9.687887 1.398626 8.015503 28 C 9.991259 4.399000 12.128455 2.417414 10.087867 29 C 9.296294 4.943703 10.913595 2.418031 9.005933 30 C 10.170437 5.203060 12.078940 2.792512 9.998647 31 C 11.424615 6.606479 13.343505 4.219359 11.110407 32 H 4.767748 4.222083 4.827324 5.677455 5.908663 33 H 3.239187 3.779420 6.088762 4.654250 3.879716 34 H 2.642706 4.402560 5.188255 5.930567 4.126456 35 H 6.314923 4.844167 5.705691 4.822750 6.493039 36 H 5.973246 5.788578 4.299583 6.342464 6.424442 37 H 6.864149 4.693257 5.910816 5.330205 7.510001 38 H 3.744630 5.589150 5.043353 5.593859 3.222445 39 H 4.669761 7.182496 3.363348 7.317103 4.217481 40 H 4.587821 8.500849 2.156269 9.957271 5.816610 41 H 5.637109 9.353545 2.136792 9.739872 5.278684 42 H 1.077124 6.819327 4.894601 8.231702 3.143079 43 H 7.507769 1.076271 9.767089 2.938355 8.439188 44 H 3.127448 8.503146 5.729777 8.726142 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523231 46 H 7.544307 4.025675 8.785915 2.139168 7.330828 47 H 10.825770 5.057555 13.115262 3.397043 10.980280 48 H 9.665425 5.881907 11.063423 3.397907 9.161398 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700710 4.999877 6.808030 6.231147 7.041213 34 H 6.923231 6.443555 8.159220 7.755410 8.531040 35 H 6.172959 4.573597 7.098128 5.754559 6.922979 36 H 7.650976 6.267267 8.691241 7.496005 8.627379 37 H 6.514715 5.462689 7.588442 6.702691 7.674092 38 H 6.891058 5.291612 7.754827 6.369194 7.531040 39 H 8.694442 6.920963 9.574783 7.990975 9.265925 40 H 11.121563 10.208019 12.351333 11.532251 12.544071 41 H 11.112944 9.385135 12.036475 10.454505 11.740943 42 H 9.187491 8.623270 10.347459 9.848554 10.652781 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823165 8.485919 10.599484 9.368231 10.394108 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358959 3.320349 0.000000 34 H 9.900624 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684682 0.000000 36 H 9.896334 2.503582 4.718173 4.514447 1.770872 37 H 8.971574 2.478920 4.893476 4.822193 1.768347 38 H 8.703067 4.021760 2.542106 3.481320 3.451792 39 H 10.411926 4.275017 4.487696 4.651914 3.447651 40 H 13.897057 4.515765 6.118435 4.701824 6.460995 41 H 12.878485 5.762693 6.552191 6.205032 5.489076 42 H 11.953117 4.685806 3.631677 2.541024 6.706769 43 H 6.615914 5.155744 4.595141 5.162657 5.902280 44 H 11.418307 6.842989 4.766718 5.174416 7.102115 45 H 4.570566 6.835338 5.862803 6.895534 6.658322 46 H 4.585395 5.543559 4.556084 5.982344 3.686139 47 H 2.667185 8.938090 7.672401 8.974671 8.124946 48 H 2.667297 8.013398 6.747046 8.315323 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791241 0.000000 39 H 3.055464 4.604983 2.384969 0.000000 40 H 4.984565 6.186022 5.968013 4.938624 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207912 6.989129 4.556784 5.337875 4.230125 43 H 6.830526 5.666496 6.564180 8.234038 9.338808 44 H 7.101548 8.264567 3.739656 4.574154 6.584472 45 H 7.985993 6.764691 7.383916 9.193939 11.159250 46 H 5.410237 4.809972 4.430584 5.916690 9.453751 47 H 9.686107 8.518098 8.764768 10.624362 13.251033 48 H 7.716462 7.080937 6.490667 7.973162 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392406 7.465850 0.000000 44 H 5.474067 4.155701 9.290451 0.000000 45 H 11.551907 9.162483 2.247665 10.213667 0.000000 46 H 8.373048 8.100913 4.775004 7.773815 4.281633 47 H 13.082135 11.137070 4.691922 11.499575 2.448972 48 H 10.396482 10.303219 6.323593 9.415019 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650949698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252754796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2781 2559. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003422 -0.000002081 2 9 0.000000402 -0.000003455 -0.000000887 3 9 0.000000158 -0.000000139 -0.000000585 4 8 -0.000000141 0.000001347 0.000000668 5 7 -0.000000561 -0.000001857 0.000002887 6 7 0.000000352 0.000000182 -0.000001343 7 7 -0.000000707 0.000000200 0.000004268 8 7 -0.000000588 -0.000001804 0.000005424 9 7 -0.000000518 0.000005106 0.000000527 10 6 0.000000115 -0.000000337 -0.000000071 11 6 0.000000464 -0.000000483 -0.000001883 12 6 -0.000000226 -0.000001876 0.000001341 13 6 0.000000031 -0.000000294 -0.000000201 14 6 0.000000701 0.000000982 -0.000003192 15 6 0.000000541 -0.000000994 -0.000001754 16 6 0.000000221 -0.000001920 -0.000000450 17 6 -0.000000142 0.000001349 0.000000061 18 6 0.000000304 -0.000000634 -0.000001496 19 6 0.000000280 -0.000001830 -0.000000757 20 6 -0.000000114 0.000001405 -0.000000018 21 6 -0.000000883 -0.000003211 0.000003674 22 6 0.000000574 -0.000002417 -0.000001682 23 6 0.000000117 -0.000000144 -0.000000600 24 6 0.000000233 0.000000590 -0.000000926 25 6 -0.000001660 -0.000001132 0.000004725 26 6 0.000000097 -0.000000116 -0.000001046 27 6 -0.000000049 0.000002410 -0.000000428 28 6 -0.000000004 0.000001018 -0.000000349 29 6 -0.000000431 0.000003568 -0.000000266 30 6 -0.000000258 0.000002931 -0.000000178 31 6 0.000000176 0.000004176 0.000000008 32 1 0.000000652 -0.000001882 -0.000002408 33 1 -0.000000301 -0.000001644 0.000001685 34 1 -0.000000004 -0.000003279 0.000000811 35 1 0.000000483 0.000002233 -0.000002637 36 1 0.000000683 0.000001331 -0.000003260 37 1 0.000001001 0.000000732 -0.000004511 38 1 -0.000000538 0.000001387 0.000001958 39 1 -0.000000272 0.000002577 0.000000453 40 1 0.000000416 -0.000003099 -0.000001076 41 1 -0.000000184 0.000002702 0.000000193 42 1 -0.000000466 -0.000004353 0.000003137 43 1 0.000000604 -0.000003388 -0.000001659 44 1 -0.000001467 0.000000395 0.000006305 45 1 0.000000418 -0.000001487 -0.000001353 46 1 -0.000000020 0.000002951 -0.000000508 47 1 0.000000186 0.000000565 -0.000000645 48 1 -0.000000304 0.000005060 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000078 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.09D-12 DEPred=-1.32D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.32257270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.425932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744614 -1.568494 2.601275 2 9 0 -3.556827 -0.948627 1.732524 3 9 0 -6.924185 -0.956207 -1.508408 4 8 0 -0.782467 0.317854 -1.213080 5 7 0 -2.185493 1.986122 0.811769 6 7 0 1.563806 -1.043269 0.235915 7 7 0 -1.977159 2.728103 -0.296805 8 7 0 -3.799943 3.456486 0.806356 9 7 0 8.661250 0.770512 -1.745152 10 6 0 -1.503146 -0.183686 -0.114893 11 6 0 -0.863794 -1.545519 0.272715 12 6 0 -1.377423 0.813502 1.056453 13 6 0 -2.968402 -0.395094 -0.486711 14 6 0 -0.773891 -2.473146 -0.935661 15 6 0 0.492085 -1.363933 0.888184 16 6 0 -3.929419 -0.769884 0.444912 17 6 0 -3.407416 -0.218017 -1.795943 18 6 0 2.656638 -0.934470 1.064364 19 6 0 -5.260756 -0.964987 0.137160 20 6 0 -4.734550 -0.403537 -2.158093 21 6 0 -3.281019 2.423681 1.445431 22 6 0 2.397072 -1.182624 2.384940 23 6 0 -5.637974 -0.774165 -1.179981 24 6 0 3.953434 -0.572928 0.482731 25 6 0 -2.970359 3.596937 -0.251945 26 6 0 5.120779 -0.537322 1.252862 27 6 0 4.031247 -0.254711 -0.876988 28 6 0 6.331882 -0.191459 0.686105 29 6 0 5.237747 0.091812 -1.455189 30 6 0 6.396809 0.125717 -0.674826 31 6 0 7.646043 0.481622 -1.265287 32 1 0 -1.518443 -1.986342 1.025257 33 1 0 -0.334395 1.113603 1.139807 34 1 0 -1.701149 0.378205 1.996723 35 1 0 -0.098828 -2.050058 -1.675106 36 1 0 -1.754771 -2.608258 -1.388310 37 1 0 -0.394659 -3.447292 -0.632383 38 1 0 -1.022498 1.255007 -1.303313 39 1 0 -2.679168 0.066374 -2.540519 40 1 0 -5.972092 -1.251189 0.896148 41 1 0 -5.068091 -0.265294 -3.175517 42 1 0 -3.649130 1.970933 2.350810 43 1 0 3.071643 -1.160873 3.223295 44 1 0 -3.091751 4.355834 -1.006486 45 1 0 5.088234 -0.786794 2.303859 46 1 0 3.129417 -0.282627 -1.469897 47 1 0 7.228731 -0.167668 1.287781 48 1 0 5.289364 0.336986 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431857 0.000000 3 F 8.722091 4.673629 0.000000 4 O 4.521016 4.240003 6.279424 0.000000 5 N 4.941980 3.367655 6.041169 2.975166 0.000000 6 N 2.557707 5.335698 8.665809 3.075262 4.854490 7 N 5.853859 4.486855 6.286112 2.841857 1.350139 8 N 7.008934 4.507984 5.881402 4.799405 2.183677 9 N 9.329282 12.819168 15.682582 9.469518 11.210147 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830141 3.120857 6.344133 2.384609 3.809194 12 C 3.544492 2.883049 6.362150 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411270 2.822976 14 C 3.954007 4.145853 6.360445 2.804767 4.993116 15 C 1.743645 4.156811 7.804548 2.977952 4.289305 16 C 5.209056 1.352301 3.580336 3.719600 3.281986 17 C 6.196666 3.606410 3.604895 2.741760 3.626498 18 C 2.533757 6.249303 9.920273 4.310743 5.660380 19 C 6.519244 2.334272 2.339866 4.850145 4.315250 20 C 7.350507 4.101349 2.349901 4.127036 4.585657 21 C 5.786118 3.395726 5.781131 4.212475 1.339089 22 C 1.710648 5.994106 10.104220 5.030571 5.789277 23 C 7.460985 3.583895 1.339904 4.976903 4.848287 24 C 3.971890 7.622805 11.064997 5.108623 6.659087 25 C 6.973060 4.994418 6.159753 4.057466 2.083801 26 C 4.693864 8.700580 12.364516 6.454495 7.742349 27 C 4.962489 8.054187 10.996012 4.859282 6.820637 28 C 6.064789 9.972705 13.458233 7.381074 8.792231 29 C 6.276923 9.412149 12.207120 6.029318 7.989493 30 C 6.749111 10.296816 13.390829 7.201988 8.906570 31 C 8.172087 11.684895 14.643019 8.430262 10.160551 32 H 2.789239 2.394178 6.058275 3.295623 4.033734 33 H 3.239414 3.871456 7.397465 2.523898 2.072550 34 H 3.183846 2.296481 6.430141 3.339230 2.055263 35 H 4.385287 4.978238 6.914464 2.507556 5.179717 36 H 4.821289 3.967541 5.428310 3.088400 5.112162 37 H 3.909523 4.672838 7.043269 3.829351 5.900395 38 H 5.132315 4.527155 6.305668 0.971603 2.522036 39 H 6.390080 4.478773 4.486769 2.328694 3.894481 40 H 6.937023 2.573825 2.602957 5.817469 4.982533 41 H 8.298024 5.180707 2.588764 4.749505 5.410794 42 H 5.647590 2.985738 5.847025 4.863305 2.123937 43 H 2.442975 6.797356 11.061080 6.059886 6.584567 44 H 7.926620 5.987970 6.569418 4.656260 3.121360 45 H 4.423409 8.665430 12.603979 6.932116 7.926065 46 H 4.890316 7.443447 10.076215 3.966026 6.213010 47 H 6.762496 10.822936 14.448028 8.406504 9.669179 48 H 7.097247 9.893120 12.322277 6.208011 8.342746 6 7 8 9 10 6 N 0.000000 7 N 5.200526 0.000000 8 N 7.024458 2.251676 0.000000 9 N 7.588685 10.913552 13.000230 0.000000 10 C 3.204395 2.955723 4.401684 10.338432 0.000000 11 C 2.479284 4.452840 5.824586 10.008109 1.553576 12 C 3.573753 2.420059 3.593955 10.422370 1.543451 13 C 4.635001 3.282224 4.147066 11.755472 1.526407 14 C 2.980263 5.376707 6.881290 10.009919 2.539114 15 C 1.294938 4.924035 6.454815 8.844521 2.525885 16 C 5.503993 4.073988 4.243773 12.872224 2.558087 17 C 5.433464 3.601760 4.519736 12.109189 2.540345 18 C 1.375662 6.061295 7.812458 6.845122 4.388408 19 C 6.825725 4.960771 4.704384 14.155469 3.846244 20 C 6.768296 4.568893 4.955929 13.453489 3.829488 21 C 6.079062 2.197296 1.320752 12.471189 3.520483 22 C 2.309125 6.451313 7.900396 7.753213 4.739065 23 C 7.344578 5.142709 5.022182 14.393514 4.310439 24 C 2.447951 6.832014 8.743899 5.378831 5.502993 25 C 6.506010 1.320352 1.352012 12.062863 4.057660 26 C 3.733929 7.965249 9.784128 4.820109 6.772902 27 C 2.819334 6.733107 8.828032 4.820967 5.587069 28 C 4.864442 8.861721 10.769207 3.501765 7.875869 29 C 4.200724 7.768317 9.905324 3.502154 6.878367 30 C 5.055086 8.777166 10.828743 2.586320 7.925815 31 C 6.447674 9.929282 12.006336 1.159471 9.245199 32 H 3.318539 4.917750 5.905721 10.904199 2.133013 33 H 3.012024 2.714615 4.196464 9.453165 2.150165 34 H 3.972526 3.295220 3.911231 11.024284 2.194048 35 H 2.725799 5.315888 7.083638 9.203232 2.808865 36 H 4.012511 5.451384 6.766122 10.956135 2.750174 37 H 3.220070 6.383763 7.831225 10.051746 3.485350 38 H 3.786854 2.023475 4.124490 9.705922 1.926968 39 H 5.190638 3.551320 4.893932 11.390061 2.707253 40 H 7.567622 5.763453 5.185412 15.006613 4.704598 41 H 7.498344 5.176994 5.595995 13.842457 4.699246 42 H 6.382233 3.221592 2.148243 13.029327 3.915012 43 H 3.348409 7.280497 8.624401 7.723951 5.746920 44 H 7.236580 2.096538 2.144005 12.309882 4.891406 45 H 4.094357 8.308894 9.962310 5.620155 7.047012 46 H 2.437111 6.042992 8.196238 5.637911 4.827677 47 H 5.827904 9.779816 11.618860 3.482955 8.843835 48 H 4.827374 7.962461 10.164603 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874822 3.847591 2.481827 0.000000 16 C 3.166910 3.064926 1.389944 3.842452 4.483200 17 C 3.537176 3.649803 1.392184 3.572274 4.870705 18 C 3.659718 4.396490 5.859850 4.258657 2.213767 19 C 4.437191 4.369026 2.443129 4.853601 5.815357 20 C 4.711232 4.804664 2.431639 4.632973 6.125348 21 C 4.792993 2.523421 3.431676 5.994514 5.375207 22 C 3.902107 4.471713 6.136359 4.769366 2.429429 23 C 5.049565 5.067013 2.784050 5.158055 6.496366 24 C 4.918916 5.537995 6.991657 5.288693 3.573656 25 C 5.581911 3.463648 3.998929 6.491367 6.156187 26 C 6.147542 6.640026 8.275337 6.579072 4.716045 27 C 5.191284 5.842344 7.011926 5.292849 4.107538 28 C 7.333629 7.783347 9.376153 7.637292 5.959761 29 C 6.549451 7.112641 8.277433 6.556578 5.489252 30 C 7.510474 7.994315 9.381568 7.631583 6.287115 31 C 8.882121 9.323281 10.679010 8.929423 7.695623 32 H 1.090509 2.803567 2.630684 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167193 2.623846 34 H 2.715526 1.085537 2.893332 4.193911 3.012338 35 H 2.152612 4.158870 3.519324 1.086965 2.718530 36 H 2.163852 4.222286 2.680275 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727421 38 H 3.217452 2.426808 2.678846 3.754477 3.735702 39 H 3.715920 3.897556 2.124791 3.557359 4.884530 40 H 5.154610 5.039804 3.415750 5.645352 6.465166 41 H 5.586178 5.717901 3.413973 5.322754 6.973968 42 H 4.943886 2.859311 3.756728 6.230387 5.514551 43 H 4.933715 5.327997 7.129706 5.814388 3.485411 44 H 6.436312 4.443282 4.780869 7.211966 7.010663 45 H 6.334654 6.776554 8.535226 6.906720 4.843739 46 H 4.536224 5.281624 6.177597 4.507726 3.699363 47 H 8.271505 8.664993 10.352877 8.619796 6.853694 48 H 7.009065 7.573963 8.532560 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742952 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408859 4.183426 6.832141 4.136908 4.805342 22 C 6.630125 7.218194 1.368531 7.983872 8.491535 23 C 2.357851 2.379937 8.594381 1.383318 1.382115 24 C 7.885404 7.713652 1.466523 9.228999 9.082056 25 C 4.524879 4.138698 7.343664 5.119421 4.769651 26 C 9.089167 9.062410 2.503048 10.450070 10.429767 27 C 8.086101 7.495300 2.473958 9.374129 8.860168 28 C 10.280420 10.050631 3.768628 11.631377 11.428052 29 C 9.401587 8.657421 3.750136 10.671033 10.009304 30 C 10.425301 9.874101 4.258833 11.736600 11.242213 31 C 11.767853 11.088283 5.685661 13.063115 12.444264 32 H 2.762133 3.828102 4.305725 3.979546 4.793990 33 H 4.117596 4.453683 3.625821 5.440116 5.704317 34 H 2.948120 4.201327 4.645720 4.234730 5.203379 35 H 4.561442 3.783877 4.042502 5.577382 4.943099 36 H 3.386653 2.934391 5.317678 4.161650 3.785822 37 H 4.563289 4.567143 4.301586 5.516605 5.516058 38 H 3.950528 2.846106 4.892417 4.996616 4.154607 39 H 3.342941 1.079637 6.516724 3.859827 2.142817 40 H 2.146574 3.859062 8.636179 1.078875 3.402706 41 H 3.828667 2.159468 8.837184 3.391242 1.079588 42 H 3.350087 4.695262 7.061092 4.014625 5.210226 43 H 7.542357 8.249844 2.210084 8.887714 9.511548 44 H 5.392702 4.652204 8.082061 5.858639 5.164940 45 H 9.207281 9.450288 2.733279 10.574872 10.795508 46 H 7.330149 6.545278 2.659116 8.569904 7.894949 47 H 11.206132 11.074272 4.641328 12.567693 12.451899 48 H 9.742669 8.743359 4.614766 10.953857 10.057253 21 22 23 24 25 21 C 0.000000 22 C 6.791821 0.000000 23 C 4.761749 8.799857 0.000000 24 C 7.889472 2.532269 9.736541 0.000000 25 C 2.086654 7.655500 5.204225 8.115814 0.000000 26 C 8.910378 3.019370 11.032933 1.398951 9.209944 27 C 8.126293 3.764535 9.687904 1.398626 8.015507 28 C 9.991165 4.398997 12.128449 2.417414 10.087792 29 C 9.296267 4.943704 10.913614 2.418031 9.005925 30 C 10.170372 5.203058 12.078948 2.792512 9.998601 31 C 11.424546 6.606479 13.343515 4.219360 11.110357 32 H 4.767759 4.222080 4.827317 5.677457 5.908664 33 H 3.239182 3.779409 6.088763 4.654205 3.879719 34 H 2.642704 4.402535 5.188256 5.930526 4.126456 35 H 6.314937 4.844165 5.705716 4.822759 6.493044 36 H 5.973268 5.788579 4.299601 6.342473 6.424439 37 H 6.864161 4.693263 5.910823 5.330231 7.510002 38 H 3.744638 5.589160 5.043350 5.593854 3.222448 39 H 4.669788 7.182503 3.363347 7.317114 4.217492 40 H 4.587838 8.500830 2.156269 9.957260 5.816600 41 H 5.637142 9.353546 2.136792 9.739884 5.278691 42 H 1.077124 6.819285 4.894645 8.231642 3.143080 43 H 7.507738 1.076271 9.767078 2.938354 8.439184 44 H 3.127449 8.503145 5.729769 8.726117 1.077030 45 H 9.004911 2.721324 11.277803 2.156389 9.523137 46 H 7.544331 4.025679 8.785944 2.139168 7.330872 47 H 10.825654 5.057550 13.115250 3.397044 10.980184 48 H 9.665421 5.881909 11.063452 3.397907 9.161414 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709409 2.447037 2.447019 1.426849 32 H 6.799318 6.116873 8.060039 7.491157 8.366737 33 H 5.700638 4.999858 6.807957 6.231118 7.041159 34 H 6.923166 6.443536 8.159155 7.755385 8.530993 35 H 6.172979 4.573596 7.098150 5.754563 6.922994 36 H 7.650997 6.267267 8.691264 7.496009 8.627394 37 H 6.514763 5.462696 7.588492 6.702705 7.674127 38 H 6.891033 5.291628 7.754801 6.369203 7.531029 39 H 8.694445 6.920989 9.574790 7.991003 9.265942 40 H 11.121540 10.208024 12.351312 11.532256 12.544064 41 H 11.112948 9.385163 12.036484 10.454537 11.740965 42 H 9.187391 8.623245 10.347356 9.848518 10.652708 43 H 2.910392 4.307469 4.243378 5.305605 5.282745 44 H 9.823100 8.485929 10.599415 9.368231 10.394069 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150498 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358904 3.320354 0.000000 34 H 9.900576 2.562852 1.772888 0.000000 35 H 8.158454 3.051447 4.241224 4.684680 0.000000 36 H 9.896352 2.503585 4.718166 4.514453 1.770872 37 H 8.971611 2.478918 4.893471 4.822193 1.768348 38 H 8.703055 4.021759 2.542109 3.481321 3.451789 39 H 10.411946 4.275007 4.487700 4.651917 3.447662 40 H 13.897051 4.515763 6.118434 4.701824 6.461019 41 H 12.878511 5.762682 6.552194 6.205035 5.489097 42 H 11.953039 4.685824 3.631667 2.541022 6.706789 43 H 6.615912 5.155740 4.595135 5.162633 5.902277 44 H 11.418263 6.842988 4.766723 5.174416 7.102119 45 H 4.570566 6.835343 5.862715 6.895453 6.658349 46 H 4.585395 5.543558 4.556096 5.982351 3.686121 47 H 2.667186 8.938095 7.672316 8.974593 8.124974 48 H 2.667298 8.013400 6.747033 8.315311 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932971 4.791236 0.000000 39 H 3.055446 4.604977 2.384970 0.000000 40 H 4.984595 6.186036 5.968009 4.938623 0.000000 41 H 4.434149 6.199485 4.709913 2.494028 4.285751 42 H 6.207947 6.989148 4.556793 5.337909 4.230161 43 H 6.830527 5.666499 6.564194 8.234046 9.338785 44 H 7.101541 8.264565 3.739659 4.574162 6.584458 45 H 7.986022 6.764753 7.383880 9.193934 11.159217 46 H 5.410222 4.809953 4.430628 5.916730 9.453769 47 H 9.686136 8.518159 8.764733 10.624364 13.251004 48 H 7.716459 7.080939 6.490690 7.973200 11.870888 41 42 43 44 45 41 H 0.000000 42 H 6.128168 0.000000 43 H 10.392407 7.465804 0.000000 44 H 5.474069 4.155702 9.290454 0.000000 45 H 11.551902 9.162357 2.247651 10.213577 0.000000 46 H 8.373086 8.100928 4.775009 7.773867 4.281634 47 H 13.082139 11.136943 4.691914 11.499482 2.448971 48 H 10.396524 10.303205 6.323595 9.415045 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654592275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256397562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3101 2863. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003119 -0.000001986 2 9 0.000000413 -0.000003499 -0.000000886 3 9 0.000000113 -0.000000143 -0.000000669 4 8 -0.000000362 0.000001489 0.000000529 5 7 -0.000000723 -0.000001657 0.000003183 6 7 0.000000266 0.000000146 -0.000001480 7 7 -0.000001226 -0.000000884 0.000003595 8 7 -0.000001804 -0.000003027 0.000004751 9 7 -0.000000338 0.000005033 0.000000493 10 6 -0.000000184 -0.000000286 0.000000160 11 6 0.000000531 -0.000000966 -0.000001922 12 6 -0.000000192 -0.000001857 0.000001364 13 6 0.000000103 -0.000000263 -0.000000100 14 6 0.000000625 0.000001103 -0.000003076 15 6 0.000000362 -0.000001117 -0.000001766 16 6 0.000000327 -0.000001713 -0.000000801 17 6 -0.000000024 0.000001367 0.000000201 18 6 0.000000438 -0.000000570 -0.000001127 19 6 0.000000282 -0.000001876 -0.000000755 20 6 -0.000000007 0.000001475 -0.000000093 21 6 -0.000000307 -0.000002721 0.000003666 22 6 0.000000459 -0.000002563 -0.000001628 23 6 0.000000138 -0.000000248 -0.000000223 24 6 0.000000129 0.000000587 -0.000001004 25 6 -0.000000400 0.000000182 0.000005944 26 6 0.000000365 -0.000000051 -0.000000949 27 6 0.000000000 0.000002489 -0.000000594 28 6 0.000000192 0.000001103 -0.000000890 29 6 0.000000088 0.000003678 -0.000000073 30 6 -0.000000079 0.000002869 -0.000000168 31 6 -0.000000611 0.000004149 0.000000260 32 1 0.000000701 -0.000001858 -0.000002481 33 1 -0.000000276 -0.000001684 0.000001636 34 1 0.000000031 -0.000003182 0.000000736 35 1 0.000000474 0.000002237 -0.000002634 36 1 0.000000673 0.000001312 -0.000003268 37 1 0.000001010 0.000000719 -0.000004499 38 1 -0.000000520 0.000001510 0.000001849 39 1 -0.000000219 0.000002623 0.000000400 40 1 0.000000465 -0.000003098 -0.000001109 41 1 -0.000000225 0.000002703 0.000000147 42 1 -0.000000460 -0.000004302 0.000003015 43 1 0.000000566 -0.000003447 -0.000001720 44 1 -0.000001520 0.000000387 0.000006245 45 1 0.000000381 -0.000001569 -0.000001317 46 1 -0.000000103 0.000002993 -0.000000485 47 1 0.000000071 0.000000492 -0.000000697 48 1 -0.000000350 0.000005050 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001877 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 0.000000104 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.18D-11 DEPred=-3.43D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.43490765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.59102. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 -0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 -0.00000 0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 -0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 -0.00000 0.00000 -0.00000 1.92328 A19 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13292 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 -0.00000 0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 0.00000 -0.00000 -0.00464 D113 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.741721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568457 2.601290 2 9 0 -3.556834 -0.948635 1.732520 3 9 0 -6.924172 -0.956226 -1.508433 4 8 0 -0.782464 0.317869 -1.213064 5 7 0 -2.185514 1.986126 0.811776 6 7 0 1.563811 -1.043263 0.235923 7 7 0 -1.977170 2.728113 -0.296792 8 7 0 -3.799980 3.456471 0.806342 9 7 0 8.661257 0.770471 -1.745177 10 6 0 -1.503147 -0.183677 -0.114882 11 6 0 -0.863790 -1.545507 0.272728 12 6 0 -1.377438 0.813511 1.056465 13 6 0 -2.968399 -0.395093 -0.486710 14 6 0 -0.773884 -2.473136 -0.935646 15 6 0 0.492090 -1.363915 0.888196 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407405 -0.218013 -1.795944 18 6 0 2.656644 -0.934458 1.064369 19 6 0 -5.260753 -0.965002 0.137146 20 6 0 -4.734537 -0.403540 -2.158103 21 6 0 -3.281054 2.423670 1.445422 22 6 0 2.397079 -1.182595 2.384948 23 6 0 -5.637965 -0.774178 -1.179998 24 6 0 3.953441 -0.572927 0.482731 25 6 0 -2.970377 3.596938 -0.251942 26 6 0 5.120794 -0.537356 1.252850 27 6 0 4.031245 -0.254687 -0.876984 28 6 0 6.331897 -0.191502 0.686087 29 6 0 5.237745 0.091826 -1.455191 30 6 0 6.396815 0.125698 -0.674839 31 6 0 7.646049 0.481591 -1.265307 32 1 0 -1.518436 -1.986331 1.025271 33 1 0 -0.334412 1.113619 1.139826 34 1 0 -1.701167 0.378211 1.996733 35 1 0 -0.098827 -2.050044 -1.675095 36 1 0 -1.754764 -2.608256 -1.388291 37 1 0 -0.394643 -3.447279 -0.632367 38 1 0 -1.022497 1.255021 -1.303297 39 1 0 -2.679155 0.066385 -2.540514 40 1 0 -5.972092 -1.251210 0.896128 41 1 0 -5.068072 -0.265295 -3.175528 42 1 0 -3.649176 1.970914 2.350792 43 1 0 3.071650 -1.160835 3.223303 44 1 0 -3.091766 4.355838 -1.006482 45 1 0 5.088255 -0.786849 2.303842 46 1 0 3.129408 -0.282578 -1.469884 47 1 0 7.228753 -0.167739 1.287753 48 1 0 5.289355 0.337018 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521006 4.240003 6.279422 0.000000 5 N 4.941972 3.367657 6.041166 2.975165 0.000000 6 N 2.557707 5.335706 8.665807 3.075264 4.854507 7 N 5.853847 4.486861 6.286117 2.841857 1.350139 8 N 7.008931 4.507980 5.881382 4.799399 2.183677 9 N 9.329282 12.819182 15.682574 9.469522 11.210185 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544485 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145844 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977948 4.289309 16 C 5.209062 1.352301 3.580335 3.719599 3.281985 17 C 6.196666 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249315 9.920274 4.310741 5.660398 19 C 6.519253 2.334272 2.339866 4.850144 4.315249 20 C 7.350510 4.101348 2.349901 4.127034 4.585652 21 C 5.786117 3.395721 5.781113 4.212470 1.339089 22 C 1.710648 5.994120 10.104226 5.030564 5.789285 23 C 7.460991 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622818 11.064995 5.108623 6.659113 25 C 6.973050 4.994423 6.159754 4.057465 2.083800 26 C 4.693865 8.700602 12.364520 6.454502 7.742393 27 C 4.962488 8.054192 10.996001 4.859275 6.820648 28 C 6.064790 9.972726 13.458235 7.381081 8.792277 29 C 6.276922 9.412155 12.207107 6.029314 7.989510 30 C 6.749112 10.296830 13.390823 7.201990 8.906604 31 C 8.172087 11.684909 14.643011 8.430264 10.160587 32 H 2.789243 2.394176 6.058280 3.295624 4.033731 33 H 3.239400 3.871457 7.397464 2.523898 2.072549 34 H 3.183845 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978228 6.914446 2.507557 5.179716 36 H 4.821292 3.967525 5.428298 3.088411 5.112161 37 H 3.909531 4.672832 7.043265 3.829354 5.900394 38 H 5.132302 4.527157 6.305670 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894475 40 H 6.937033 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749504 5.410788 42 H 5.647594 2.985725 5.846997 4.863298 2.123937 43 H 2.442975 6.797371 11.061087 6.059877 6.584572 44 H 7.926609 5.987976 6.569423 4.656259 3.121360 45 H 4.423411 8.665457 12.603989 6.932126 7.926119 46 H 4.890314 7.443444 10.076198 3.966010 6.213001 47 H 6.762498 10.822961 14.448033 8.406514 9.669234 48 H 7.097245 9.893122 12.322259 6.208002 8.342752 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588684 10.913583 13.000279 0.000000 10 C 3.204400 2.955725 4.401678 10.338441 0.000000 11 C 2.479284 4.452841 5.824581 10.008107 1.553577 12 C 3.573771 2.420059 3.593955 10.422401 1.543450 13 C 4.635003 3.282227 4.147053 11.755474 1.526407 14 C 2.980257 5.376711 6.881280 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844521 2.525885 16 C 5.503997 4.073994 4.243763 12.872230 2.558087 17 C 5.433462 3.601762 4.519717 12.109182 2.540345 18 C 1.375662 6.061304 7.812479 6.845122 4.388413 19 C 6.825727 4.960778 4.704371 14.155471 3.846244 20 C 6.768293 4.568895 4.955907 13.453479 3.829488 21 C 6.079081 2.197296 1.320752 12.471238 3.520477 22 C 2.309125 6.451311 7.900409 7.753214 4.739066 23 C 7.344577 5.142714 5.022163 14.393509 4.310439 24 C 2.447950 6.832032 8.743930 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062901 4.057660 26 C 3.733927 7.965285 9.784183 4.820109 6.772915 27 C 2.819334 6.733109 8.828044 4.820967 5.587068 28 C 4.864441 8.861759 10.769266 3.501764 7.875882 29 C 4.200724 7.768325 9.905343 3.502154 6.878368 30 C 5.055085 8.777192 10.828785 2.586320 7.925823 31 C 6.447673 9.929311 12.006382 1.159471 9.245206 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012048 2.714611 4.196466 9.453203 2.150165 34 H 3.972546 3.295220 3.911231 11.024317 2.194048 35 H 2.725796 5.315889 7.083627 9.203221 2.808862 36 H 4.012508 5.451392 6.766110 10.956124 2.750176 37 H 3.220057 6.383765 7.831217 10.051720 3.485350 38 H 3.786858 2.023475 4.124485 9.705932 1.926968 39 H 5.190634 3.551319 4.893913 11.390050 2.707253 40 H 7.567625 5.763460 5.185402 15.006618 4.704597 41 H 7.498340 5.176996 5.595970 13.842441 4.699245 42 H 6.382254 3.221592 2.148243 13.029381 3.915003 43 H 3.348409 7.280492 8.624414 7.723952 5.746919 44 H 7.236591 2.096538 2.144005 12.309917 4.891406 45 H 4.094355 8.308940 9.962379 5.620155 7.047029 46 H 2.437112 6.042974 8.196225 5.637911 4.827668 47 H 5.827903 9.779864 11.618932 3.482954 8.843851 48 H 4.827374 7.962459 10.164608 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483203 17 C 3.537178 3.649801 1.392184 3.572272 4.870704 18 C 3.659718 4.396507 5.859853 4.258652 2.213768 19 C 4.437190 4.369026 2.443129 4.853590 5.815360 20 C 4.711233 4.804662 2.431639 4.632968 6.125348 21 C 4.792989 2.523421 3.431663 5.994505 5.375213 22 C 3.902107 4.471720 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158046 6.496367 24 C 4.918915 5.538018 6.991660 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640062 8.275346 6.579058 4.716045 27 C 5.191283 5.842355 7.011921 5.292846 4.107538 28 C 7.333628 7.783384 9.376161 7.637277 5.959761 29 C 6.549449 7.112656 8.277429 6.556572 5.489252 30 C 7.510472 7.994342 9.381570 7.631572 6.287115 31 C 8.882119 9.323310 10.679012 8.929410 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158872 3.519314 1.086965 2.718532 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039804 3.415750 5.645339 6.465169 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756709 6.230374 5.514558 43 H 4.933716 5.328002 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334653 6.776598 8.535240 6.906702 4.843738 46 H 4.536223 5.281620 6.177584 4.507732 3.699363 47 H 8.271503 8.665036 10.352889 8.619777 6.853693 48 H 7.009064 7.573971 8.532551 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408847 4.183408 6.832165 4.136894 4.805322 22 C 6.630133 7.218193 1.368531 7.983881 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885411 7.713649 1.466523 9.229004 9.082051 25 C 4.524882 4.138694 7.343677 5.119425 4.769647 26 C 9.089181 9.062412 2.503048 10.450081 10.429768 27 C 8.086099 7.495288 2.473957 9.374125 8.860155 28 C 10.280433 10.050631 3.768628 11.631387 11.428050 29 C 9.401586 8.657409 3.750136 10.671029 10.009289 30 C 10.425307 9.874095 4.258832 11.736603 11.242205 31 C 11.767859 11.088276 5.685661 13.063117 12.444253 32 H 2.762135 3.828108 4.305725 3.979549 4.793996 33 H 4.117596 4.453681 3.625842 5.440116 5.704315 34 H 2.948121 4.201325 4.645742 4.234731 5.203377 35 H 4.561429 3.783865 4.042501 5.577366 4.943084 36 H 3.386639 2.934394 5.317675 4.161634 3.785819 37 H 4.563284 4.567144 4.301574 5.516599 5.516058 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350067 4.695239 7.061121 4.014600 5.210199 43 H 7.542367 8.249843 2.210084 8.887725 9.511550 44 H 5.392706 4.652202 8.082070 5.858645 5.164940 45 H 9.207300 9.450295 2.733279 10.574889 10.795514 46 H 7.330139 6.545259 2.659115 8.569892 7.894929 47 H 11.206149 11.074275 4.641329 12.567708 12.451900 48 H 9.742663 8.743342 4.614766 10.953848 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791837 0.000000 23 C 4.761731 8.799862 0.000000 24 C 7.889505 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204226 8.115835 0.000000 26 C 8.910433 3.019372 11.032938 1.398951 9.209986 27 C 8.126307 3.764534 9.687894 1.398626 8.015510 28 C 9.991223 4.398999 12.128452 2.417414 10.087838 29 C 9.296288 4.943703 10.913603 2.418031 9.005936 30 C 10.170415 5.203059 12.078944 2.792512 9.998632 31 C 11.424592 6.606479 13.343509 4.219360 11.110391 32 H 4.767752 4.222082 4.827322 5.677456 5.908664 33 H 3.239185 3.779414 6.088762 4.654234 3.879717 34 H 2.642705 4.402549 5.188256 5.930553 4.126456 35 H 6.314928 4.844168 5.705699 4.822754 6.493041 36 H 5.973255 5.788579 4.299590 6.342468 6.424441 37 H 6.864154 4.693261 5.910819 5.330214 7.510001 38 H 3.744633 5.589152 5.043351 5.593858 3.222447 39 H 4.669771 7.182498 3.363347 7.317107 4.217485 40 H 4.587827 8.500842 2.156269 9.957267 5.816606 41 H 5.637122 9.353545 2.136792 9.739876 5.278685 42 H 1.077124 6.819309 4.894618 8.231680 3.143079 43 H 7.507755 1.076271 9.767085 2.938355 8.439184 44 H 3.127449 8.503144 5.729772 8.726134 1.077030 45 H 9.004979 2.721328 11.277814 2.156389 9.523191 46 H 7.544323 4.025677 8.785928 2.139168 7.330853 47 H 10.825723 5.057553 13.115257 3.397044 10.980241 48 H 9.665431 5.881908 11.063436 3.397907 9.161412 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491156 8.366735 33 H 5.700682 4.999874 6.808002 6.231140 7.041195 34 H 6.923206 6.443551 8.159195 7.755404 8.531024 35 H 6.172968 4.573596 7.098138 5.754560 6.922985 36 H 7.650985 6.267266 8.691250 7.496006 8.627385 37 H 6.514733 5.462689 7.588461 6.702693 7.674104 38 H 6.891047 5.291622 7.754816 6.369200 7.531037 39 H 8.694442 6.920974 9.574785 7.990987 9.265932 40 H 11.121554 10.208022 12.351325 11.532254 12.544069 41 H 11.112945 9.385147 12.036478 10.454518 11.740952 42 H 9.187452 8.623264 10.347419 9.848544 10.652756 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823139 8.485928 10.599457 9.368237 10.394096 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358940 3.320351 0.000000 34 H 9.900608 2.562848 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971587 2.478920 4.893474 4.822193 1.768347 38 H 8.703064 4.021760 2.542107 3.481320 3.451790 39 H 10.411934 4.275013 4.487697 4.651915 3.447654 40 H 13.897056 4.515764 6.118434 4.701824 6.461003 41 H 12.878496 5.762690 6.552192 6.205033 5.489083 42 H 11.953090 4.685813 3.631673 2.541023 6.706776 43 H 6.615914 5.155742 4.595136 5.162646 5.902280 44 H 11.418294 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835340 5.862767 6.895500 6.658334 46 H 4.585395 5.543558 4.556096 5.982352 3.686129 47 H 2.667186 8.938092 7.672367 8.974640 8.124959 48 H 2.667297 8.013399 6.747047 8.315323 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055458 4.604981 2.384969 0.000000 40 H 4.984575 6.186028 5.968011 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207925 6.989137 4.556788 5.337888 4.230139 43 H 6.830527 5.666498 6.564184 8.234040 9.338799 44 H 7.101546 8.264566 3.739657 4.574157 6.584466 45 H 7.986006 6.764716 7.383900 9.193936 11.159237 46 H 5.410229 4.809959 4.430607 5.916707 9.453759 47 H 9.686120 8.518123 8.764753 10.624362 13.251022 48 H 7.716460 7.080933 6.490681 7.973178 11.870881 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392406 7.465830 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551904 9.162432 2.247659 10.213628 0.000000 46 H 8.373064 8.100925 4.775006 7.773843 4.281633 47 H 13.082136 11.137020 4.691919 11.499537 2.448972 48 H 10.396500 10.303220 6.323594 9.415038 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652321858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254127018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2955 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2378 705. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003298 -0.000002072 2 9 0.000000406 -0.000003477 -0.000000870 3 9 0.000000146 -0.000000146 -0.000000613 4 8 -0.000000220 0.000001411 0.000000636 5 7 -0.000000588 -0.000001791 0.000002970 6 7 0.000000280 0.000000171 -0.000001398 7 7 -0.000000914 -0.000000174 0.000004008 8 7 -0.000001049 -0.000002266 0.000005123 9 7 -0.000000376 0.000005097 0.000000475 10 6 0.000000018 -0.000000319 -0.000000019 11 6 0.000000506 -0.000000656 -0.000001881 12 6 -0.000000191 -0.000001874 0.000001343 13 6 0.000000061 -0.000000271 -0.000000189 14 6 0.000000674 0.000001020 -0.000003147 15 6 0.000000472 -0.000001044 -0.000001749 16 6 0.000000262 -0.000001846 -0.000000567 17 6 -0.000000114 0.000001353 0.000000102 18 6 0.000000343 -0.000000611 -0.000001356 19 6 0.000000264 -0.000001854 -0.000000754 20 6 -0.000000071 0.000001427 -0.000000026 21 6 -0.000000697 -0.000003014 0.000003702 22 6 0.000000529 -0.000002483 -0.000001633 23 6 0.000000134 -0.000000171 -0.000000503 24 6 0.000000206 0.000000588 -0.000000958 25 6 -0.000001176 -0.000000641 0.000005204 26 6 0.000000261 -0.000000074 -0.000001000 27 6 0.000000002 0.000002452 -0.000000545 28 6 0.000000088 0.000001069 -0.000000712 29 6 -0.000000092 0.000003633 -0.000000113 30 6 -0.000000079 0.000002935 -0.000000228 31 6 -0.000000457 0.000004072 0.000000266 32 1 0.000000666 -0.000001873 -0.000002436 33 1 -0.000000289 -0.000001655 0.000001674 34 1 0.000000001 -0.000003253 0.000000798 35 1 0.000000481 0.000002235 -0.000002637 36 1 0.000000679 0.000001326 -0.000003264 37 1 0.000001002 0.000000730 -0.000004507 38 1 -0.000000531 0.000001427 0.000001914 39 1 -0.000000261 0.000002594 0.000000446 40 1 0.000000430 -0.000003104 -0.000001083 41 1 -0.000000196 0.000002701 0.000000188 42 1 -0.000000474 -0.000004348 0.000003098 43 1 0.000000596 -0.000003407 -0.000001677 44 1 -0.000001484 0.000000386 0.000006291 45 1 0.000000397 -0.000001534 -0.000001334 46 1 -0.000000070 0.000002983 -0.000000495 47 1 0.000000111 0.000000514 -0.000000670 48 1 -0.000000345 0.000005059 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000019 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.18D-12 DEPred=-3.74D-11 R= 8.51D-02 Trust test= 8.51D-02 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.98660707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92328 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 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-0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.490415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568449 2.601295 2 9 0 -3.556836 -0.948636 1.732520 3 9 0 -6.924168 -0.956234 -1.508440 4 8 0 -0.782462 0.317871 -1.213060 5 7 0 -2.185518 1.986128 0.811776 6 7 0 1.563812 -1.043260 0.235926 7 7 0 -1.977170 2.728116 -0.296791 8 7 0 -3.799988 3.456469 0.806335 9 7 0 8.661257 0.770462 -1.745183 10 6 0 -1.503147 -0.183675 -0.114878 11 6 0 -0.863789 -1.545504 0.272733 12 6 0 -1.377441 0.813514 1.056468 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773883 -2.473134 -0.935640 15 6 0 0.492091 -1.363910 0.888201 16 6 0 -3.929419 -0.769892 0.444905 17 6 0 -3.407403 -0.218014 -1.795944 18 6 0 2.656646 -0.934454 1.064371 19 6 0 -5.260752 -0.965006 0.137142 20 6 0 -4.734533 -0.403543 -2.158105 21 6 0 -3.281062 2.423669 1.445417 22 6 0 2.397081 -1.182590 2.384951 23 6 0 -5.637962 -0.774183 -1.180002 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970380 3.596939 -0.251945 26 6 0 5.120799 -0.537372 1.252845 27 6 0 4.031242 -0.254672 -0.876981 28 6 0 6.331901 -0.191520 0.686080 29 6 0 5.237741 0.091839 -1.455189 30 6 0 6.396816 0.125694 -0.674843 31 6 0 7.646049 0.481585 -1.265312 32 1 0 -1.518435 -1.986327 1.025277 33 1 0 -0.334416 1.113624 1.139831 34 1 0 -1.701172 0.378215 1.996736 35 1 0 -0.098826 -2.050043 -1.675089 36 1 0 -1.754763 -2.608257 -1.388284 37 1 0 -0.394640 -3.447276 -0.632359 38 1 0 -1.022496 1.255023 -1.303294 39 1 0 -2.679151 0.066386 -2.540513 40 1 0 -5.972092 -1.251216 0.896123 41 1 0 -5.068067 -0.265299 -3.175531 42 1 0 -3.649187 1.970912 2.350785 43 1 0 3.071652 -1.160828 3.223305 44 1 0 -3.091767 4.355838 -1.006485 45 1 0 5.088263 -0.786877 2.303835 46 1 0 3.129402 -0.282551 -1.469877 47 1 0 7.228760 -0.167770 1.287742 48 1 0 5.289349 0.337042 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941974 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075262 4.854510 7 N 5.853846 4.486864 6.286121 2.841858 1.350139 8 N 7.008934 4.507981 5.881380 4.799397 2.183677 9 N 9.329282 12.819185 15.682570 9.469521 11.210192 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145841 6.360432 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920274 4.310740 5.660403 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127034 4.585652 21 C 5.786120 3.395721 5.781110 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030563 5.789289 23 C 7.460993 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622821 11.064994 5.108622 6.659119 25 C 6.973051 4.994425 6.159756 4.057463 2.083800 26 C 4.693866 8.700608 12.364522 6.454504 7.742407 27 C 4.962488 8.054191 10.995997 4.859270 6.820644 28 C 6.064791 9.972732 13.458235 7.381083 8.792291 29 C 6.276922 9.412155 12.207102 6.029309 7.989508 30 C 6.749112 10.296833 13.390820 7.201989 8.906610 31 C 8.172087 11.684911 14.643007 8.430263 10.160593 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239400 3.871458 7.397464 2.523898 2.072549 34 H 3.183849 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978225 6.914440 2.507558 5.179716 36 H 4.821292 3.967521 5.428293 3.088413 5.112160 37 H 3.909530 4.672829 7.043262 3.829354 5.900394 38 H 5.132301 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937036 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647600 2.985723 5.846991 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059875 6.584576 44 H 7.926609 5.987978 6.569426 4.656258 3.121360 45 H 4.423411 8.665466 12.603993 6.932130 7.926140 46 H 4.890313 7.443440 10.076191 3.965999 6.212988 47 H 6.762499 10.822969 14.448035 8.406518 9.669253 48 H 7.097245 9.893119 12.322251 6.207994 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913587 13.000288 0.000000 10 C 3.204401 2.955726 4.401677 10.338441 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573775 2.420059 3.593955 10.422407 1.543450 13 C 4.635002 3.282230 4.147051 11.755473 1.526406 14 C 2.980256 5.376712 6.881278 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073997 4.243762 12.872230 2.558087 17 C 5.433461 3.601764 4.519713 12.109178 2.540345 18 C 1.375662 6.061306 7.812484 6.845122 4.388414 19 C 6.825727 4.960782 4.704370 14.155470 3.846244 20 C 6.768292 4.568898 4.955903 13.453474 3.829487 21 C 6.079085 2.197296 1.320752 12.471247 3.520476 22 C 2.309125 6.451312 7.900415 7.753214 4.739067 23 C 7.344576 5.142718 5.022161 14.393506 4.310439 24 C 2.447950 6.832035 8.743937 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062906 4.057659 26 C 3.733927 7.965297 9.784201 4.820108 6.772919 27 C 2.819334 6.733102 8.828039 4.820966 5.587065 28 C 4.864440 8.861771 10.769283 3.501764 7.875886 29 C 4.200724 7.768320 9.905341 3.502154 6.878366 30 C 5.055085 8.777196 10.828793 2.586319 7.925824 31 C 6.447672 9.929314 12.006391 1.159471 9.245207 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012052 2.714610 4.196466 9.453211 2.150165 34 H 3.972550 3.295220 3.911232 11.024325 2.194048 35 H 2.725795 5.315890 7.083625 9.203218 2.808862 36 H 4.012507 5.451394 6.766107 10.956121 2.750176 37 H 3.220054 6.383766 7.831215 10.051715 3.485350 38 H 3.786858 2.023476 4.124483 9.705933 1.926969 39 H 5.190632 3.551320 4.893908 11.390045 2.707253 40 H 7.567625 5.763464 5.185402 15.006618 4.704597 41 H 7.498338 5.176998 5.595966 13.842435 4.699245 42 H 6.382258 3.221592 2.148243 13.029393 3.915001 43 H 3.348409 7.280493 8.624420 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309921 4.891406 45 H 4.094354 8.308958 9.962404 5.620154 7.047036 46 H 2.437113 6.042957 8.196210 5.637911 4.827661 47 H 5.827902 9.779880 11.618956 3.482953 8.843857 48 H 4.827374 7.962447 10.164598 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483204 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396512 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158043 6.496367 24 C 4.918915 5.538024 6.991660 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640074 8.275350 6.579052 4.716045 27 C 5.191282 5.842354 7.011917 5.292848 4.107537 28 C 7.333627 7.783395 9.376164 7.637271 5.959760 29 C 6.549449 7.112656 8.277426 6.556573 5.489251 30 C 7.510472 7.994348 9.381569 7.631569 6.287114 31 C 8.882118 9.323316 10.679011 8.929407 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645336 6.465169 41 H 5.586179 5.717899 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756704 6.230370 5.514560 43 H 4.933716 5.328006 7.129711 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334652 6.776615 8.535246 6.906694 4.843737 46 H 4.536223 5.281611 6.177577 4.507738 3.699362 47 H 8.271502 8.665051 10.352893 8.619770 6.853693 48 H 7.009063 7.573967 8.532545 6.864852 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183404 6.832172 4.136892 4.805318 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713648 1.466523 9.229005 9.082049 25 C 4.524883 4.138693 7.343680 5.119427 4.769647 26 C 9.089186 9.062413 2.503048 10.450085 10.429769 27 C 8.086097 7.495283 2.473957 9.374122 8.860150 28 C 10.280437 10.050631 3.768628 11.631390 11.428050 29 C 9.401584 8.657403 3.750136 10.671026 10.009283 30 C 10.425308 9.874092 4.258832 11.736602 11.242201 31 C 11.767859 11.088273 5.685661 13.063117 12.444249 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645748 4.234730 5.203377 35 H 4.561426 3.783862 4.042500 5.577362 4.943080 36 H 3.386635 2.934394 5.317674 4.161629 3.785818 37 H 4.563282 4.567144 4.301571 5.516597 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350062 4.695234 7.061129 4.014595 5.210193 43 H 7.542370 8.249844 2.210084 8.887728 9.511551 44 H 5.392709 4.652203 8.082072 5.858648 5.164941 45 H 9.207307 9.450298 2.733279 10.574895 10.795517 46 H 7.330133 6.545250 2.659115 8.569886 7.894921 47 H 11.206155 11.074277 4.641329 12.567712 12.451901 48 H 9.742658 8.743334 4.614766 10.953842 10.057225 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889513 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204227 8.115839 0.000000 26 C 8.910451 3.019373 11.032940 1.398951 9.210000 27 C 8.126305 3.764533 9.687890 1.398626 8.015503 28 C 9.991240 4.398999 12.128453 2.417414 10.087852 29 C 9.296288 4.943703 10.913599 2.418031 9.005930 30 C 10.170424 5.203059 12.078942 2.792512 9.998637 31 C 11.424601 6.606479 13.343506 4.219359 11.110397 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654241 3.879717 34 H 2.642705 4.402556 5.188256 5.930560 4.126456 35 H 6.314926 4.844167 5.705695 4.822752 6.493039 36 H 5.973251 5.788578 4.299586 6.342466 6.424441 37 H 6.864152 4.693259 5.910817 5.330210 7.510001 38 H 3.744632 5.589151 5.043352 5.593858 3.222445 39 H 4.669767 7.182497 3.363347 7.317105 4.217483 40 H 4.587826 8.500845 2.156269 9.957268 5.816609 41 H 5.637117 9.353545 2.136792 9.739873 5.278685 42 H 1.077124 6.819318 4.894612 8.231690 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439187 44 H 3.127449 8.503145 5.729775 8.726137 1.077030 45 H 9.005004 2.721329 11.277818 2.156389 9.523213 46 H 7.544311 4.025676 8.785921 2.139168 7.330835 47 H 10.825747 5.057554 13.115260 3.397043 10.980261 48 H 9.665423 5.881907 11.063429 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700696 4.999873 6.808016 6.231141 7.041202 34 H 6.923219 6.443551 8.159208 7.755405 8.531032 35 H 6.172963 4.573597 7.098133 5.754560 6.922983 36 H 7.650980 6.267267 8.691245 7.496006 8.627382 37 H 6.514723 5.462691 7.588452 6.702694 7.674099 38 H 6.891053 5.291615 7.754821 6.369195 7.531037 39 H 8.694442 6.920967 9.574784 7.990980 9.265928 40 H 11.121558 10.208020 12.351329 11.532251 12.544070 41 H 11.112944 9.385140 12.036476 10.454511 11.740947 42 H 9.187471 8.623264 10.347439 9.848546 10.652766 43 H 2.910398 4.307467 4.243382 5.305603 5.282747 44 H 9.823153 8.485920 10.599470 9.368230 10.394100 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358948 3.320350 0.000000 34 H 9.900615 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971581 2.478920 4.893474 4.822193 1.768347 38 H 8.703064 4.021760 2.542106 3.481320 3.451791 39 H 10.411930 4.275015 4.487697 4.651915 3.447652 40 H 13.897056 4.515764 6.118435 4.701824 6.460999 41 H 12.878490 5.762691 6.552192 6.205033 5.489079 42 H 11.953101 4.685811 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595139 5.162652 5.902280 44 H 11.418298 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835339 5.862786 6.895519 6.658327 46 H 4.585395 5.543559 4.556086 5.982346 3.686136 47 H 2.667186 8.938091 7.672385 8.974656 8.124952 48 H 2.667297 8.013399 6.747043 8.315321 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791239 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984570 6.186025 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207920 6.989134 4.556786 5.337883 4.230134 43 H 6.830527 5.666496 6.564182 8.234039 9.338804 44 H 7.101547 8.264566 3.739657 4.574155 6.584470 45 H 7.985998 6.764702 7.383909 9.193938 11.159244 46 H 5.410234 4.809969 4.430592 5.916698 9.453754 47 H 9.686113 8.518110 8.764761 10.624362 13.251027 48 H 7.716463 7.080938 6.490670 7.973169 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465841 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551906 9.162459 2.247662 10.213650 0.000000 46 H 8.373055 8.100916 4.775005 7.773824 4.281633 47 H 13.082136 11.137045 4.691920 11.499557 2.448972 48 H 10.396490 10.303215 6.323593 9.415023 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651376378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253181527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1595 1391. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003290 -0.000002078 2 9 0.000000401 -0.000003474 -0.000000836 3 9 0.000000167 -0.000000138 -0.000000592 4 8 -0.000000239 0.000001388 0.000000644 5 7 -0.000000460 -0.000001782 0.000002883 6 7 0.000000288 0.000000164 -0.000001362 7 7 -0.000001041 -0.000000236 0.000003996 8 7 -0.000001109 -0.000002214 0.000005027 9 7 -0.000000409 0.000005101 0.000000487 10 6 0.000000079 -0.000000333 -0.000000015 11 6 0.000000486 -0.000000581 -0.000001851 12 6 -0.000000210 -0.000001860 0.000001367 13 6 0.000000064 -0.000000259 -0.000000236 14 6 0.000000685 0.000001001 -0.000003170 15 6 0.000000491 -0.000001078 -0.000001777 16 6 0.000000249 -0.000001864 -0.000000547 17 6 -0.000000145 0.000001350 0.000000088 18 6 0.000000341 -0.000000587 -0.000001385 19 6 0.000000247 -0.000001850 -0.000000755 20 6 -0.000000059 0.000001422 0.000000001 21 6 -0.000000678 -0.000003028 0.000003761 22 6 0.000000566 -0.000002506 -0.000001656 23 6 0.000000116 -0.000000159 -0.000000567 24 6 0.000000190 0.000000588 -0.000000948 25 6 -0.000001083 -0.000000623 0.000005284 26 6 0.000000246 -0.000000085 -0.000001007 27 6 -0.000000025 0.000002445 -0.000000540 28 6 0.000000070 0.000001075 -0.000000618 29 6 -0.000000187 0.000003594 -0.000000146 30 6 -0.000000111 0.000002938 -0.000000198 31 6 -0.000000289 0.000004098 0.000000196 32 1 0.000000676 -0.000001874 -0.000002437 33 1 -0.000000308 -0.000001650 0.000001679 34 1 0.000000006 -0.000003260 0.000000779 35 1 0.000000482 0.000002232 -0.000002636 36 1 0.000000681 0.000001325 -0.000003262 37 1 0.000001002 0.000000730 -0.000004510 38 1 -0.000000528 0.000001426 0.000001926 39 1 -0.000000261 0.000002588 0.000000455 40 1 0.000000426 -0.000003103 -0.000001076 41 1 -0.000000196 0.000002703 0.000000188 42 1 -0.000000485 -0.000004357 0.000003143 43 1 0.000000602 -0.000003397 -0.000001669 44 1 -0.000001491 0.000000376 0.000006294 45 1 0.000000395 -0.000001503 -0.000001325 46 1 -0.000000052 0.000002954 -0.000000500 47 1 0.000000117 0.000000547 -0.000000658 48 1 -0.000000337 0.000005045 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 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= 3.18D-12 DEPred=-1.49D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.95358979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.167468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568466 2.601284 2 9 0 -3.556833 -0.948638 1.732519 3 9 0 -6.924176 -0.956218 -1.508429 4 8 0 -0.782465 0.317868 -1.213067 5 7 0 -2.185510 1.986123 0.811779 6 7 0 1.563810 -1.043265 0.235919 7 7 0 -1.977169 2.728110 -0.296790 8 7 0 -3.799972 3.456473 0.806353 9 7 0 8.661257 0.770476 -1.745170 10 6 0 -1.503147 -0.183679 -0.114884 11 6 0 -0.863791 -1.545510 0.272722 12 6 0 -1.377435 0.813507 1.056464 13 6 0 -2.968400 -0.395092 -0.486711 14 6 0 -0.773886 -2.473136 -0.935654 15 6 0 0.492089 -1.363920 0.888191 16 6 0 -3.929420 -0.769891 0.444907 17 6 0 -3.407408 -0.218010 -1.795943 18 6 0 2.656643 -0.934460 1.064366 19 6 0 -5.260754 -0.964999 0.137148 20 6 0 -4.734541 -0.403534 -2.158101 21 6 0 -3.281046 2.423670 1.445430 22 6 0 2.397077 -1.182602 2.384944 23 6 0 -5.637967 -0.774172 -1.179995 24 6 0 3.953440 -0.572927 0.482729 25 6 0 -2.970374 3.596939 -0.251935 26 6 0 5.120788 -0.537329 1.252857 27 6 0 4.031250 -0.254712 -0.876990 28 6 0 6.331890 -0.191474 0.686095 29 6 0 5.237751 0.091802 -1.455195 30 6 0 6.396816 0.125700 -0.674837 31 6 0 7.646050 0.481595 -1.265302 32 1 0 -1.518437 -1.986336 1.025265 33 1 0 -0.334409 1.113614 1.139825 34 1 0 -1.701164 0.378206 1.996732 35 1 0 -0.098827 -2.050044 -1.675101 36 1 0 -1.754766 -2.608254 -1.388300 37 1 0 -0.394647 -3.447280 -0.632377 38 1 0 -1.022498 1.255020 -1.303299 39 1 0 -2.679159 0.066388 -2.540514 40 1 0 -5.972092 -1.251208 0.896130 41 1 0 -5.068077 -0.265287 -3.175525 42 1 0 -3.649165 1.970915 2.350802 43 1 0 3.071648 -1.160846 3.223299 44 1 0 -3.091764 4.355839 -1.006474 45 1 0 5.088243 -0.786800 2.303854 46 1 0 3.129418 -0.282623 -1.469897 47 1 0 7.228742 -0.167690 1.287768 48 1 0 5.289366 0.336974 -2.506109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521007 4.240004 6.279423 0.000000 5 N 4.941971 3.367657 6.041166 2.975165 0.000000 6 N 2.557707 5.335705 8.665808 3.075264 4.854504 7 N 5.853847 4.486860 6.286113 2.841856 1.350139 8 N 7.008929 4.507983 5.881386 4.799401 2.183677 9 N 9.329282 12.819181 15.682578 9.469524 11.210181 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344134 2.384609 3.809194 12 C 3.544484 2.883050 6.362149 2.398003 1.444952 13 C 4.969810 2.361705 4.123946 2.411269 2.822973 14 C 3.954012 4.145846 6.360439 2.804770 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289308 16 C 5.209060 1.352301 3.580336 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249313 9.920274 4.310741 5.660393 19 C 6.519250 2.334272 2.339866 4.850144 4.315249 20 C 7.350509 4.101349 2.349901 4.127035 4.585652 21 C 5.786114 3.395724 5.781118 4.212471 1.339089 22 C 1.710648 5.994117 10.104225 5.030564 5.789281 23 C 7.460989 3.583895 1.339904 4.976902 4.848284 24 C 3.971890 7.622816 11.064997 5.108624 6.659108 25 C 6.973050 4.994423 6.159753 4.057465 2.083800 26 C 4.693865 8.700595 12.364518 6.454497 7.742373 27 C 4.962489 8.054196 10.996008 4.859284 6.820659 28 C 6.064790 9.972720 13.458234 7.381077 8.792260 29 C 6.276923 9.412159 12.207114 6.029322 7.989520 30 C 6.749112 10.296829 13.390827 7.201992 8.906599 31 C 8.172087 11.684908 14.643015 8.430266 10.160582 32 H 2.789242 2.394176 6.058280 3.295624 4.033732 33 H 3.239400 3.871457 7.397464 2.523898 2.072549 34 H 3.183843 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978230 6.914451 2.507557 5.179717 36 H 4.821292 3.967529 5.428301 3.088408 5.112161 37 H 3.909531 4.672833 7.043267 3.829353 5.900394 38 H 5.132303 4.527157 6.305668 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894476 40 H 6.937030 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410788 42 H 5.647590 2.985731 5.847005 4.863300 2.123937 43 H 2.442975 6.797368 11.061086 6.059878 6.584569 44 H 7.926608 5.987975 6.569420 4.656259 3.121360 45 H 4.423410 8.665446 12.603984 6.932116 7.926088 46 H 4.890315 7.443453 10.076208 3.966028 6.213028 47 H 6.762497 10.822952 14.448030 8.406507 9.669209 48 H 7.097246 9.893129 12.322269 6.208015 8.342772 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588684 10.913581 13.000273 0.000000 10 C 3.204400 2.955723 4.401680 10.338441 0.000000 11 C 2.479284 4.452840 5.824582 10.008108 1.553577 12 C 3.573768 2.420059 3.593955 10.422397 1.543450 13 C 4.635003 3.282225 4.147057 11.755476 1.526407 14 C 2.980258 5.376709 6.881283 10.009908 2.539114 15 C 1.294938 4.924035 6.454818 8.844521 2.525885 16 C 5.503997 4.073991 4.243766 12.872230 2.558087 17 C 5.433464 3.601759 4.519721 12.109186 2.540345 18 C 1.375662 6.061302 7.812474 6.845122 4.388412 19 C 6.825728 4.960775 4.704374 14.155472 3.846244 20 C 6.768294 4.568892 4.955912 13.453484 3.829488 21 C 6.079078 2.197296 1.320752 12.471231 3.520479 22 C 2.309125 6.451310 7.900404 7.753213 4.739065 23 C 7.344578 5.142711 5.022167 14.393512 4.310439 24 C 2.447951 6.832029 8.743924 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062897 4.057660 26 C 3.733928 7.965268 9.784159 4.820108 6.772909 27 C 2.819334 6.733124 8.828056 4.820966 5.587075 28 C 4.864442 8.861744 10.769244 3.501764 7.875877 29 C 4.200724 7.768339 9.905354 3.502154 6.878374 30 C 5.055086 8.777191 10.828779 2.586319 7.925823 31 C 6.447674 9.929309 12.006376 1.159471 9.245207 32 H 3.318539 4.917750 5.905717 10.904197 2.133013 33 H 3.012044 2.714613 4.196465 9.453198 2.150165 34 H 3.972542 3.295220 3.911231 11.024313 2.194048 35 H 2.725796 5.315888 7.083631 9.203223 2.808863 36 H 4.012508 5.451388 6.766113 10.956127 2.750175 37 H 3.220060 6.383764 7.831219 10.051725 3.485350 38 H 3.786858 2.023475 4.124486 9.705934 1.926968 39 H 5.190635 3.551317 4.893917 11.390055 2.707253 40 H 7.567625 5.763458 5.185405 15.006619 4.704598 41 H 7.498342 5.176992 5.595975 13.842447 4.699245 42 H 6.382250 3.221592 2.148243 13.029372 3.915006 43 H 3.348409 7.280492 8.624408 7.723952 5.746918 44 H 7.236589 2.096538 2.144005 12.309915 4.891406 45 H 4.094357 8.308911 9.962342 5.620154 7.047019 46 H 2.437112 6.043006 8.196255 5.637911 4.827682 47 H 5.827904 9.779840 11.618900 3.482954 8.843843 48 H 4.827374 7.962484 10.164632 3.483763 7.219922 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842445 4.483203 17 C 3.537178 3.649801 1.392184 3.572273 4.870705 18 C 3.659718 4.396503 5.859852 4.258654 2.213768 19 C 4.437191 4.369026 2.443129 4.853593 5.815359 20 C 4.711233 4.804662 2.431639 4.632970 6.125348 21 C 4.792991 2.523421 3.431667 5.994508 5.375212 22 C 3.902107 4.471717 6.136360 4.769366 2.429429 23 C 5.049566 5.067012 2.784050 5.158049 6.496367 24 C 4.918916 5.538014 6.991660 5.288687 3.573656 25 C 5.581912 3.463648 3.998929 6.491366 6.156188 26 C 6.147542 6.640047 8.275342 6.579066 4.716046 27 C 5.191283 5.842364 7.011928 5.292842 4.107538 28 C 7.333629 7.783371 9.376158 7.637284 5.959761 29 C 6.549450 7.112663 8.277436 6.556570 5.489252 30 C 7.510473 7.994339 9.381571 7.631575 6.287115 31 C 8.882120 9.323306 10.679013 8.929413 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623850 34 H 2.715527 1.085537 2.893331 4.193910 3.012345 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727420 38 H 3.217452 2.426807 2.678847 3.754480 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154609 5.039804 3.415750 5.645343 6.465169 41 H 5.586180 5.717899 3.413973 5.322753 6.973968 42 H 4.943882 2.859311 3.756715 6.230378 5.514557 43 H 4.933715 5.328000 7.129708 5.814390 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334654 6.776574 8.535232 6.906714 4.843739 46 H 4.536223 5.281641 6.177596 4.507721 3.699363 47 H 8.271504 8.665017 10.352883 8.619787 6.853694 48 H 7.009065 7.573985 8.532561 6.864843 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408851 4.183413 6.832159 4.136898 4.805327 22 C 6.630131 7.218193 1.368531 7.983879 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713651 1.466523 9.229004 9.082053 25 C 4.524882 4.138695 7.343673 5.119424 4.769647 26 C 9.089176 9.062410 2.503048 10.450077 10.429766 27 C 8.086104 7.495296 2.473958 9.374131 8.860163 28 C 10.280429 10.050630 3.768628 11.631384 11.428050 29 C 9.401591 8.657417 3.750136 10.671035 10.009297 30 C 10.425308 9.874099 4.258833 11.736604 11.242209 31 C 11.767859 11.088280 5.685661 13.063119 12.444258 32 H 2.762135 3.828107 4.305725 3.979550 4.793996 33 H 4.117596 4.453682 3.625837 5.440116 5.704315 34 H 2.948120 4.201325 4.645737 4.234730 5.203377 35 H 4.561433 3.783869 4.042502 5.577370 4.943089 36 H 3.386642 2.934394 5.317676 4.161638 3.785821 37 H 4.563285 4.567144 4.301578 5.516601 5.516059 38 H 3.950529 2.846105 4.892416 4.996617 4.154606 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350074 4.695246 7.061114 4.014608 5.210206 43 H 7.542364 8.249843 2.210084 8.887722 9.511549 44 H 5.392706 4.652202 8.082068 5.858643 5.164939 45 H 9.207291 9.450289 2.733279 10.574881 10.795509 46 H 7.330150 6.545272 2.659116 8.569902 7.894941 47 H 11.206142 11.074272 4.641329 12.567702 12.451898 48 H 9.742672 8.743353 4.614766 10.953856 10.057245 21 22 23 24 25 21 C 0.000000 22 C 6.791831 0.000000 23 C 4.761736 8.799860 0.000000 24 C 7.889498 2.532270 9.736542 0.000000 25 C 2.086654 7.655499 5.204225 8.115831 0.000000 26 C 8.910410 3.019371 11.032936 1.398951 9.209965 27 C 8.126318 3.764535 9.687901 1.398626 8.015525 28 C 9.991202 4.398998 12.128451 2.417414 10.087819 29 C 9.296297 4.943704 10.913610 2.418031 9.005949 30 C 10.170408 5.203059 12.078947 2.792512 9.998629 31 C 11.424585 6.606479 13.343513 4.219360 11.110388 32 H 4.767754 4.222081 4.827322 5.677456 5.908664 33 H 3.239184 3.779411 6.088762 4.654229 3.879718 34 H 2.642705 4.402545 5.188255 5.930548 4.126456 35 H 6.314931 4.844167 5.705704 4.822756 6.493042 36 H 5.973258 5.788579 4.299593 6.342469 6.424441 37 H 6.864156 4.693263 5.910821 5.330218 7.510002 38 H 3.744635 5.589153 5.043350 5.593858 3.222447 39 H 4.669775 7.182499 3.363347 7.317109 4.217486 40 H 4.587831 8.500839 2.156269 9.957267 5.816605 41 H 5.637126 9.353545 2.136792 9.739879 5.278685 42 H 1.077124 6.819302 4.894626 8.231672 3.143080 43 H 7.507749 1.076271 9.767083 2.938355 8.439182 44 H 3.127449 8.503142 5.729771 8.726131 1.077030 45 H 9.004944 2.721325 11.277808 2.156389 9.523158 46 H 7.544349 4.025679 8.785938 2.139168 7.330886 47 H 10.825693 5.057551 13.115253 3.397044 10.980212 48 H 9.665450 5.881909 11.063446 3.397907 9.161439 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060038 7.491156 8.366736 33 H 5.700663 4.999884 6.807986 6.231147 7.041190 34 H 6.923191 6.443557 8.159182 7.755408 8.531020 35 H 6.172975 4.573591 7.098144 5.754557 6.922988 36 H 7.650992 6.267262 8.691257 7.496003 8.627387 37 H 6.514748 5.462682 7.588475 6.702689 7.674109 38 H 6.891038 5.291635 7.754809 6.369212 7.531039 39 H 8.694441 6.920983 9.574785 7.990996 9.265936 40 H 11.121550 10.208027 12.351321 11.532259 12.544070 41 H 11.112944 9.385155 12.036479 10.454527 11.740957 42 H 9.187428 8.623272 10.347397 9.848550 10.652747 43 H 2.910394 4.307469 4.243379 5.305605 5.282746 44 H 9.823119 8.485945 10.599439 9.368253 10.394094 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358935 3.320351 0.000000 34 H 9.900603 2.562849 1.772888 0.000000 35 H 8.158446 3.051447 4.241231 4.684681 0.000000 36 H 9.896344 2.503583 4.718170 4.514449 1.770872 37 H 8.971591 2.478919 4.893473 4.822193 1.768347 38 H 8.703065 4.021760 2.542108 3.481320 3.451790 39 H 10.411939 4.275012 4.487697 4.651914 3.447657 40 H 13.897057 4.515765 6.118434 4.701824 6.461008 41 H 12.878501 5.762689 6.552192 6.205032 5.489087 42 H 11.953081 4.685817 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595134 5.162642 5.902280 44 H 11.418292 6.842989 4.766721 5.174416 7.102117 45 H 4.570565 6.835342 5.862738 6.895477 6.658345 46 H 4.585395 5.543558 4.556119 5.982368 3.686116 47 H 2.667186 8.938094 7.672345 8.974622 8.124968 48 H 2.667297 8.013398 6.747062 8.315334 5.951559 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055456 4.604981 2.384968 0.000000 40 H 4.984580 6.186030 5.968011 4.938623 0.000000 41 H 4.434151 6.199487 4.709912 2.494029 4.285751 42 H 6.207931 6.989140 4.556789 5.337894 4.230146 43 H 6.830527 5.666500 6.564185 8.234041 9.338796 44 H 7.101545 8.264566 3.739658 4.574156 6.584464 45 H 7.986017 6.764739 7.383884 9.193931 11.159229 46 H 5.410219 4.809941 4.430633 5.916722 9.453768 47 H 9.686129 8.518141 8.764741 10.624360 13.251015 48 H 7.716454 7.080922 6.490700 7.973192 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128148 0.000000 43 H 10.392406 7.465822 0.000000 44 H 5.474066 4.155702 9.290448 0.000000 45 H 11.551901 9.162396 2.247654 10.213595 0.000000 46 H 8.373076 8.100948 4.775008 7.773879 4.281633 47 H 13.082135 11.136989 4.691916 11.499508 2.448971 48 H 10.396512 10.303236 6.323595 9.415068 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652067434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253872630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000807 -0.000003297 -0.000001987 2 9 0.000000408 -0.000003460 -0.000000981 3 9 0.000000094 -0.000000149 -0.000000665 4 8 -0.000000221 0.000001390 0.000000602 5 7 -0.000000914 -0.000001810 0.000003265 6 7 0.000000427 0.000000192 -0.000001576 7 7 -0.000000639 -0.000000294 0.000004060 8 7 -0.000000995 -0.000002486 0.000005314 9 7 -0.000000395 0.000005060 0.000000502 10 6 -0.000000150 -0.000000283 0.000000056 11 6 0.000000435 -0.000000785 -0.000002018 12 6 -0.000000229 -0.000001846 0.000001301 13 6 -0.000000018 -0.000000354 0.000000018 14 6 0.000000643 0.000001053 -0.000003129 15 6 0.000000360 -0.000001026 -0.000001631 16 6 0.000000278 -0.000001791 -0.000000765 17 6 0.000000031 0.000001368 0.000000225 18 6 0.000000378 -0.000000675 -0.000001142 19 6 0.000000412 -0.000001838 -0.000000737 20 6 -0.000000104 0.000001450 -0.000000147 21 6 -0.000000578 -0.000002957 0.000003463 22 6 0.000000433 -0.000002430 -0.000001669 23 6 0.000000109 -0.000000245 -0.000000208 24 6 0.000000156 0.000000582 -0.000000978 25 6 -0.000001396 -0.000000487 0.000005166 26 6 0.000000269 -0.000000096 -0.000000947 27 6 -0.000000013 0.000002480 -0.000000548 28 6 0.000000116 0.000001049 -0.000000707 29 6 -0.000000097 0.000003664 -0.000000149 30 6 -0.000000100 0.000002906 -0.000000210 31 6 -0.000000360 0.000004150 0.000000184 32 1 0.000000683 -0.000001859 -0.000002439 33 1 -0.000000250 -0.000001668 0.000001651 34 1 0.000000021 -0.000003199 0.000000768 35 1 0.000000486 0.000002242 -0.000002638 36 1 0.000000687 0.000001324 -0.000003256 37 1 0.000001014 0.000000716 -0.000004496 38 1 -0.000000524 0.000001473 0.000001890 39 1 -0.000000231 0.000002614 0.000000383 40 1 0.000000454 -0.000003093 -0.000001124 41 1 -0.000000216 0.000002706 0.000000128 42 1 -0.000000417 -0.000004286 0.000002961 43 1 0.000000540 -0.000003423 -0.000001738 44 1 -0.000001475 0.000000417 0.000006252 45 1 0.000000398 -0.000001568 -0.000001349 46 1 -0.000000087 0.000003009 -0.000000491 47 1 0.000000120 0.000000480 -0.000000671 48 1 -0.000000349 0.000005081 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001871 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 0.000000071 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= 6.82D-12 DEPred=-9.17D-12 R=-7.44D-01 Trust test=-7.44D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.73771831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 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D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.769449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568428 2.601306 2 9 0 -3.556839 -0.948636 1.732519 3 9 0 -6.924160 -0.956252 -1.508453 4 8 0 -0.782460 0.317878 -1.213052 5 7 0 -2.185529 1.986133 0.811776 6 7 0 1.563814 -1.043253 0.235934 7 7 0 -1.977174 2.728123 -0.296788 8 7 0 -3.800009 3.456463 0.806318 9 7 0 8.661258 0.770441 -1.745199 10 6 0 -1.503147 -0.183669 -0.114872 11 6 0 -0.863787 -1.545496 0.272744 12 6 0 -1.377449 0.813522 1.056473 13 6 0 -2.968396 -0.395092 -0.486708 14 6 0 -0.773879 -2.473130 -0.935626 15 6 0 0.492093 -1.363898 0.888211 16 6 0 -3.929419 -0.769895 0.444903 17 6 0 -3.407396 -0.218016 -1.795945 18 6 0 2.656649 -0.934447 1.064377 19 6 0 -5.260749 -0.965015 0.137136 20 6 0 -4.734525 -0.403552 -2.158110 21 6 0 -3.281084 2.423666 1.445404 22 6 0 2.397085 -1.182573 2.384959 23 6 0 -5.637955 -0.774195 -1.180010 24 6 0 3.953446 -0.572926 0.482732 25 6 0 -2.970391 3.596939 -0.251953 26 6 0 5.120812 -0.537414 1.252834 27 6 0 4.031235 -0.254634 -0.876971 28 6 0 6.331914 -0.191567 0.686064 29 6 0 5.237734 0.091872 -1.455184 30 6 0 6.396818 0.125684 -0.674850 31 6 0 7.646050 0.481570 -1.265324 32 1 0 -1.518432 -1.986318 1.025289 33 1 0 -0.334426 1.113636 1.139839 34 1 0 -1.701181 0.378224 1.996741 35 1 0 -0.098825 -2.050038 -1.675078 36 1 0 -1.754759 -2.608258 -1.388268 37 1 0 -0.394632 -3.447269 -0.632343 38 1 0 -1.022494 1.255029 -1.303287 39 1 0 -2.679143 0.066386 -2.540511 40 1 0 -5.972090 -1.251228 0.896114 41 1 0 -5.068056 -0.265309 -3.175537 42 1 0 -3.649215 1.970905 2.350768 43 1 0 3.071657 -1.160807 3.223312 44 1 0 -3.091774 4.355839 -1.006494 45 1 0 5.088284 -0.786953 2.303816 46 1 0 3.129388 -0.282480 -1.469858 47 1 0 7.228781 -0.167852 1.287716 48 1 0 5.289333 0.337105 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521002 4.240002 6.279422 0.000000 5 N 4.941975 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665804 3.075262 4.854518 7 N 5.853844 4.486868 6.286129 2.841859 1.350139 8 N 7.008938 4.507979 5.881372 4.799393 2.183677 9 N 9.329282 12.819191 15.682563 9.469520 11.210211 10 C 3.787830 2.866300 5.650339 1.406036 2.456087 11 C 2.830144 3.120852 6.344131 2.384610 3.809194 12 C 3.544488 2.883050 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411268 2.822973 14 C 3.954014 4.145835 6.360425 2.804775 4.993115 15 C 1.743646 4.156819 7.804548 2.977945 4.289313 16 C 5.209070 1.352301 3.580335 3.719598 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249324 9.920274 4.310739 5.660414 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127034 4.585651 21 C 5.786126 3.395717 5.781101 4.212464 1.339089 22 C 1.710648 5.994132 10.104231 5.030560 5.789297 23 C 7.460997 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622828 11.064992 5.108622 6.659134 25 C 6.973051 4.994427 6.159759 4.057462 2.083800 26 C 4.693867 8.700623 12.364525 6.454513 7.742445 27 C 4.962487 8.054188 10.995986 4.859257 6.820635 28 C 6.064792 9.972746 13.458237 7.381090 8.792327 29 C 6.276921 9.412153 12.207090 6.029298 7.989503 30 C 6.749112 10.296838 13.390815 7.201988 8.906627 31 C 8.172087 11.684917 14.643001 8.430262 10.160611 32 H 2.789245 2.394172 6.058281 3.295625 4.033729 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183853 2.296483 6.430141 3.339230 2.055263 35 H 4.385295 4.978219 6.914429 2.507559 5.179716 36 H 4.821293 3.967512 5.428285 3.088419 5.112160 37 H 3.909531 4.672825 7.043257 3.829355 5.900394 38 H 5.132297 4.527158 6.305673 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894472 40 H 6.937042 2.573825 2.602958 5.817468 4.982536 41 H 8.298029 5.180707 2.588763 4.749504 5.410787 42 H 5.647608 2.985714 5.846973 4.863291 2.123936 43 H 2.442975 6.797385 11.061094 6.059872 6.584584 44 H 7.926608 5.987982 6.569433 4.656257 3.121360 45 H 4.423413 8.665488 12.604002 6.932146 7.926194 46 H 4.890310 7.443427 10.076174 3.965972 6.212954 47 H 6.762500 10.822988 14.448040 8.406530 9.669302 48 H 7.097243 9.893111 12.322234 6.207977 8.342725 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913600 13.000313 0.000000 10 C 3.204403 2.955728 4.401673 10.338444 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573784 2.420058 3.593955 10.422421 1.543450 13 C 4.635003 3.282235 4.147044 11.755472 1.526406 14 C 2.980253 5.376715 6.881272 10.009894 2.539114 15 C 1.294938 4.924037 6.454821 8.844519 2.525886 16 C 5.503998 4.074003 4.243757 12.872231 2.558086 17 C 5.433459 3.601769 4.519702 12.109172 2.540344 18 C 1.375662 6.061313 7.812498 6.845121 4.388417 19 C 6.825727 4.960789 4.704364 14.155469 3.846243 20 C 6.768289 4.568905 4.955892 13.453466 3.829487 21 C 6.079094 2.197296 1.320751 12.471272 3.520471 22 C 2.309125 6.451314 7.900427 7.753214 4.739069 23 C 7.344574 5.142726 5.022152 14.393500 4.310438 24 C 2.447950 6.832044 8.743954 5.378830 5.503004 25 C 6.506030 1.320352 1.352013 12.062924 4.057658 26 C 3.733925 7.965330 9.784247 4.820108 6.772931 27 C 2.819334 6.733085 8.828028 4.820966 5.587058 28 C 4.864439 8.861802 10.769329 3.501763 7.875896 29 C 4.200723 7.768307 9.905335 3.502154 6.878360 30 C 5.055084 8.777207 10.828814 2.586319 7.925826 31 C 6.447671 9.929326 12.006414 1.159471 9.245209 32 H 3.318538 4.917753 5.905710 10.904193 2.133013 33 H 3.012064 2.714606 4.196468 9.453230 2.150165 34 H 3.972560 3.295220 3.911232 11.024341 2.194049 35 H 2.725793 5.315892 7.083618 9.203210 2.808861 36 H 4.012505 5.451400 6.766099 10.956113 2.750178 37 H 3.220047 6.383769 7.831210 10.051700 3.485351 38 H 3.786858 2.023477 4.124479 9.705935 1.926969 39 H 5.190629 3.551324 4.893897 11.390036 2.707253 40 H 7.567625 5.763472 5.185398 15.006618 4.704597 41 H 7.498335 5.177005 5.595954 13.842424 4.699245 42 H 6.382268 3.221592 2.148242 13.029421 3.914994 43 H 3.348409 7.280493 8.624433 7.723953 5.746922 44 H 7.236596 2.096538 2.144005 12.309937 4.891406 45 H 4.094352 8.309007 9.962471 5.620154 7.047054 46 H 2.437114 6.042913 8.196170 5.637912 4.827642 47 H 5.827900 9.779925 11.619019 3.482953 8.843872 48 H 4.827374 7.962417 10.164573 3.483764 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166906 3.064927 1.389943 3.842434 4.483205 17 C 3.537178 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396523 5.859855 4.258647 2.213768 19 C 4.437187 4.369027 2.443129 4.853580 5.815360 20 C 4.711232 4.804661 2.431639 4.632962 6.125346 21 C 4.792985 2.523421 3.431651 5.994497 5.375218 22 C 3.902108 4.471731 6.136366 4.769364 2.429430 23 C 5.049563 5.067012 2.784050 5.158037 6.496366 24 C 4.918914 5.538037 6.991661 5.288678 3.573655 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640105 8.275358 6.579038 4.716044 27 C 5.191281 5.842348 7.011909 5.292851 4.107537 28 C 7.333625 7.783424 9.376171 7.637257 5.959759 29 C 6.549447 7.112654 8.277418 6.556574 5.489251 30 C 7.510470 7.994362 9.381569 7.631561 6.287113 31 C 8.882115 9.323330 10.679010 8.929398 7.695620 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893332 4.193910 3.012354 35 H 2.152612 4.158873 3.519305 1.086965 2.718533 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754485 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154605 5.039805 3.415750 5.645327 6.465170 41 H 5.586179 5.717898 3.413973 5.322746 6.973965 42 H 4.943873 2.859311 3.756691 6.230361 5.514564 43 H 4.933716 5.328012 7.129714 5.814388 3.485412 44 H 6.436314 4.443281 4.780873 7.211967 7.010663 45 H 6.334650 6.776658 8.535261 6.906673 4.843736 46 H 4.536222 5.281586 6.177558 4.507753 3.699362 47 H 8.271500 8.665089 10.352904 8.619751 6.853692 48 H 7.009062 7.573953 8.532530 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749196 1.388113 8.080577 2.420807 0.000000 21 C 3.408838 4.183394 6.832187 4.136884 4.805306 22 C 6.630141 7.218194 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713645 1.466523 9.229007 9.082046 25 C 4.524885 4.138691 7.343689 5.119430 4.769647 26 C 9.089196 9.062418 2.503048 10.450094 10.429772 27 C 8.086090 7.495271 2.473957 9.374114 8.860137 28 C 10.280446 10.050633 3.768628 11.631397 11.428050 29 C 9.401577 8.657391 3.750135 10.671019 10.009270 30 C 10.425309 9.874087 4.258832 11.736602 11.242194 31 C 11.767860 11.088267 5.685660 13.063115 12.444241 32 H 2.762135 3.828111 4.305725 3.979549 4.794000 33 H 4.117597 4.453681 3.625861 5.440117 5.704314 34 H 2.948122 4.201325 4.645761 4.234731 5.203377 35 H 4.561418 3.783855 4.042498 5.577352 4.943071 36 H 3.386626 2.934394 5.317672 4.161619 3.785815 37 H 4.563278 4.567143 4.301563 5.516592 5.516054 38 H 3.950531 2.846108 4.892416 4.996621 4.154610 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828666 2.159468 8.837176 3.391242 1.079588 42 H 3.350048 4.695219 7.061148 4.014579 5.210175 43 H 7.542376 8.249844 2.210084 8.887735 9.511552 44 H 5.392713 4.652203 8.082079 5.858654 5.164944 45 H 9.207324 9.450307 2.733278 10.574909 10.795525 46 H 7.330118 6.545230 2.659114 8.569871 7.894901 47 H 11.206168 11.074283 4.641329 12.567723 12.451906 48 H 9.742646 8.743315 4.614765 10.953829 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791858 0.000000 23 C 4.761718 8.799866 0.000000 24 C 7.889532 2.532270 9.736539 0.000000 25 C 2.086653 7.655511 5.204229 8.115851 0.000000 26 C 8.910496 3.019375 11.032945 1.398951 9.210040 27 C 8.126298 3.764532 9.687879 1.398626 8.015486 28 C 9.991285 4.399001 12.128456 2.417414 10.087890 29 C 9.296286 4.943702 10.913588 2.418030 9.005918 30 C 10.170446 5.203060 12.078937 2.792512 9.998652 31 C 11.424625 6.606479 13.343501 4.219359 11.110413 32 H 4.767745 4.222083 4.827324 5.677455 5.908662 33 H 3.239189 3.779425 6.088763 4.654258 3.879715 34 H 2.642706 4.402566 5.188256 5.930574 4.126456 35 H 6.314920 4.844167 5.705685 4.822748 6.493037 36 H 5.973242 5.788577 4.299578 6.342461 6.424441 37 H 6.864147 4.693254 5.910813 5.330199 7.510000 38 H 3.744628 5.589149 5.043355 5.593859 3.222444 39 H 4.669757 7.182496 3.363348 7.317100 4.217479 40 H 4.587819 8.500851 2.156269 9.957271 5.816613 41 H 5.637105 9.353545 2.136792 9.739869 5.278684 42 H 1.077124 6.819336 4.894594 8.231712 3.143079 43 H 7.507777 1.076271 9.767091 2.938355 8.439192 44 H 3.127448 8.503149 5.729781 8.726147 1.077030 45 H 9.005069 2.721333 11.277828 2.156388 9.523272 46 H 7.544278 4.025673 8.785903 2.139168 7.330790 47 H 10.825806 5.057557 13.115266 3.397043 10.980316 48 H 9.665404 5.881906 11.063412 3.397907 9.161368 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116872 8.060033 7.491155 8.366732 33 H 5.700733 4.999868 6.808050 6.231140 7.041220 34 H 6.923250 6.443549 8.159237 7.755406 8.531047 35 H 6.172950 4.573602 7.098120 5.754562 6.922976 36 H 7.650967 6.267271 8.691233 7.496008 8.627375 37 H 6.514697 5.462696 7.588426 6.702695 7.674085 38 H 6.891069 5.291598 7.754836 6.369181 7.531039 39 H 8.694444 6.920953 9.574784 7.990965 9.265920 40 H 11.121568 10.208014 12.351337 11.532245 12.544071 41 H 11.112945 9.385127 12.036474 10.454496 11.740938 42 H 9.187520 8.623262 10.347486 9.848548 10.652792 43 H 2.910402 4.307466 4.243386 5.305602 5.282747 44 H 9.823190 8.485900 10.599507 9.368214 10.394112 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358966 3.320348 0.000000 34 H 9.900631 2.562845 1.772888 0.000000 35 H 8.158433 3.051447 4.241238 4.684683 0.000000 36 H 9.896331 2.503581 4.718174 4.514447 1.770872 37 H 8.971566 2.478921 4.893476 4.822193 1.768347 38 H 8.703066 4.021760 2.542104 3.481320 3.451792 39 H 10.411921 4.275018 4.487696 4.651915 3.447647 40 H 13.897056 4.515763 6.118435 4.701825 6.460989 41 H 12.878479 5.762693 6.552191 6.205033 5.489070 42 H 11.953128 4.685803 3.631679 2.541025 6.706765 43 H 6.615915 5.155744 4.595145 5.162663 5.902280 44 H 11.418311 6.842989 4.766717 5.174416 7.102113 45 H 4.570566 6.835335 5.862837 6.895562 6.658309 46 H 4.585395 5.543559 4.556057 5.982327 3.686154 47 H 2.667185 8.938088 7.672429 8.974694 8.124935 48 H 2.667297 8.013399 6.747030 8.315312 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791241 0.000000 39 H 3.055466 4.604983 2.384970 0.000000 40 H 4.984558 6.186018 5.968014 4.938624 0.000000 41 H 4.434149 6.199484 4.709917 2.494029 4.285751 42 H 6.207906 6.989126 4.556782 5.337869 4.230119 43 H 6.830526 5.666493 6.564179 8.234038 9.338812 44 H 7.101549 8.264566 3.739656 4.574154 6.584477 45 H 7.985980 6.764664 7.383935 9.193945 11.159259 46 H 5.410248 4.809993 4.430554 5.916675 9.453740 47 H 9.686096 8.518076 8.764784 10.624366 13.251040 48 H 7.716469 7.080949 6.490645 7.973148 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128116 0.000000 43 H 10.392407 7.465861 0.000000 44 H 5.474070 4.155701 9.290454 0.000000 45 H 11.551911 9.162526 2.247671 10.213707 0.000000 46 H 8.373035 8.100888 4.775001 7.773774 4.281633 47 H 13.082137 11.137107 4.691925 11.499610 2.448973 48 H 10.396469 10.303201 6.323591 9.414986 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650029533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251834626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2489 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2468 978. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003248 -0.000002203 2 9 0.000000357 -0.000003468 -0.000000809 3 9 0.000000178 -0.000000143 -0.000000565 4 8 -0.000000192 0.000001393 0.000000676 5 7 -0.000000279 -0.000001774 0.000002793 6 7 0.000000303 0.000000196 -0.000001354 7 7 -0.000001161 -0.000000271 0.000003921 8 7 -0.000001107 -0.000002117 0.000004891 9 7 -0.000000429 0.000005147 0.000000463 10 6 0.000000179 -0.000000398 -0.000000071 11 6 0.000000415 -0.000000339 -0.000001786 12 6 -0.000000203 -0.000001809 0.000001380 13 6 0.000000023 -0.000000232 -0.000000350 14 6 0.000000719 0.000000929 -0.000003228 15 6 0.000000511 -0.000001188 -0.000001720 16 6 0.000000191 -0.000001927 -0.000000404 17 6 -0.000000139 0.000001342 0.000000100 18 6 0.000000272 -0.000000542 -0.000001402 19 6 0.000000272 -0.000001840 -0.000000731 20 6 -0.000000118 0.000001395 0.000000027 21 6 -0.000000653 -0.000003116 0.000003879 22 6 0.000000622 -0.000002602 -0.000001641 23 6 0.000000131 -0.000000107 -0.000000747 24 6 0.000000244 0.000000603 -0.000000926 25 6 -0.000001068 -0.000000558 0.000005335 26 6 0.000000268 -0.000000101 -0.000001036 27 6 -0.000000016 0.000002461 -0.000000609 28 6 0.000000037 0.000001072 -0.000000594 29 6 -0.000000197 0.000003569 -0.000000110 30 6 -0.000000098 0.000002983 -0.000000247 31 6 -0.000000313 0.000004006 0.000000276 32 1 0.000000689 -0.000001901 -0.000002417 33 1 -0.000000343 -0.000001633 0.000001710 34 1 0.000000010 -0.000003332 0.000000778 35 1 0.000000488 0.000002229 -0.000002636 36 1 0.000000691 0.000001335 -0.000003253 37 1 0.000000997 0.000000744 -0.000004514 38 1 -0.000000527 0.000001396 0.000001943 39 1 -0.000000294 0.000002576 0.000000482 40 1 0.000000397 -0.000003111 -0.000001062 41 1 -0.000000182 0.000002706 0.000000216 42 1 -0.000000532 -0.000004390 0.000003235 43 1 0.000000632 -0.000003364 -0.000001659 44 1 -0.000001475 0.000000354 0.000006302 45 1 0.000000396 -0.000001489 -0.000001325 46 1 -0.000000042 0.000002955 -0.000000495 47 1 0.000000118 0.000000555 -0.000000657 48 1 -0.000000343 0.000005058 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000061 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.91D-11 DEPred=-3.77D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.45545441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Quartic linear search produced a step of -0.33091. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 -0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 -0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88623 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 -0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.378564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568445 2.601299 2 9 0 -3.556838 -0.948633 1.732520 3 9 0 -6.924167 -0.956236 -1.508443 4 8 0 -0.782460 0.317869 -1.213058 5 7 0 -2.185517 1.986129 0.811774 6 7 0 1.563811 -1.043261 0.235929 7 7 0 -1.977168 2.728115 -0.296793 8 7 0 -3.799987 3.456470 0.806329 9 7 0 8.661253 0.770466 -1.745187 10 6 0 -1.503147 -0.183675 -0.114877 11 6 0 -0.863789 -1.545504 0.272737 12 6 0 -1.377442 0.813515 1.056468 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773883 -2.473137 -0.935634 15 6 0 0.492090 -1.363910 0.888204 16 6 0 -3.929420 -0.769892 0.444905 17 6 0 -3.407400 -0.218017 -1.795945 18 6 0 2.656646 -0.934454 1.064373 19 6 0 -5.260752 -0.965006 0.137141 20 6 0 -4.734531 -0.403547 -2.158107 21 6 0 -3.281063 2.423671 1.445413 22 6 0 2.397081 -1.182587 2.384954 23 6 0 -5.637960 -0.774184 -1.180004 24 6 0 3.953442 -0.572926 0.482732 25 6 0 -2.970378 3.596939 -0.251950 26 6 0 5.120803 -0.537388 1.252841 27 6 0 4.031236 -0.254654 -0.876976 28 6 0 6.331904 -0.191536 0.686075 29 6 0 5.237735 0.091857 -1.455186 30 6 0 6.396813 0.125696 -0.674844 31 6 0 7.646046 0.481588 -1.265315 32 1 0 -1.518436 -1.986326 1.025282 33 1 0 -0.334417 1.113624 1.139831 34 1 0 -1.701173 0.378217 1.996736 35 1 0 -0.098827 -2.050047 -1.675084 36 1 0 -1.754764 -2.608261 -1.388277 37 1 0 -0.394641 -3.447278 -0.632351 38 1 0 -1.022493 1.255021 -1.303294 39 1 0 -2.679148 0.066381 -2.540513 40 1 0 -5.972093 -1.251214 0.896121 41 1 0 -5.068063 -0.265304 -3.175533 42 1 0 -3.649189 1.970915 2.350781 43 1 0 3.071653 -1.160822 3.223308 44 1 0 -3.091763 4.355837 -1.006491 45 1 0 5.088270 -0.786909 2.303827 46 1 0 3.129394 -0.282520 -1.469869 47 1 0 7.228766 -0.167800 1.287733 48 1 0 5.289339 0.337075 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941974 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075261 4.854510 7 N 5.853846 4.486864 6.286122 2.841858 1.350139 8 N 7.008934 4.507980 5.881381 4.799397 2.183677 9 N 9.329282 12.819185 15.682565 9.469515 11.210188 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954012 4.145841 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289310 16 C 5.209067 1.352301 3.580336 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249320 9.920274 4.310737 5.660402 19 C 6.519258 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585653 21 C 5.786121 3.395720 5.781111 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030561 5.789289 23 C 7.460995 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622823 11.064993 5.108619 6.659118 25 C 6.973051 4.994425 6.159758 4.057464 2.083801 26 C 4.693866 8.700613 12.364522 6.454505 7.742415 27 C 4.962487 8.054188 10.995991 4.859260 6.820631 28 C 6.064791 9.972736 13.458235 7.381082 8.792297 29 C 6.276922 9.412152 12.207096 6.029300 7.989496 30 C 6.749111 10.296833 13.390817 7.201984 8.906607 31 C 8.172086 11.684911 14.643003 8.430258 10.160589 32 H 2.789244 2.394176 6.058282 3.295624 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183850 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978225 6.914438 2.507558 5.179716 36 H 4.821292 3.967520 5.428292 3.088415 5.112161 37 H 3.909530 4.672830 7.043262 3.829354 5.900394 38 H 5.132299 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894475 40 H 6.937039 2.573825 2.602957 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749504 5.410789 42 H 5.647601 2.985722 5.846991 4.863295 2.123937 43 H 2.442976 6.797380 11.061091 6.059873 6.584575 44 H 7.926608 5.987978 6.569429 4.656258 3.121360 45 H 4.423412 8.665474 12.603996 6.932135 7.926156 46 H 4.890312 7.443433 10.076183 3.965983 6.212966 47 H 6.762499 10.822975 14.448036 8.406520 9.669264 48 H 7.097244 9.893114 12.322243 6.207982 8.342726 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024476 2.251677 0.000000 9 N 7.588682 10.913580 13.000283 0.000000 10 C 3.204400 2.955726 4.401677 10.338438 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573775 2.420059 3.593955 10.422404 1.543450 13 C 4.635002 3.282230 4.147051 11.755469 1.526407 14 C 2.980255 5.376712 6.881277 10.009902 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503998 4.073997 4.243762 12.872228 2.558087 17 C 5.433460 3.601765 4.519713 12.109173 2.540345 18 C 1.375662 6.061305 7.812484 6.845121 4.388413 19 C 6.825727 4.960783 4.704370 14.155467 3.846244 20 C 6.768290 4.568900 4.955904 13.453469 3.829488 21 C 6.079085 2.197296 1.320752 12.471243 3.520475 22 C 2.309125 6.451311 7.900415 7.753214 4.739067 23 C 7.344575 5.142719 5.022161 14.393501 4.310439 24 C 2.447950 6.832032 8.743935 5.378830 5.503000 25 C 6.506024 1.320352 1.352012 12.062899 4.057659 26 C 3.733926 7.965304 9.784210 4.820108 6.772922 27 C 2.819334 6.733086 8.828025 4.820966 5.587059 28 C 4.864440 8.861776 10.769291 3.501764 7.875887 29 C 4.200724 7.768305 9.905326 3.502154 6.878360 30 C 5.055084 8.777191 10.828789 2.586319 7.925821 31 C 6.447672 9.929308 12.006386 1.159471 9.245204 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012053 2.714609 4.196466 9.453209 2.150165 34 H 3.972551 3.295220 3.911232 11.024324 2.194048 35 H 2.725795 5.315890 7.083624 9.203217 2.808862 36 H 4.012507 5.451395 6.766106 10.956120 2.750177 37 H 3.220054 6.383767 7.831215 10.051715 3.485351 38 H 3.786855 2.023476 4.124483 9.705926 1.926969 39 H 5.190630 3.551322 4.893908 11.390038 2.707253 40 H 7.567625 5.763465 5.185403 15.006615 4.704597 41 H 7.498336 5.177000 5.595967 13.842428 4.699245 42 H 6.382259 3.221592 2.148243 13.029390 3.915000 43 H 3.348409 7.280490 8.624419 7.723952 5.746920 44 H 7.236590 2.096538 2.144005 12.309912 4.891406 45 H 4.094353 8.308973 9.962424 5.620155 7.047041 46 H 2.437113 6.042930 8.196184 5.637911 4.827650 47 H 5.827901 9.779891 11.618970 3.482953 8.843860 48 H 4.827374 7.962423 10.164575 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396512 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815361 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994502 5.375215 22 C 3.902108 4.471724 6.136364 4.769365 2.429430 23 C 5.049564 5.067013 2.784050 5.158042 6.496367 24 C 4.918914 5.538024 6.991659 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147540 6.640081 8.275352 6.579048 4.716044 27 C 5.191282 5.842344 7.011912 5.292852 4.107537 28 C 7.333627 7.783401 9.376165 7.637268 5.959760 29 C 6.549448 7.112648 8.277420 6.556576 5.489251 30 C 7.510471 7.994347 9.381567 7.631568 6.287114 31 C 8.882117 9.323313 10.679007 8.929406 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012350 35 H 2.152612 4.158872 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756704 6.230369 5.514561 43 H 4.933716 5.328005 7.129711 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010662 45 H 6.334651 6.776628 8.535251 6.906686 4.843737 46 H 4.536223 5.281594 6.177567 4.507747 3.699362 47 H 8.271501 8.665060 10.352896 8.619764 6.853692 48 H 7.009063 7.573953 8.532536 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408845 4.183404 6.832172 4.136892 4.805318 22 C 6.630138 7.218193 1.368531 7.983885 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713645 1.466523 9.229005 9.082047 25 C 4.524884 4.138694 7.343679 5.119428 4.769649 26 C 9.089189 9.062414 2.503048 10.450087 10.429769 27 C 8.086092 7.495276 2.473957 9.374118 8.860143 28 C 10.280439 10.050630 3.768628 11.631391 11.428048 29 C 9.401579 8.657396 3.750135 10.671022 10.009276 30 C 10.425306 9.874088 4.258832 11.736600 11.242197 31 C 11.767857 11.088268 5.685660 13.063114 12.444244 32 H 2.762136 3.828110 4.305725 3.979551 4.793999 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645749 4.234731 5.203377 35 H 4.561425 3.783861 4.042500 5.577360 4.943078 36 H 3.386634 2.934394 5.317674 4.161628 3.785817 37 H 4.563282 4.567144 4.301570 5.516597 5.516056 38 H 3.950530 2.846107 4.892413 4.996620 4.154609 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350062 4.695233 7.061131 4.014594 5.210192 43 H 7.542372 8.249843 2.210084 8.887730 9.511551 44 H 5.392710 4.652204 8.082071 5.858650 5.164943 45 H 9.207313 9.450301 2.733278 10.574900 10.795519 46 H 7.330125 6.545240 2.659115 8.569878 7.894911 47 H 11.206158 11.074277 4.641329 12.567715 12.451901 48 H 9.742651 8.743323 4.614765 10.953835 10.057215 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889512 2.532270 9.736539 0.000000 25 C 2.086654 7.655504 5.204229 8.115837 0.000000 26 C 8.910460 3.019374 11.032941 1.398951 9.210009 27 C 8.126293 3.764533 9.687884 1.398626 8.015487 28 C 9.991247 4.399000 12.128453 2.417414 10.087858 29 C 9.296276 4.943702 10.913593 2.418030 9.005914 30 C 10.170421 5.203059 12.078938 2.792512 9.998632 31 C 11.424597 6.606479 13.343502 4.219359 11.110390 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779417 6.088763 4.654241 3.879716 34 H 2.642706 4.402557 5.188256 5.930560 4.126456 35 H 6.314925 4.844167 5.705693 4.822752 6.493039 36 H 5.973251 5.788578 4.299585 6.342465 6.424442 37 H 6.864152 4.693258 5.910817 5.330209 7.510001 38 H 3.744632 5.589149 5.043353 5.593854 3.222446 39 H 4.669767 7.182496 3.363347 7.317101 4.217484 40 H 4.587826 8.500848 2.156269 9.957269 5.816610 41 H 5.637118 9.353545 2.136792 9.739870 5.278687 42 H 1.077124 6.819320 4.894612 8.231690 3.143079 43 H 7.507762 1.076271 9.767088 2.938355 8.439185 44 H 3.127449 8.503144 5.729777 8.726134 1.077030 45 H 9.005022 2.721330 11.277822 2.156389 9.523231 46 H 7.544288 4.025675 8.785912 2.139168 7.330807 47 H 10.825760 5.057555 13.115261 3.397043 10.980274 48 H 9.665404 5.881906 11.063420 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700704 4.999862 6.808022 6.231131 7.041201 34 H 6.923226 6.443544 8.159214 7.755399 8.531031 35 H 6.172958 4.573602 7.098129 5.754564 6.922982 36 H 7.650976 6.267271 8.691242 7.496009 8.627381 37 H 6.514716 5.462698 7.588446 6.702700 7.674099 38 H 6.891055 5.291602 7.754822 6.369182 7.531031 39 H 8.694441 6.920959 9.574782 7.990971 9.265922 40 H 11.121562 10.208016 12.351331 11.532247 12.544069 41 H 11.112943 9.385133 12.036474 10.454503 11.740942 42 H 9.187481 8.623254 10.347447 9.848536 10.652765 43 H 2.910399 4.307466 4.243383 5.305603 5.282746 44 H 9.823160 8.485902 10.599476 9.368212 10.394093 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358946 3.320349 0.000000 34 H 9.900614 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971581 2.478920 4.893474 4.822193 1.768347 38 H 8.703057 4.021760 2.542106 3.481320 3.451791 39 H 10.411924 4.275015 4.487697 4.651915 3.447650 40 H 13.897054 4.515765 6.118435 4.701825 6.460997 41 H 12.878483 5.762692 6.552192 6.205033 5.489077 42 H 11.953099 4.685810 3.631675 2.541024 6.706772 43 H 6.615913 5.155744 4.595138 5.162653 5.902280 44 H 11.418290 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862802 6.895532 6.658320 46 H 4.585395 5.543559 4.556066 5.982332 3.686146 47 H 2.667185 8.938090 7.672395 8.974666 8.124946 48 H 2.667297 8.013399 6.747028 8.315310 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055461 4.604982 2.384970 0.000000 40 H 4.984568 6.186025 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337883 4.230134 43 H 6.830527 5.666497 6.564179 8.234038 9.338807 44 H 7.101548 8.264567 3.739657 4.574157 6.584471 45 H 7.985992 6.764689 7.383917 9.193939 11.159249 46 H 5.410242 4.809984 4.430569 5.916686 9.453747 47 H 9.686108 8.518100 8.764765 10.624362 13.251031 48 H 7.716468 7.080949 6.490652 7.973158 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465842 0.000000 44 H 5.474070 4.155702 9.290448 0.000000 45 H 11.551907 9.162477 2.247666 10.213667 0.000000 46 H 8.373045 8.100896 4.775003 7.773794 4.281633 47 H 13.082135 11.137059 4.691922 11.499568 2.448973 48 H 10.396479 10.303198 6.323592 9.414994 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652504946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254310084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003303 -0.000002033 2 9 0.000000411 -0.000003471 -0.000000882 3 9 0.000000163 -0.000000137 -0.000000608 4 8 -0.000000260 0.000001369 0.000000593 5 7 -0.000000605 -0.000001842 0.000003002 6 7 0.000000347 0.000000195 -0.000001373 7 7 -0.000000850 -0.000000215 0.000004019 8 7 -0.000001010 -0.000002263 0.000005111 9 7 -0.000000417 0.000005087 0.000000494 10 6 0.000000067 -0.000000332 0.000000022 11 6 0.000000474 -0.000000659 -0.000001885 12 6 -0.000000205 -0.000001837 0.000001349 13 6 0.000000081 -0.000000276 -0.000000138 14 6 0.000000673 0.000001016 -0.000003150 15 6 0.000000488 -0.000001034 -0.000001753 16 6 0.000000186 -0.000001845 -0.000000583 17 6 -0.000000085 0.000001362 0.000000104 18 6 0.000000330 -0.000000606 -0.000001401 19 6 0.000000316 -0.000001836 -0.000000781 20 6 -0.000000112 0.000001424 -0.000000045 21 6 -0.000000693 -0.000002972 0.000003634 22 6 0.000000537 -0.000002492 -0.000001669 23 6 0.000000123 -0.000000198 -0.000000414 24 6 0.000000157 0.000000568 -0.000000971 25 6 -0.000001300 -0.000000627 0.000005284 26 6 0.000000226 -0.000000075 -0.000001006 27 6 -0.000000020 0.000002439 -0.000000517 28 6 0.000000107 0.000001053 -0.000000617 29 6 -0.000000216 0.000003626 -0.000000157 30 6 -0.000000144 0.000002923 -0.000000178 31 6 -0.000000234 0.000004127 0.000000157 32 1 0.000000677 -0.000001879 -0.000002444 33 1 -0.000000283 -0.000001665 0.000001682 34 1 -0.000000003 -0.000003244 0.000000768 35 1 0.000000482 0.000002236 -0.000002635 36 1 0.000000674 0.000001323 -0.000003270 37 1 0.000001001 0.000000731 -0.000004506 38 1 -0.000000546 0.000001449 0.000001920 39 1 -0.000000235 0.000002607 0.000000421 40 1 0.000000445 -0.000003097 -0.000001101 41 1 -0.000000195 0.000002707 0.000000164 42 1 -0.000000464 -0.000004345 0.000003092 43 1 0.000000603 -0.000003410 -0.000001666 44 1 -0.000001474 0.000000382 0.000006280 45 1 0.000000400 -0.000001531 -0.000001320 46 1 -0.000000049 0.000002980 -0.000000490 47 1 0.000000121 0.000000523 -0.000000669 48 1 -0.000000332 0.000005062 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 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= -1.32D-11 DEPred=-1.38D-11 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.35602673D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.198772D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568445 2.601299 2 9 0 -3.556837 -0.948633 1.732521 3 9 0 -6.924166 -0.956239 -1.508443 4 8 0 -0.782461 0.317870 -1.213058 5 7 0 -2.185519 1.986130 0.811773 6 7 0 1.563812 -1.043258 0.235930 7 7 0 -1.977170 2.728117 -0.296794 8 7 0 -3.799991 3.456469 0.806326 9 7 0 8.661254 0.770462 -1.745188 10 6 0 -1.503147 -0.183674 -0.114877 11 6 0 -0.863789 -1.545503 0.272738 12 6 0 -1.377443 0.813517 1.056468 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473136 -0.935633 15 6 0 0.492091 -1.363907 0.888205 16 6 0 -3.929419 -0.769892 0.444905 17 6 0 -3.407400 -0.218017 -1.795944 18 6 0 2.656647 -0.934453 1.064374 19 6 0 -5.260752 -0.965007 0.137141 20 6 0 -4.734530 -0.403548 -2.158107 21 6 0 -3.281066 2.423670 1.445410 22 6 0 2.397083 -1.182587 2.384954 23 6 0 -5.637960 -0.774186 -1.180003 24 6 0 3.953442 -0.572926 0.482732 25 6 0 -2.970381 3.596938 -0.251953 26 6 0 5.120805 -0.537394 1.252840 27 6 0 4.031236 -0.254650 -0.876975 28 6 0 6.331906 -0.191542 0.686074 29 6 0 5.237735 0.091862 -1.455185 30 6 0 6.396814 0.125694 -0.674845 31 6 0 7.646047 0.481585 -1.265315 32 1 0 -1.518435 -1.986324 1.025283 33 1 0 -0.334418 1.113627 1.139832 34 1 0 -1.701174 0.378219 1.996736 35 1 0 -0.098826 -2.050046 -1.675083 36 1 0 -1.754762 -2.608260 -1.388276 37 1 0 -0.394639 -3.447277 -0.632350 38 1 0 -1.022495 1.255022 -1.303294 39 1 0 -2.679148 0.066381 -2.540513 40 1 0 -5.972092 -1.251216 0.896122 41 1 0 -5.068063 -0.265305 -3.175533 42 1 0 -3.649193 1.970914 2.350778 43 1 0 3.071655 -1.160824 3.223308 44 1 0 -3.091767 4.355836 -1.006494 45 1 0 5.088273 -0.786919 2.303825 46 1 0 3.129393 -0.282511 -1.469866 47 1 0 7.228769 -0.167810 1.287730 48 1 0 5.289338 0.337082 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521006 4.240003 6.279422 0.000000 5 N 4.941977 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075261 4.854510 7 N 5.853848 4.486864 6.286123 2.841858 1.350139 8 N 7.008937 4.507980 5.881378 4.799396 2.183677 9 N 9.329282 12.819185 15.682566 9.469517 11.210192 10 C 3.787831 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544489 2.883050 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145840 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249320 9.920274 4.310739 5.660405 19 C 6.519258 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585652 21 C 5.786124 3.395719 5.781108 4.212467 1.339089 22 C 1.710648 5.994128 10.104229 5.030563 5.789292 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622823 11.064993 5.108621 6.659121 25 C 6.973054 4.994425 6.159757 4.057463 2.083801 26 C 4.693866 8.700614 12.364523 6.454508 7.742421 27 C 4.962487 8.054188 10.995991 4.859261 6.820632 28 C 6.064791 9.972737 13.458236 7.381085 8.792303 29 C 6.276921 9.412152 12.207096 6.029301 7.989497 30 C 6.749111 10.296833 13.390817 7.201986 8.906610 31 C 8.172086 11.684912 14.643004 8.430260 10.160593 32 H 2.789243 2.394175 6.058281 3.295624 4.033730 33 H 3.239402 3.871457 7.397465 2.523898 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385292 4.978224 6.914438 2.507558 5.179716 36 H 4.821292 3.967519 5.428291 3.088415 5.112160 37 H 3.909528 4.672829 7.043261 3.829355 5.900394 38 H 5.132301 4.527158 6.305671 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894474 40 H 6.937039 2.573825 2.602957 5.817468 4.982535 41 H 8.298028 5.180707 2.588764 4.749503 5.410788 42 H 5.647604 2.985720 5.846987 4.863295 2.123937 43 H 2.442976 6.797380 11.061092 6.059875 6.584580 44 H 7.926611 5.987978 6.569428 4.656257 3.121360 45 H 4.423412 8.665476 12.603997 6.932138 7.926164 46 H 4.890311 7.443432 10.076182 3.965982 6.212963 47 H 6.762499 10.822977 14.448037 8.406523 9.669272 48 H 7.097244 9.893113 12.322242 6.207982 8.342724 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588682 10.913584 13.000288 0.000000 10 C 3.204401 2.955726 4.401676 10.338440 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573776 2.420059 3.593955 10.422407 1.543450 13 C 4.635002 3.282231 4.147049 11.755470 1.526406 14 C 2.980255 5.376713 6.881276 10.009901 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073998 4.243760 12.872228 2.558087 17 C 5.433460 3.601765 4.519710 12.109174 2.540344 18 C 1.375662 6.061307 7.812487 6.845121 4.388414 19 C 6.825727 4.960783 4.704368 14.155467 3.846243 20 C 6.768290 4.568900 4.955901 13.453470 3.829487 21 C 6.079085 2.197296 1.320752 12.471248 3.520474 22 C 2.309125 6.451315 7.900420 7.753214 4.739068 23 C 7.344575 5.142720 5.022158 14.393502 4.310438 24 C 2.447950 6.832035 8.743939 5.378830 5.503001 25 C 6.506024 1.320352 1.352012 12.062904 4.057659 26 C 3.733926 7.965310 9.784218 4.820108 6.772924 27 C 2.819334 6.733086 8.828025 4.820966 5.587059 28 C 4.864439 8.861781 10.769298 3.501764 7.875889 29 C 4.200724 7.768305 9.905327 3.502154 6.878360 30 C 5.055084 8.777194 10.828794 2.586319 7.925822 31 C 6.447672 9.929312 12.006391 1.159471 9.245205 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012054 2.714609 4.196467 9.453212 2.150165 34 H 3.972552 3.295220 3.911232 11.024326 2.194048 35 H 2.725794 5.315891 7.083623 9.203216 2.808862 36 H 4.012507 5.451395 6.766105 10.956119 2.750177 37 H 3.220054 6.383767 7.831214 10.051713 3.485350 38 H 3.786857 2.023476 4.124482 9.705929 1.926969 39 H 5.190630 3.551321 4.893906 11.390039 2.707253 40 H 7.567625 5.763466 5.185401 15.006616 4.704597 41 H 7.498336 5.177000 5.595963 13.842429 4.699245 42 H 6.382259 3.221592 2.148243 13.029395 3.914999 43 H 3.348409 7.280495 8.624425 7.723952 5.746921 44 H 7.236591 2.096538 2.144005 12.309918 4.891406 45 H 4.094353 8.308981 9.962433 5.620155 7.047044 46 H 2.437113 6.042926 8.196181 5.637911 4.827648 47 H 5.827901 9.779898 11.618980 3.482953 8.843863 48 H 4.827374 7.962421 10.164574 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396514 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431658 5.994501 5.375215 22 C 3.902108 4.471727 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538026 6.991660 5.288682 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640086 8.275353 6.579046 4.716044 27 C 5.191282 5.842344 7.011911 5.292852 4.107537 28 C 7.333626 7.783405 9.376166 7.637266 5.959760 29 C 6.549448 7.112648 8.277420 6.556576 5.489251 30 C 7.510471 7.994349 9.381567 7.631567 6.287114 31 C 8.882117 9.323316 10.679008 8.929405 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884526 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756701 6.230368 5.514561 43 H 4.933716 5.328009 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776634 8.535253 6.906683 4.843736 46 H 4.536223 5.281591 6.177566 4.507749 3.699362 47 H 8.271501 8.665065 10.352898 8.619762 6.853692 48 H 7.009063 7.573952 8.532535 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408843 4.183402 6.832175 4.136889 4.805315 22 C 6.630138 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713646 1.466523 9.229005 9.082048 25 C 4.524883 4.138693 7.343682 5.119427 4.769647 26 C 9.089190 9.062415 2.503048 10.450088 10.429770 27 C 8.086092 7.495276 2.473957 9.374117 8.860143 28 C 10.280440 10.050632 3.768628 11.631392 11.428050 29 C 9.401579 8.657396 3.750135 10.671021 10.009276 30 C 10.425307 9.874089 4.258832 11.736601 11.242197 31 C 11.767858 11.088269 5.685660 13.063114 12.444245 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625851 5.440117 5.704315 34 H 2.948121 4.201325 4.645752 4.234730 5.203377 35 H 4.561425 3.783861 4.042499 5.577360 4.943079 36 H 3.386633 2.934394 5.317673 4.161627 3.785817 37 H 4.563282 4.567143 4.301569 5.516596 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350058 4.695230 7.061134 4.014590 5.210188 43 H 7.542373 8.249844 2.210084 8.887731 9.511552 44 H 5.392709 4.652203 8.082074 5.858649 5.164942 45 H 9.207315 9.450302 2.733278 10.574901 10.795521 46 H 7.330124 6.545239 2.659114 8.569877 7.894911 47 H 11.206160 11.074279 4.641329 12.567716 12.451903 48 H 9.742650 8.743323 4.614765 10.953834 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761726 8.799865 0.000000 24 C 7.889516 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204227 8.115840 0.000000 26 C 8.910467 3.019374 11.032942 1.398951 9.210016 27 C 8.126293 3.764532 9.687884 1.398626 8.015487 28 C 9.991254 4.399000 12.128454 2.417414 10.087865 29 C 9.296277 4.943702 10.913593 2.418030 9.005915 30 C 10.170425 5.203059 12.078939 2.792512 9.998636 31 C 11.424602 6.606479 13.343503 4.219359 11.110395 32 H 4.767749 4.222082 4.827323 5.677455 5.908663 33 H 3.239187 3.779421 6.088763 4.654244 3.879717 34 H 2.642705 4.402560 5.188256 5.930563 4.126456 35 H 6.314924 4.844166 5.705693 4.822751 6.493039 36 H 5.973249 5.788577 4.299584 6.342465 6.424441 37 H 6.864151 4.693256 5.910816 5.330208 7.510001 38 H 3.744631 5.589152 5.043352 5.593857 3.222445 39 H 4.669765 7.182497 3.363348 7.317102 4.217482 40 H 4.587824 8.500848 2.156269 9.957269 5.816609 41 H 5.637114 9.353546 2.136792 9.739871 5.278685 42 H 1.077124 6.819325 4.894607 8.231694 3.143079 43 H 7.507768 1.076271 9.767089 2.938355 8.439190 44 H 3.127448 8.503148 5.729776 8.726137 1.077030 45 H 9.005032 2.721330 11.277823 2.156389 9.523240 46 H 7.544285 4.025674 8.785911 2.139168 7.330804 47 H 10.825769 5.057555 13.115262 3.397043 10.980283 48 H 9.665403 5.881906 11.063420 3.397907 9.161372 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700710 4.999862 6.808027 6.231132 7.041204 34 H 6.923230 6.443544 8.159218 7.755399 8.531033 35 H 6.172956 4.573602 7.098127 5.754564 6.922981 36 H 7.650974 6.267271 8.691240 7.496009 8.627381 37 H 6.514713 5.462699 7.588443 6.702701 7.674098 38 H 6.891060 5.291602 7.754827 6.369183 7.531034 39 H 8.694443 6.920959 9.574784 7.990972 9.265923 40 H 11.121562 10.208016 12.351332 11.532247 12.544069 41 H 11.112945 9.385133 12.036475 10.454503 11.740943 42 H 9.187488 8.623254 10.347454 9.848537 10.652769 43 H 2.910399 4.307466 4.243384 5.305603 5.282747 44 H 9.823168 8.485902 10.599483 9.368213 10.394098 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358949 3.320349 0.000000 34 H 9.900616 2.562846 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514447 1.770872 37 H 8.971579 2.478920 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542107 3.481320 3.451791 39 H 10.411925 4.275015 4.487697 4.651914 3.447651 40 H 13.897054 4.515764 6.118435 4.701824 6.460997 41 H 12.878484 5.762692 6.552192 6.205033 5.489077 42 H 11.953103 4.685808 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595142 5.162657 5.902279 44 H 11.418295 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835337 5.862809 6.895537 6.658317 46 H 4.585395 5.543560 4.556063 5.982330 3.686148 47 H 2.667186 8.938090 7.672402 8.974671 8.124944 48 H 2.667297 8.013399 6.747027 8.315309 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055461 4.604982 2.384969 0.000000 40 H 4.984567 6.186023 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207916 6.989131 4.556785 5.337880 4.230130 43 H 6.830526 5.666494 6.564183 8.234039 9.338807 44 H 7.101547 8.264566 3.739656 4.574155 6.584471 45 H 7.985989 6.764684 7.383922 9.193941 11.159250 46 H 5.410244 4.809987 4.430567 5.916685 9.453746 47 H 9.686105 8.518096 8.764771 10.624364 13.251032 48 H 7.716469 7.080951 6.490652 7.973157 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392407 7.465848 0.000000 44 H 5.474069 4.155701 9.290454 0.000000 45 H 11.551909 9.162486 2.247666 10.213676 0.000000 46 H 8.373045 8.100893 4.775003 7.773790 4.281633 47 H 13.082136 11.137067 4.691922 11.499578 2.448973 48 H 10.396479 10.303198 6.323592 9.414992 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651869814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253674944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003291 -0.000002017 2 9 0.000000386 -0.000003459 -0.000000929 3 9 0.000000148 -0.000000138 -0.000000627 4 8 -0.000000175 0.000001374 0.000000635 5 7 -0.000000627 -0.000001840 0.000003119 6 7 0.000000386 0.000000179 -0.000001393 7 7 -0.000000867 -0.000000370 0.000003946 8 7 -0.000000990 -0.000002385 0.000005089 9 7 -0.000000384 0.000005109 0.000000475 10 6 -0.000000009 -0.000000350 0.000000008 11 6 0.000000428 -0.000000617 -0.000001907 12 6 -0.000000234 -0.000001818 0.000001329 13 6 -0.000000003 -0.000000319 -0.000000052 14 6 0.000000682 0.000001011 -0.000003160 15 6 0.000000470 -0.000001085 -0.000001764 16 6 0.000000162 -0.000001871 -0.000000624 17 6 -0.000000046 0.000001364 0.000000124 18 6 0.000000315 -0.000000604 -0.000001364 19 6 0.000000391 -0.000001820 -0.000000770 20 6 -0.000000146 0.000001424 -0.000000085 21 6 -0.000000613 -0.000002944 0.000003616 22 6 0.000000545 -0.000002490 -0.000001674 23 6 0.000000102 -0.000000201 -0.000000340 24 6 0.000000142 0.000000587 -0.000000972 25 6 -0.000001331 -0.000000413 0.000005338 26 6 0.000000269 -0.000000078 -0.000000995 27 6 0.000000008 0.000002449 -0.000000552 28 6 0.000000117 0.000001097 -0.000000700 29 6 -0.000000129 0.000003598 -0.000000116 30 6 -0.000000097 0.000002937 -0.000000217 31 6 -0.000000414 0.000004071 0.000000252 32 1 0.000000687 -0.000001865 -0.000002439 33 1 -0.000000283 -0.000001647 0.000001675 34 1 0.000000024 -0.000003258 0.000000763 35 1 0.000000489 0.000002236 -0.000002640 36 1 0.000000683 0.000001328 -0.000003257 37 1 0.000001005 0.000000729 -0.000004506 38 1 -0.000000527 0.000001466 0.000001911 39 1 -0.000000240 0.000002596 0.000000411 40 1 0.000000443 -0.000003092 -0.000001111 41 1 -0.000000201 0.000002709 0.000000150 42 1 -0.000000450 -0.000004330 0.000003076 43 1 0.000000585 -0.000003398 -0.000001681 44 1 -0.000001466 0.000000385 0.000006266 45 1 0.000000395 -0.000001513 -0.000001316 46 1 -0.000000054 0.000002961 -0.000000496 47 1 0.000000101 0.000000539 -0.000000662 48 1 -0.000000341 0.000005046 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000036 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 Trust test= 0.00D+00 RLast= 8.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.02569886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 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R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 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0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.856157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568460 2.601289 2 9 0 -3.556834 -0.948633 1.732521 3 9 0 -6.924174 -0.956225 -1.508430 4 8 0 -0.782464 0.317865 -1.213066 5 7 0 -2.185510 1.986126 0.811774 6 7 0 1.563810 -1.043264 0.235923 7 7 0 -1.977167 2.728111 -0.296796 8 7 0 -3.799973 3.456475 0.806342 9 7 0 8.661254 0.770478 -1.745174 10 6 0 -1.503147 -0.183679 -0.114883 11 6 0 -0.863791 -1.545509 0.272727 12 6 0 -1.377435 0.813510 1.056463 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773885 -2.473139 -0.935646 15 6 0 0.492089 -1.363917 0.888196 16 6 0 -3.929420 -0.769889 0.444907 17 6 0 -3.407407 -0.218016 -1.795944 18 6 0 2.656643 -0.934459 1.064369 19 6 0 -5.260754 -0.965000 0.137148 20 6 0 -4.734539 -0.403542 -2.158102 21 6 0 -3.281048 2.423673 1.445422 22 6 0 2.397078 -1.182598 2.384948 23 6 0 -5.637966 -0.774177 -1.179996 24 6 0 3.953440 -0.572927 0.482731 25 6 0 -2.970372 3.596939 -0.251944 26 6 0 5.120794 -0.537359 1.252850 27 6 0 4.031243 -0.254682 -0.876982 28 6 0 6.331896 -0.191503 0.686088 29 6 0 5.237742 0.091833 -1.455188 30 6 0 6.396813 0.125701 -0.674838 31 6 0 7.646046 0.481597 -1.265304 32 1 0 -1.518438 -1.986333 1.025271 33 1 0 -0.334409 1.113617 1.139823 34 1 0 -1.701164 0.378211 1.996731 35 1 0 -0.098826 -2.050049 -1.675094 36 1 0 -1.754765 -2.608258 -1.388292 37 1 0 -0.394646 -3.447282 -0.632366 38 1 0 -1.022496 1.255017 -1.303301 39 1 0 -2.679156 0.066380 -2.540516 40 1 0 -5.972092 -1.251206 0.896131 41 1 0 -5.068074 -0.265298 -3.175527 42 1 0 -3.649168 1.970919 2.350793 43 1 0 3.071649 -1.160838 3.223303 44 1 0 -3.091761 4.355838 -1.006485 45 1 0 5.088255 -0.786856 2.303841 46 1 0 3.129406 -0.282570 -1.469882 47 1 0 7.228752 -0.167742 1.287753 48 1 0 5.289352 0.337029 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722098 4.673628 0.000000 4 O 4.521008 4.240003 6.279423 0.000000 5 N 4.941973 3.367656 6.041168 2.975166 0.000000 6 N 2.557707 5.335706 8.665808 3.075263 4.854504 7 N 5.853848 4.486860 6.286117 2.841857 1.350139 8 N 7.008931 4.507981 5.881388 4.799400 2.183677 9 N 9.329282 12.819180 15.682573 9.469519 11.210177 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954012 4.145846 6.360437 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289308 16 C 5.209062 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249314 9.920274 4.310741 5.660394 19 C 6.519252 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585654 21 C 5.786116 3.395722 5.781118 4.212470 1.339089 22 C 1.710648 5.994119 10.104226 5.030565 5.789283 23 C 7.460990 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622817 11.064995 5.108622 6.659108 25 C 6.973051 4.994423 6.159757 4.057466 2.083801 26 C 4.693865 8.700600 12.364521 6.454502 7.742389 27 C 4.962488 8.054190 10.996001 4.859273 6.820640 28 C 6.064790 9.972725 13.458235 7.381081 8.792273 29 C 6.276922 9.412153 12.207108 6.029311 7.989502 30 C 6.749111 10.296828 13.390823 7.201988 8.906597 31 C 8.172086 11.684906 14.643011 8.430262 10.160579 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239402 3.871457 7.397465 2.523898 2.072549 34 H 3.183845 2.296482 6.430141 3.339229 2.055263 35 H 4.385291 4.978230 6.914449 2.507558 5.179717 36 H 4.821292 3.967528 5.428300 3.088409 5.112161 37 H 3.909529 4.672833 7.043266 3.829353 5.900394 38 H 5.132304 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894477 40 H 6.937032 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410790 42 H 5.647593 2.985727 5.847002 4.863299 2.123937 43 H 2.442975 6.797370 11.061087 6.059878 6.584571 44 H 7.926610 5.987976 6.569426 4.656260 3.121360 45 H 4.423411 8.665456 12.603989 6.932127 7.926118 46 H 4.890313 7.443442 10.076198 3.966005 6.212991 47 H 6.762498 10.822960 14.448033 8.406515 9.669231 48 H 7.097245 9.893119 12.322259 6.207998 8.342742 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588683 10.913575 13.000268 0.000000 10 C 3.204399 2.955724 4.401679 10.338438 0.000000 11 C 2.479284 4.452841 5.824582 10.008106 1.553577 12 C 3.573768 2.420059 3.593955 10.422394 1.543450 13 C 4.635003 3.282227 4.147056 11.755472 1.526407 14 C 2.980258 5.376711 6.881282 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503997 4.073993 4.243765 12.872228 2.558087 17 C 5.433463 3.601763 4.519721 12.109181 2.540345 18 C 1.375662 6.061302 7.812475 6.845121 4.388412 19 C 6.825727 4.960778 4.704374 14.155469 3.846244 20 C 6.768294 4.568896 4.955913 13.453479 3.829488 21 C 6.079077 2.197296 1.320752 12.471227 3.520478 22 C 2.309125 6.451311 7.900407 7.753213 4.739066 23 C 7.344577 5.142715 5.022168 14.393508 4.310439 24 C 2.447950 6.832028 8.743924 5.378830 5.502999 25 C 6.506021 1.320353 1.352012 12.062891 4.057660 26 C 3.733927 7.965283 9.784178 4.820108 6.772915 27 C 2.819334 6.733101 8.828035 4.820966 5.587066 28 C 4.864441 8.861756 10.769260 3.501764 7.875881 29 C 4.200724 7.768317 9.905333 3.502154 6.878365 30 C 5.055085 8.777186 10.828776 2.586319 7.925821 31 C 6.447672 9.929303 12.006372 1.159471 9.245204 32 H 3.318539 4.917750 5.905716 10.904196 2.133013 33 H 3.012043 2.714611 4.196465 9.453195 2.150165 34 H 3.972542 3.295220 3.911231 11.024311 2.194048 35 H 2.725796 5.315889 7.083630 9.203221 2.808863 36 H 4.012508 5.451391 6.766112 10.956125 2.750176 37 H 3.220059 6.383765 7.831219 10.051724 3.485350 38 H 3.786857 2.023476 4.124486 9.705928 1.926968 39 H 5.190634 3.551321 4.893917 11.390049 2.707253 40 H 7.567624 5.763460 5.185405 15.006616 4.704598 41 H 7.498341 5.176997 5.595976 13.842441 4.699246 42 H 6.382250 3.221592 2.148243 13.029370 3.915004 43 H 3.348409 7.280491 8.624410 7.723952 5.746919 44 H 7.236589 2.096538 2.144005 12.309907 4.891407 45 H 4.094355 8.308940 9.962376 5.620154 7.047030 46 H 2.437112 6.042964 8.196215 5.637911 4.827665 47 H 5.827903 9.779862 11.618927 3.482954 8.843851 48 H 4.827374 7.962448 10.164596 3.483762 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842445 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396504 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125348 21 C 4.792990 2.523421 3.431665 5.994507 5.375212 22 C 3.902108 4.471719 6.136361 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158048 6.496367 24 C 4.918915 5.538014 6.991659 5.288686 3.573656 25 C 5.581912 3.463648 3.998931 6.491367 6.156188 26 C 6.147541 6.640060 8.275346 6.579058 4.716045 27 C 5.191283 5.842349 7.011920 5.292849 4.107538 28 C 7.333628 7.783381 9.376161 7.637277 5.959761 29 C 6.549449 7.112650 8.277428 6.556575 5.489252 30 C 7.510472 7.994337 9.381569 7.631573 6.287114 31 C 8.882118 9.323304 10.679010 8.929411 7.695621 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893331 4.193910 3.012345 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715922 3.897554 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645342 6.465169 41 H 5.586179 5.717900 3.413974 5.322752 6.973967 42 H 4.943880 2.859310 3.756712 6.230376 5.514556 43 H 4.933716 5.328001 7.129709 5.814389 3.485412 44 H 6.436314 4.443282 4.780872 7.211969 7.010663 45 H 6.334653 6.776598 8.535241 6.906701 4.843738 46 H 4.536223 5.281612 6.177582 4.507736 3.699363 47 H 8.271503 8.665034 10.352889 8.619777 6.853693 48 H 7.009064 7.573963 8.532549 6.864853 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408850 4.183412 6.832161 4.136897 4.805327 22 C 6.630133 7.218194 1.368531 7.983880 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885410 7.713649 1.466523 9.229003 9.082052 25 C 4.524883 4.138697 7.343674 5.119426 4.769651 26 C 9.089181 9.062413 2.503048 10.450081 10.429769 27 C 8.086098 7.495288 2.473957 9.374124 8.860155 28 C 10.280433 10.050632 3.768628 11.631386 11.428051 29 C 9.401584 8.657409 3.750136 10.671028 10.009289 30 C 10.425306 9.874095 4.258832 11.736601 11.242205 31 C 11.767857 11.088276 5.685660 13.063116 12.444254 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117597 4.453682 3.625838 5.440117 5.704316 34 H 2.948121 4.201325 4.645738 4.234730 5.203378 35 H 4.561432 3.783868 4.042501 5.577369 4.943087 36 H 3.386642 2.934393 5.317676 4.161637 3.785820 37 H 4.563285 4.567144 4.301576 5.516600 5.516058 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350070 4.695243 7.061116 4.014605 5.210204 43 H 7.542366 8.249843 2.210084 8.887724 9.511550 44 H 5.392708 4.652206 8.082068 5.858647 5.164944 45 H 9.207300 9.450295 2.733279 10.574889 10.795515 46 H 7.330138 6.545258 2.659115 8.569891 7.894929 47 H 11.206148 11.074276 4.641329 12.567707 12.451901 48 H 9.742661 8.743341 4.614766 10.953846 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761736 8.799861 0.000000 24 C 7.889499 2.532270 9.736541 0.000000 25 C 2.086654 7.655501 5.204229 8.115830 0.000000 26 C 8.910428 3.019372 11.032938 1.398951 9.209983 27 C 8.126299 3.764534 9.687894 1.398626 8.015501 28 C 9.991217 4.398999 12.128453 2.417414 10.087833 29 C 9.296279 4.943703 10.913603 2.418030 9.005926 30 C 10.170406 5.203059 12.078944 2.792512 9.998625 31 C 11.424582 6.606478 13.343509 4.219359 11.110382 32 H 4.767753 4.222081 4.827322 5.677456 5.908664 33 H 3.239184 3.779413 6.088763 4.654229 3.879717 34 H 2.642705 4.402547 5.188256 5.930548 4.126456 35 H 6.314930 4.844167 5.705703 4.822754 6.493043 36 H 5.973257 5.788579 4.299592 6.342468 6.424443 37 H 6.864155 4.693261 5.910820 5.330216 7.510003 38 H 3.744634 5.589153 5.043351 5.593856 3.222448 39 H 4.669775 7.182499 3.363348 7.317108 4.217489 40 H 4.587830 8.500841 2.156269 9.957266 5.816607 41 H 5.637127 9.353546 2.136792 9.739877 5.278690 42 H 1.077124 6.819305 4.894623 8.231674 3.143079 43 H 7.507751 1.076271 9.767084 2.938355 8.439182 44 H 3.127449 8.503143 5.729775 8.726129 1.077030 45 H 9.004976 2.721328 11.277814 2.156389 9.523191 46 H 7.544313 4.025677 8.785927 2.139168 7.330843 47 H 10.825718 5.057553 13.115257 3.397043 10.980238 48 H 9.665419 5.881907 11.063435 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700679 4.999866 6.807998 6.231132 7.041188 34 H 6.923203 6.443545 8.159192 7.755397 8.531019 35 H 6.172967 4.573597 7.098137 5.754562 6.922986 36 H 7.650985 6.267268 8.691250 7.496007 8.627386 37 H 6.514735 5.462694 7.588463 6.702699 7.674108 38 H 6.891047 5.291618 7.754816 6.369196 7.531034 39 H 8.694443 6.920974 9.574786 7.990987 9.265932 40 H 11.121553 10.208021 12.351324 11.532253 12.544068 41 H 11.112946 9.385147 12.036479 10.454519 11.740953 42 H 9.187446 8.623256 10.347413 9.848535 10.652747 43 H 2.910396 4.307468 4.243381 5.305603 5.282746 44 H 9.823137 8.485920 10.599453 9.368228 10.394089 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358933 3.320351 0.000000 34 H 9.900601 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514449 1.770872 37 H 8.971590 2.478919 4.893473 4.822192 1.768347 38 H 8.703060 4.021760 2.542108 3.481320 3.451791 39 H 10.411934 4.275012 4.487698 4.651915 3.447656 40 H 13.897054 4.515764 6.118435 4.701824 6.461006 41 H 12.878496 5.762689 6.552193 6.205034 5.489086 42 H 11.953079 4.685815 3.631672 2.541023 6.706778 43 H 6.615913 5.155742 4.595135 5.162644 5.902279 44 H 11.418285 6.842989 4.766720 5.174416 7.102118 45 H 4.570566 6.835340 5.862766 6.895499 6.658333 46 H 4.585395 5.543559 4.556085 5.982344 3.686133 47 H 2.667185 8.938092 7.672364 8.974637 8.124958 48 H 2.667297 8.013399 6.747037 8.315315 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055456 4.604980 2.384969 0.000000 40 H 4.984579 6.186029 5.968011 4.938623 0.000000 41 H 4.434150 6.199486 4.709914 2.494029 4.285751 42 H 6.207929 6.989138 4.556788 5.337892 4.230143 43 H 6.830527 5.666499 6.564185 8.234041 9.338798 44 H 7.101547 8.264567 3.739658 4.574160 6.584467 45 H 7.986005 6.764716 7.383901 9.193937 11.159236 46 H 5.410232 4.809967 4.430600 5.916706 9.453758 47 H 9.686119 8.518124 8.764753 10.624363 13.251021 48 H 7.716462 7.080940 6.490674 7.973178 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128146 0.000000 43 H 10.392406 7.465826 0.000000 44 H 5.474072 4.155702 9.290448 0.000000 45 H 11.551905 9.162428 2.247660 10.213629 0.000000 46 H 8.373064 8.100916 4.775006 7.773833 4.281633 47 H 13.082137 11.137013 4.691918 11.499534 2.448972 48 H 10.396500 10.303209 6.323593 9.415026 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652805833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254611033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003314 -0.000002072 2 9 0.000000461 -0.000003509 -0.000000726 3 9 0.000000155 -0.000000144 -0.000000597 4 8 -0.000000303 0.000001434 0.000000613 5 7 -0.000000590 -0.000001694 0.000002799 6 7 0.000000125 0.000000117 -0.000001388 7 7 -0.000000975 0.000000044 0.000003967 8 7 -0.000001136 -0.000002188 0.000005182 9 7 -0.000000414 0.000005059 0.000000512 10 6 0.000000027 -0.000000265 0.000000002 11 6 0.000000596 -0.000000761 -0.000001870 12 6 -0.000000137 -0.000001997 0.000001372 13 6 0.000000193 -0.000000209 -0.000000366 14 6 0.000000658 0.000001076 -0.000003130 15 6 0.000000484 -0.000000961 -0.000001809 16 6 0.000000441 -0.000001785 -0.000000569 17 6 -0.000000255 0.000001345 0.000000028 18 6 0.000000420 -0.000000623 -0.000001328 19 6 0.000000025 -0.000001906 -0.000000751 20 6 0.000000093 0.000001448 0.000000056 21 6 -0.000000847 -0.000003053 0.000003840 22 6 0.000000498 -0.000002447 -0.000001611 23 6 0.000000150 -0.000000140 -0.000000693 24 6 0.000000262 0.000000585 -0.000000915 25 6 -0.000000905 -0.000000919 0.000005117 26 6 0.000000200 -0.000000093 -0.000000992 27 6 -0.000000054 0.000002454 -0.000000496 28 6 0.000000028 0.000001028 -0.000000579 29 6 -0.000000167 0.000003649 -0.000000205 30 6 -0.000000099 0.000002911 -0.000000204 31 6 -0.000000237 0.000004179 0.000000120 32 1 0.000000653 -0.000001877 -0.000002435 33 1 -0.000000304 -0.000001665 0.000001650 34 1 -0.000000018 -0.000003224 0.000000836 35 1 0.000000467 0.000002230 -0.000002627 36 1 0.000000672 0.000001318 -0.000003273 37 1 0.000001003 0.000000725 -0.000004505 38 1 -0.000000527 0.000001406 0.000001928 39 1 -0.000000289 0.000002582 0.000000499 40 1 0.000000410 -0.000003117 -0.000001032 41 1 -0.000000190 0.000002689 0.000000246 42 1 -0.000000490 -0.000004359 0.000003128 43 1 0.000000593 -0.000003425 -0.000001678 44 1 -0.000001505 0.000000379 0.000006317 45 1 0.000000400 -0.000001534 -0.000001373 46 1 -0.000000077 0.000002981 -0.000000502 47 1 0.000000146 0.000000514 -0.000000663 48 1 -0.000000335 0.000005062 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000001870 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 0.000000053 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= -1.23D-11 DEPred=-6.86D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.81752769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 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-0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.588673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568441 2.601300 2 9 0 -3.556838 -0.948636 1.732519 3 9 0 -6.924164 -0.956240 -1.508448 4 8 0 -0.782461 0.317874 -1.213055 5 7 0 -2.185523 1.986129 0.811777 6 7 0 1.563812 -1.043257 0.235930 7 7 0 -1.977172 2.728118 -0.296789 8 7 0 -3.799997 3.456467 0.806328 9 7 0 8.661256 0.770455 -1.745191 10 6 0 -1.503147 -0.183673 -0.114875 11 6 0 -0.863788 -1.545501 0.272739 12 6 0 -1.377445 0.813517 1.056471 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773882 -2.473133 -0.935633 15 6 0 0.492092 -1.363905 0.888206 16 6 0 -3.929419 -0.769893 0.444904 17 6 0 -3.407399 -0.218014 -1.795944 18 6 0 2.656647 -0.934452 1.064374 19 6 0 -5.260751 -0.965009 0.137138 20 6 0 -4.734528 -0.403546 -2.158108 21 6 0 -3.281072 2.423668 1.445412 22 6 0 2.397083 -1.182583 2.384954 23 6 0 -5.637958 -0.774187 -1.180007 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970384 3.596938 -0.251949 26 6 0 5.120805 -0.537389 1.252840 27 6 0 4.031238 -0.254657 -0.876977 28 6 0 6.331906 -0.191539 0.686073 29 6 0 5.237737 0.091853 -1.455188 30 6 0 6.396816 0.125690 -0.674847 31 6 0 7.646049 0.481579 -1.265318 32 1 0 -1.518434 -1.986324 1.025283 33 1 0 -0.334421 1.113628 1.139836 34 1 0 -1.701177 0.378218 1.996738 35 1 0 -0.098826 -2.050042 -1.675083 36 1 0 -1.754762 -2.608258 -1.388276 37 1 0 -0.394637 -3.447274 -0.632351 38 1 0 -1.022495 1.255025 -1.303290 39 1 0 -2.679146 0.066386 -2.540512 40 1 0 -5.972092 -1.251220 0.896118 41 1 0 -5.068060 -0.265302 -3.175534 42 1 0 -3.649200 1.970909 2.350778 43 1 0 3.071655 -1.160819 3.223308 44 1 0 -3.091769 4.355838 -1.006489 45 1 0 5.088272 -0.786908 2.303826 46 1 0 3.129396 -0.282522 -1.469869 47 1 0 7.228769 -0.167803 1.287730 48 1 0 5.289341 0.337068 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521003 4.240003 6.279422 0.000000 5 N 4.941975 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075261 4.854513 7 N 5.853845 4.486866 6.286123 2.841858 1.350139 8 N 7.008936 4.507980 5.881376 4.799395 2.183677 9 N 9.329282 12.819188 15.682565 9.469519 11.210199 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822972 14 C 3.954013 4.145838 6.360429 2.804773 4.993114 15 C 1.743645 4.156819 7.804549 2.977946 4.289312 16 C 5.209068 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249322 9.920274 4.310738 5.660408 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585651 21 C 5.786123 3.395720 5.781106 4.212466 1.339089 22 C 1.710648 5.994129 10.104230 5.030561 5.789293 23 C 7.460996 3.583895 1.339904 4.976901 4.848284 24 C 3.971890 7.622825 11.064993 5.108621 6.659125 25 C 6.973051 4.994426 6.159756 4.057462 2.083800 26 C 4.693866 8.700615 12.364523 6.454507 7.742423 27 C 4.962487 8.054191 10.995991 4.859263 6.820640 28 C 6.064791 9.972739 13.458235 7.381085 8.792306 29 C 6.276922 9.412155 12.207096 6.029303 7.989506 30 C 6.749112 10.296836 13.390817 7.201987 8.906617 31 C 8.172086 11.684914 14.643003 8.430261 10.160600 32 H 2.789244 2.394174 6.058282 3.295625 4.033730 33 H 3.239399 3.871458 7.397464 2.523898 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978223 6.914435 2.507558 5.179716 36 H 4.821292 3.967516 5.428289 3.088416 5.112160 37 H 3.909530 4.672827 7.043260 3.829355 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328691 3.894473 40 H 6.937041 2.573825 2.602958 5.817468 4.982535 41 H 8.298028 5.180707 2.588763 4.749503 5.410786 42 H 5.647605 2.985720 5.846983 4.863294 2.123937 43 H 2.442976 6.797382 11.061093 6.059873 6.584580 44 H 7.926608 5.987980 6.569427 4.656257 3.121360 45 H 4.423412 8.665477 12.603997 6.932136 7.926162 46 H 4.890312 7.443435 10.076182 3.965986 6.212974 47 H 6.762499 10.822978 14.448036 8.406522 9.669273 48 H 7.097244 9.893116 12.322242 6.207986 8.342736 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588682 10.913591 13.000297 0.000000 10 C 3.204401 2.955726 4.401675 10.338442 0.000000 11 C 2.479284 4.452843 5.824579 10.008105 1.553577 12 C 3.573779 2.420059 3.593955 10.422413 1.543450 13 C 4.635002 3.282231 4.147048 11.755471 1.526406 14 C 2.980254 5.376713 6.881275 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073999 4.243760 12.872230 2.558086 17 C 5.433459 3.601765 4.519708 12.109173 2.540344 18 C 1.375662 6.061309 7.812490 6.845121 4.388415 19 C 6.825727 4.960784 4.704367 14.155469 3.846244 20 C 6.768290 4.568900 4.955898 13.453469 3.829487 21 C 6.079089 2.197296 1.320752 12.471257 3.520474 22 C 2.309125 6.451313 7.900421 7.753214 4.739068 23 C 7.344575 5.142720 5.022156 14.393502 4.310438 24 C 2.447950 6.832038 8.743944 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062912 4.057659 26 C 3.733926 7.965310 9.784220 4.820108 6.772924 27 C 2.819334 6.733094 8.828034 4.820966 5.587061 28 C 4.864440 8.861783 10.769302 3.501764 7.875890 29 C 4.200724 7.768314 9.905338 3.502154 6.878363 30 C 5.055084 8.777199 10.828801 2.586319 7.925824 31 C 6.447672 9.929318 12.006399 1.159471 9.245207 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012058 2.714609 4.196467 9.453219 2.150165 34 H 3.972555 3.295220 3.911232 11.024333 2.194048 35 H 2.725794 5.315890 7.083622 9.203214 2.808861 36 H 4.012506 5.451396 6.766103 10.956118 2.750177 37 H 3.220052 6.383767 7.831213 10.051709 3.485350 38 H 3.786857 2.023476 4.124481 9.705932 1.926969 39 H 5.190630 3.551321 4.893903 11.390038 2.707253 40 H 7.567625 5.763467 5.185400 15.006617 4.704597 41 H 7.498335 5.177000 5.595960 13.842427 4.699245 42 H 6.382263 3.221592 2.148243 13.029405 3.914998 43 H 3.348409 7.280493 8.624426 7.723953 5.746921 44 H 7.236593 2.096538 2.144005 12.309925 4.891406 45 H 4.094353 8.308978 9.962432 5.620154 7.047043 46 H 2.437113 6.042938 8.196193 5.637911 4.827653 47 H 5.827901 9.779898 11.618982 3.482953 8.843862 48 H 4.827374 7.962433 10.164587 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842437 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659717 4.396517 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711232 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375216 22 C 3.902108 4.471728 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918914 5.538030 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640087 8.275353 6.579046 4.716044 27 C 5.191282 5.842352 7.011913 5.292849 4.107537 28 C 7.333626 7.783408 9.376166 7.637265 5.959760 29 C 6.549448 7.112656 8.277421 6.556573 5.489251 30 C 7.510471 7.994354 9.381568 7.631566 6.287114 31 C 8.882116 9.323322 10.679009 8.929403 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586179 5.717898 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756699 6.230366 5.514563 43 H 4.933716 5.328009 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776633 8.535252 6.906685 4.843737 46 H 4.536222 5.281601 6.177568 4.507744 3.699362 47 H 8.271501 8.665067 10.352897 8.619762 6.853692 48 H 7.009063 7.573961 8.532538 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183400 6.832179 4.136888 4.805313 22 C 6.630139 7.218194 1.368531 7.983887 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885414 7.713645 1.466523 9.229006 9.082047 25 C 4.524884 4.138691 7.343683 5.119427 4.769646 26 C 9.089190 9.062414 2.503048 10.450089 10.429769 27 C 8.086094 7.495276 2.473957 9.374119 8.860143 28 C 10.280441 10.050631 3.768628 11.631393 11.428048 29 C 9.401581 8.657396 3.750135 10.671023 10.009276 30 C 10.425308 9.874088 4.258832 11.736602 11.242196 31 C 11.767859 11.088268 5.685660 13.063115 12.444244 32 H 2.762136 3.828111 4.305725 3.979551 4.793999 33 H 4.117596 4.453681 3.625854 5.440117 5.704314 34 H 2.948120 4.201325 4.645755 4.234730 5.203376 35 H 4.561422 3.783859 4.042499 5.577358 4.943076 36 H 3.386631 2.934394 5.317673 4.161624 3.785816 37 H 4.563280 4.567143 4.301568 5.516595 5.516055 38 H 3.950530 2.846106 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636191 1.078875 3.402707 41 H 3.828667 2.159467 8.837176 3.391242 1.079588 42 H 3.350057 4.695228 7.061138 4.014588 5.210185 43 H 7.542374 8.249844 2.210084 8.887732 9.511551 44 H 5.392710 4.652202 8.082075 5.858650 5.164941 45 H 9.207315 9.450301 2.733278 10.574902 10.795519 46 H 7.330127 6.545240 2.659115 8.569879 7.894911 47 H 11.206160 11.074278 4.641329 12.567717 12.451902 48 H 9.742653 8.743324 4.614765 10.953836 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761723 8.799865 0.000000 24 C 7.889521 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204227 8.115844 0.000000 26 C 8.910470 3.019374 11.032942 1.398951 9.210016 27 C 8.126302 3.764533 9.687884 1.398626 8.015495 28 C 9.991259 4.399000 12.128454 2.417414 10.087867 29 C 9.296287 4.943702 10.913593 2.418030 9.005924 30 C 10.170433 5.203059 12.078939 2.792512 9.998642 31 C 11.424611 6.606479 13.343503 4.219359 11.110402 32 H 4.767748 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779421 6.088762 4.654249 3.879716 34 H 2.642706 4.402562 5.188255 5.930567 4.126456 35 H 6.314923 4.844167 5.705690 4.822750 6.493038 36 H 5.973247 5.788578 4.299582 6.342464 6.424440 37 H 6.864150 4.693257 5.910815 5.330205 7.510000 38 H 3.744630 5.589150 5.043352 5.593857 3.222444 39 H 4.669762 7.182496 3.363347 7.317101 4.217480 40 H 4.587823 8.500850 2.156270 9.957270 5.816610 41 H 5.637112 9.353545 2.136792 9.739870 5.278683 42 H 1.077124 6.819327 4.894605 8.231700 3.143079 43 H 7.507770 1.076271 9.767090 2.938355 8.439189 44 H 3.127448 8.503146 5.729776 8.726140 1.077030 45 H 9.005032 2.721330 11.277822 2.156389 9.523237 46 H 7.544297 4.025675 8.785912 2.139168 7.330815 47 H 10.825772 5.057555 13.115262 3.397043 10.980283 48 H 9.665415 5.881907 11.063420 3.397907 9.161385 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366734 33 H 5.700712 4.999872 6.808031 6.231141 7.041210 34 H 6.923233 6.443552 8.159222 7.755407 8.531039 35 H 6.172957 4.573599 7.098127 5.754561 6.922979 36 H 7.650974 6.267269 8.691240 7.496007 8.627379 37 H 6.514713 5.462694 7.588441 6.702695 7.674094 38 H 6.891058 5.291607 7.754826 6.369188 7.531036 39 H 8.694441 6.920959 9.574782 7.990971 9.265922 40 H 11.121563 10.208018 12.351333 11.532249 12.544070 41 H 11.112943 9.385132 12.036473 10.454502 11.740941 42 H 9.187492 8.623264 10.347459 9.848547 10.652778 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823167 8.485910 10.599484 9.368222 10.394103 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358956 3.320348 0.000000 34 H 9.900623 2.562846 1.772888 0.000000 35 H 8.158437 3.051447 4.241236 4.684682 0.000000 36 H 9.896335 2.503582 4.718173 4.514447 1.770872 37 H 8.971575 2.478920 4.893475 4.822193 1.768347 38 H 8.703063 4.021760 2.542106 3.481320 3.451791 39 H 10.411924 4.275017 4.487696 4.651914 3.447649 40 H 13.897056 4.515765 6.118435 4.701824 6.460994 41 H 12.878483 5.762693 6.552191 6.205032 5.489075 42 H 11.953113 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595141 5.162658 5.902280 44 H 11.418301 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835337 5.862807 6.895538 6.658319 46 H 4.585395 5.543559 4.556075 5.982339 3.686143 47 H 2.667186 8.938090 7.672403 8.974673 8.124945 48 H 2.667297 8.013399 6.747039 8.315318 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055463 4.604982 2.384969 0.000000 40 H 4.984564 6.186022 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207914 6.989131 4.556784 5.337877 4.230128 43 H 6.830526 5.666495 6.564180 8.234038 9.338809 44 H 7.101547 8.264566 3.739656 4.574153 6.584472 45 H 7.985991 6.764686 7.383919 9.193939 11.159251 46 H 5.410240 4.809979 4.430575 5.916686 9.453748 47 H 9.686106 8.518096 8.764769 10.624362 13.251033 48 H 7.716465 7.080943 6.490659 7.973158 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392406 7.465851 0.000000 44 H 5.474067 4.155702 9.290452 0.000000 45 H 11.551907 9.162488 2.247666 10.213672 0.000000 46 H 8.373044 8.100905 4.775003 7.773802 4.281633 47 H 13.082134 11.137072 4.691922 11.499577 2.448972 48 H 10.396478 10.303210 6.323592 9.415005 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651245268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253050379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2781 2559. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003291 -0.000002038 2 9 0.000000360 -0.000003452 -0.000000936 3 9 0.000000157 -0.000000139 -0.000000602 4 8 -0.000000166 0.000001373 0.000000671 5 7 -0.000000492 -0.000001877 0.000003114 6 7 0.000000423 0.000000211 -0.000001383 7 7 -0.000001007 -0.000000386 0.000003960 8 7 -0.000001035 -0.000002341 0.000005032 9 7 -0.000000488 0.000005093 0.000000516 10 6 0.000000028 -0.000000363 -0.000000013 11 6 0.000000404 -0.000000532 -0.000001892 12 6 -0.000000229 -0.000001837 0.000001340 13 6 -0.000000041 -0.000000310 -0.000000078 14 6 0.000000690 0.000000967 -0.000003183 15 6 0.000000495 -0.000001136 -0.000001739 16 6 0.000000141 -0.000001898 -0.000000606 17 6 -0.000000065 0.000001353 0.000000139 18 6 0.000000305 -0.000000585 -0.000001368 19 6 0.000000409 -0.000001817 -0.000000738 20 6 -0.000000154 0.000001413 -0.000000056 21 6 -0.000000596 -0.000002937 0.000003639 22 6 0.000000577 -0.000002514 -0.000001709 23 6 0.000000095 -0.000000182 -0.000000417 24 6 0.000000173 0.000000594 -0.000000956 25 6 -0.000001268 -0.000000381 0.000005340 26 6 0.000000181 -0.000000096 -0.000001016 27 6 -0.000000036 0.000002425 -0.000000499 28 6 0.000000072 0.000001042 -0.000000457 29 6 -0.000000347 0.000003574 -0.000000218 30 6 -0.000000233 0.000002915 -0.000000166 31 6 0.000000033 0.000004171 0.000000066 32 1 0.000000686 -0.000001866 -0.000002439 33 1 -0.000000292 -0.000001632 0.000001687 34 1 0.000000027 -0.000003264 0.000000745 35 1 0.000000493 0.000002237 -0.000002641 36 1 0.000000689 0.000001330 -0.000003251 37 1 0.000001005 0.000000727 -0.000004509 38 1 -0.000000525 0.000001453 0.000001915 39 1 -0.000000234 0.000002592 0.000000411 40 1 0.000000444 -0.000003089 -0.000001113 41 1 -0.000000208 0.000002709 0.000000138 42 1 -0.000000440 -0.000004330 0.000003085 43 1 0.000000584 -0.000003394 -0.000001690 44 1 -0.000001481 0.000000386 0.000006272 45 1 0.000000410 -0.000001490 -0.000001329 46 1 -0.000000027 0.000002952 -0.000000499 47 1 0.000000152 0.000000566 -0.000000661 48 1 -0.000000312 0.000005051 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000056 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= 1.68D-11 DEPred=-6.59D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.48101657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.255294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744615 -1.568480 2.601279 2 9 0 -3.556829 -0.948631 1.732522 3 9 0 -6.924182 -0.956212 -1.508416 4 8 0 -0.782466 0.317860 -1.213075 5 7 0 -2.185501 1.986123 0.811773 6 7 0 1.563808 -1.043267 0.235917 7 7 0 -1.977165 2.728106 -0.296799 8 7 0 -3.799957 3.456479 0.806354 9 7 0 8.661254 0.770495 -1.745160 10 6 0 -1.503147 -0.183683 -0.114890 11 6 0 -0.863792 -1.545515 0.272717 12 6 0 -1.377428 0.813504 1.056457 13 6 0 -2.968402 -0.395094 -0.486711 14 6 0 -0.773888 -2.473142 -0.935658 15 6 0 0.492087 -1.363927 0.888187 16 6 0 -3.929419 -0.769887 0.444910 17 6 0 -3.407413 -0.218015 -1.795943 18 6 0 2.656640 -0.934465 1.064365 19 6 0 -5.260755 -0.964992 0.137155 20 6 0 -4.734547 -0.403537 -2.158096 21 6 0 -3.281030 2.423676 1.445430 22 6 0 2.397074 -1.182613 2.384942 23 6 0 -5.637972 -0.774169 -1.179987 24 6 0 3.953437 -0.572928 0.482731 25 6 0 -2.970365 3.596939 -0.251939 26 6 0 5.120784 -0.537327 1.252860 27 6 0 4.031248 -0.254710 -0.876988 28 6 0 6.331886 -0.191467 0.686101 29 6 0 5.237749 0.091809 -1.455191 30 6 0 6.396812 0.125709 -0.674830 31 6 0 7.646046 0.481609 -1.265293 32 1 0 -1.518440 -1.986339 1.025260 33 1 0 -0.334401 1.113609 1.139813 34 1 0 -1.701154 0.378205 1.996726 35 1 0 -0.098827 -2.050052 -1.675104 36 1 0 -1.754768 -2.608256 -1.388306 37 1 0 -0.394653 -3.447287 -0.632380 38 1 0 -1.022498 1.255013 -1.303308 39 1 0 -2.679164 0.066379 -2.540517 40 1 0 -5.972092 -1.251197 0.896141 41 1 0 -5.068086 -0.265292 -3.175520 42 1 0 -3.649145 1.970924 2.350806 43 1 0 3.071644 -1.160859 3.223297 44 1 0 -3.091757 4.355837 -1.006479 45 1 0 5.088238 -0.786799 2.303857 46 1 0 3.129417 -0.282622 -1.469896 47 1 0 7.228736 -0.167680 1.287775 48 1 0 5.289365 0.336983 -2.506104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431859 0.000000 3 F 8.722093 4.673628 0.000000 4 O 4.521012 4.240004 6.279423 0.000000 5 N 4.941974 3.367655 6.041168 2.975166 0.000000 6 N 2.557707 5.335702 8.665809 3.075264 4.854496 7 N 5.853853 4.486856 6.286111 2.841857 1.350139 8 N 7.008930 4.507981 5.881393 4.799403 2.183677 9 N 9.329282 12.819174 15.682582 9.469522 11.210162 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344134 2.384609 3.809194 12 C 3.544487 2.883049 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145851 6.360443 2.804768 4.993116 15 C 1.743645 4.156813 7.804549 2.977951 4.289306 16 C 5.209057 1.352301 3.580335 3.719599 3.281985 17 C 6.196665 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249307 9.920274 4.310743 5.660386 19 C 6.519246 2.334272 2.339866 4.850144 4.315249 20 C 7.350508 4.101349 2.349901 4.127035 4.585655 21 C 5.786114 3.395724 5.781125 4.212473 1.339089 22 C 1.710648 5.994111 10.104222 5.030569 5.789278 23 C 7.460986 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622810 11.064997 5.108624 6.659096 25 C 6.973054 4.994420 6.159755 4.057467 2.083801 26 C 4.693864 8.700587 12.364518 6.454498 7.742360 27 C 4.962489 8.054191 10.996011 4.859284 6.820646 28 C 6.064789 9.972712 13.458235 7.381077 8.792245 29 C 6.276923 9.412153 12.207118 6.029321 7.989505 30 C 6.749112 10.296821 13.390829 7.201991 8.906583 31 C 8.172087 11.684901 14.643018 8.430265 10.160565 32 H 2.789240 2.394178 6.058277 3.295624 4.033733 33 H 3.239407 3.871457 7.397465 2.523898 2.072549 34 H 3.183842 2.296482 6.430141 3.339229 2.055263 35 H 4.385289 4.978235 6.914459 2.507557 5.179717 36 H 4.821290 3.967537 5.428307 3.088403 5.112161 37 H 3.909527 4.672837 7.043269 3.829352 5.900394 38 H 5.132310 4.527156 6.305668 0.971603 2.522036 39 H 6.390078 4.478773 4.486769 2.328693 3.894479 40 H 6.937025 2.573825 2.602957 5.817469 4.982532 41 H 8.298024 5.180707 2.588764 4.749504 5.410792 42 H 5.647587 2.985733 5.847015 4.863303 2.123937 43 H 2.442975 6.797361 11.061082 6.059883 6.584567 44 H 7.926614 5.987972 6.569421 4.656261 3.121360 45 H 4.423409 8.665437 12.603982 6.932118 7.926077 46 H 4.890315 7.443450 10.076213 3.966027 6.213016 47 H 6.762497 10.822943 14.448030 8.406507 9.669194 48 H 7.097246 9.893124 12.322275 6.208013 8.342756 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024464 2.251677 0.000000 9 N 7.588684 10.913567 13.000250 0.000000 10 C 3.204397 2.955723 4.401682 10.338437 0.000000 11 C 2.479285 4.452840 5.824584 10.008108 1.553577 12 C 3.573760 2.420059 3.593955 10.422382 1.543451 13 C 4.635002 3.282224 4.147061 11.755474 1.526407 14 C 2.980261 5.376708 6.881286 10.009914 2.539114 15 C 1.294938 4.924036 6.454816 8.844521 2.525885 16 C 5.503995 4.073988 4.243768 12.872227 2.558087 17 C 5.433465 3.601759 4.519729 12.109189 2.540345 18 C 1.375662 6.061299 7.812465 6.845122 4.388410 19 C 6.825727 4.960772 4.704377 14.155471 3.846244 20 C 6.768296 4.568892 4.955921 13.453488 3.829488 21 C 6.079069 2.197296 1.320752 12.471208 3.520481 22 C 2.309125 6.451312 7.900399 7.753214 4.739065 23 C 7.344578 5.142709 5.022174 14.393514 4.310439 24 C 2.447951 6.832022 8.743910 5.378831 5.502996 25 C 6.506016 1.320352 1.352012 12.062879 4.057661 26 C 3.733929 7.965260 9.784143 4.820109 6.772906 27 C 2.819334 6.733115 8.828043 4.820966 5.587071 28 C 4.864442 8.861734 10.769225 3.501764 7.875874 29 C 4.200724 7.768327 9.905338 3.502154 6.878370 30 C 5.055086 8.777179 10.828760 2.586320 7.925819 31 C 6.447674 9.929296 12.006355 1.159471 9.245203 32 H 3.318539 4.917750 5.905718 10.904198 2.133013 33 H 3.012033 2.714614 4.196464 9.453180 2.150165 34 H 3.972532 3.295220 3.911231 11.024296 2.194048 35 H 2.725798 5.315888 7.083635 9.203228 2.808864 36 H 4.012510 5.451386 6.766118 10.956131 2.750175 37 H 3.220065 6.383763 7.831222 10.051737 3.485350 38 H 3.786857 2.023475 4.124489 9.705928 1.926968 39 H 5.190638 3.551319 4.893925 11.390060 2.707253 40 H 7.567623 5.763454 5.185407 15.006616 4.704598 41 H 7.498344 5.176993 5.595986 13.842454 4.699246 42 H 6.382240 3.221592 2.148243 13.029347 3.915009 43 H 3.348409 7.280495 8.624403 7.723952 5.746919 44 H 7.236586 2.096538 2.144005 12.309898 4.891407 45 H 4.094357 8.308904 9.962326 5.620155 7.047016 46 H 2.437111 6.042998 8.196245 5.637911 4.827679 47 H 5.827904 9.779829 11.618880 3.482954 8.843840 48 H 4.827374 7.962471 10.164615 3.483763 7.219918 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874823 3.847592 2.481827 0.000000 16 C 3.166910 3.064927 1.389944 3.842450 4.483202 17 C 3.537177 3.649802 1.392184 3.572274 4.870705 18 C 3.659718 4.396495 5.859851 4.258656 2.213768 19 C 4.437191 4.369027 2.443129 4.853598 5.815358 20 C 4.711232 4.804663 2.431639 4.632973 6.125348 21 C 4.792992 2.523421 3.431671 5.994511 5.375209 22 C 3.902107 4.471714 6.136360 4.769366 2.429429 23 C 5.049566 5.067013 2.784050 5.158053 6.496367 24 C 4.918916 5.538003 6.991659 5.288691 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147542 6.640036 8.275340 6.579069 4.716045 27 C 5.191284 5.842352 7.011927 5.292846 4.107538 28 C 7.333629 7.783358 9.376156 7.637288 5.959761 29 C 6.549450 7.112650 8.277435 6.556574 5.489252 30 C 7.510474 7.994325 9.381570 7.631580 6.287115 31 C 8.882120 9.323292 10.679012 8.929418 7.695623 32 H 1.090509 2.803566 2.630686 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167194 2.623848 34 H 2.715526 1.085537 2.893332 4.193910 3.012340 35 H 2.152612 4.158870 3.519322 1.086965 2.718531 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727420 38 H 3.217452 2.426808 2.678847 3.754479 3.735701 39 H 3.715921 3.897555 2.124791 3.557361 4.884529 40 H 5.154610 5.039804 3.415750 5.645348 6.465167 41 H 5.586179 5.717900 3.413974 5.322754 6.973968 42 H 4.943883 2.859311 3.756721 6.230383 5.514552 43 H 4.933715 5.327997 7.129707 5.814389 3.485412 44 H 6.436314 4.443282 4.780870 7.211968 7.010663 45 H 6.334655 6.776564 8.535230 6.906717 4.843739 46 H 4.536224 5.281630 6.177597 4.507725 3.699363 47 H 8.271505 8.665004 10.352881 8.619792 6.853694 48 H 7.009065 7.573971 8.532561 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742952 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408855 4.183420 6.832149 4.136903 4.805335 22 C 6.630127 7.218194 1.368531 7.983874 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885407 7.713653 1.466523 9.229002 9.082055 25 C 4.524881 4.138699 7.343669 5.119423 4.769652 26 C 9.089172 9.062411 2.503048 10.450074 10.429768 27 C 8.086102 7.495299 2.473958 9.374130 8.860167 28 C 10.280425 10.050632 3.768628 11.631380 11.428052 29 C 9.401589 8.657420 3.750136 10.671034 10.009302 30 C 10.425304 9.874101 4.258833 11.736602 11.242212 31 C 11.767856 11.088283 5.685661 13.063117 12.444262 32 H 2.762134 3.828104 4.305725 3.979548 4.793992 33 H 4.117597 4.453683 3.625828 5.440116 5.704316 34 H 2.948121 4.201326 4.645726 4.234731 5.203378 35 H 4.561439 3.783874 4.042502 5.577378 4.943096 36 H 3.386649 2.934393 5.317678 4.161646 3.785822 37 H 4.563288 4.567144 4.301582 5.516604 5.516059 38 H 3.950528 2.846106 4.892418 4.996617 4.154606 39 H 3.342941 1.079637 6.516723 3.859827 2.142817 40 H 2.146574 3.859062 8.636182 1.078875 3.402706 41 H 3.828667 2.159468 8.837183 3.391242 1.079588 42 H 3.350080 4.695254 7.061101 4.014616 5.210217 43 H 7.542360 8.249844 2.210084 8.887717 9.511549 44 H 5.392704 4.652205 8.082065 5.858642 5.164942 45 H 9.207286 9.450289 2.733279 10.574877 10.795510 46 H 7.330149 6.545276 2.659116 8.569903 7.894946 47 H 11.206137 11.074273 4.641329 12.567698 12.451900 48 H 9.742670 8.743357 4.614766 10.953857 10.057250 21 22 23 24 25 21 C 0.000000 22 C 6.791824 0.000000 23 C 4.761743 8.799858 0.000000 24 C 7.889483 2.532270 9.736542 0.000000 25 C 2.086654 7.655499 5.204227 8.115822 0.000000 26 C 8.910393 3.019370 11.032935 1.398951 9.209954 27 C 8.126303 3.764535 9.687903 1.398626 8.015515 28 C 9.991182 4.398997 12.128451 2.417414 10.087805 29 C 9.296279 4.943704 10.913613 2.418031 9.005936 30 C 10.170388 5.203059 12.078948 2.792512 9.998614 31 C 11.424564 6.606479 13.343515 4.219360 11.110372 32 H 4.767756 4.222080 4.827319 5.677456 5.908665 33 H 3.239182 3.779410 6.088763 4.654215 3.879718 34 H 2.642704 4.402538 5.188256 5.930534 4.126456 35 H 6.314934 4.844166 5.705712 4.822758 6.493045 36 H 5.973264 5.788579 4.299598 6.342472 6.424442 37 H 6.864159 4.693263 5.910823 5.330225 7.510003 38 H 3.744637 5.589158 5.043350 5.593857 3.222449 39 H 4.669783 7.182502 3.363347 7.317113 4.217492 40 H 4.587834 8.500834 2.156269 9.957263 5.816603 41 H 5.637136 9.353546 2.136792 9.739883 5.278691 42 H 1.077124 6.819291 4.894636 8.231655 3.143079 43 H 7.507741 1.076270 9.767080 2.938355 8.439182 44 H 3.127449 8.503143 5.729771 8.726124 1.077030 45 H 9.004927 2.721325 11.277806 2.156389 9.523148 46 H 7.544337 4.025679 8.785942 2.139168 7.330877 47 H 10.825672 5.057551 13.115253 3.397044 10.980198 48 H 9.665433 5.881909 11.063450 3.397907 9.161425 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799318 6.116873 8.060038 7.491156 8.366736 33 H 5.700650 4.999868 6.807970 6.231130 7.041173 34 H 6.923176 6.443544 8.159167 7.755394 8.531004 35 H 6.172977 4.573594 7.098147 5.754561 6.922991 36 H 7.650994 6.267265 8.691261 7.496007 8.627391 37 H 6.514756 5.462690 7.588484 6.702698 7.674119 38 H 6.891037 5.291632 7.754807 6.369208 7.531035 39 H 8.694444 6.920987 9.574789 7.991001 9.265941 40 H 11.121544 10.208026 12.351317 11.532257 12.544067 41 H 11.112948 9.385161 12.036483 10.454534 11.740963 42 H 9.187407 8.623256 10.347374 9.848531 10.652725 43 H 2.910393 4.307469 4.243379 5.305605 5.282746 44 H 9.823110 8.485937 10.599427 9.368242 10.394081 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358917 3.320354 0.000000 34 H 9.900587 2.562850 1.772888 0.000000 35 H 8.158450 3.051447 4.241227 4.684680 0.000000 36 H 9.896348 2.503584 4.718168 4.514451 1.770872 37 H 8.971602 2.478918 4.893472 4.822192 1.768348 38 H 8.703061 4.021760 2.542108 3.481320 3.451790 39 H 10.411945 4.275009 4.487699 4.651916 3.447660 40 H 13.897054 4.515764 6.118434 4.701824 6.461015 41 H 12.878508 5.762685 6.552193 6.205034 5.489094 42 H 11.953057 4.685820 3.631669 2.541022 6.706785 43 H 6.615913 5.155741 4.595134 5.162635 5.902278 44 H 11.418277 6.842989 4.766721 5.174416 7.102120 45 H 4.570566 6.835343 5.862727 6.895463 6.658347 46 H 4.585395 5.543558 4.556104 5.982356 3.686120 47 H 2.667186 8.938094 7.672330 8.974606 8.124971 48 H 2.667297 8.013399 6.747044 8.315319 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932975 4.791238 0.000000 39 H 3.055450 4.604979 2.384970 0.000000 40 H 4.984589 6.186034 5.968010 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207940 6.989144 4.556792 5.337902 4.230153 43 H 6.830527 5.666500 6.564191 8.234044 9.338789 44 H 7.101545 8.264567 3.739659 4.574162 6.584461 45 H 7.986020 6.764745 7.383884 9.193934 11.159222 46 H 5.410222 4.809949 4.430630 5.916727 9.453769 47 H 9.686133 8.518150 8.764738 10.624364 13.251010 48 H 7.716457 7.080932 6.490694 7.973197 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128159 0.000000 43 H 10.392406 7.465810 0.000000 44 H 5.474070 4.155702 9.290451 0.000000 45 H 11.551903 9.162375 2.247653 10.213587 0.000000 46 H 8.373082 8.100935 4.775008 7.773871 4.281633 47 H 13.082139 11.136964 4.691915 11.499496 2.448971 48 H 10.396520 10.303218 6.323595 9.415056 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653362217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255167468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003319 -0.000001995 2 9 0.000000470 -0.000003500 -0.000000814 3 9 0.000000141 -0.000000137 -0.000000642 4 8 -0.000000298 0.000001427 0.000000561 5 7 -0.000000796 -0.000001690 0.000002912 6 7 0.000000199 0.000000110 -0.000001425 7 7 -0.000000767 -0.000000085 0.000004099 8 7 -0.000001115 -0.000002287 0.000005329 9 7 -0.000000362 0.000005052 0.000000498 10 6 -0.000000078 -0.000000251 0.000000088 11 6 0.000000577 -0.000000890 -0.000001917 12 6 -0.000000188 -0.000001925 0.000001352 13 6 0.000000173 -0.000000271 -0.000000175 14 6 0.000000645 0.000001119 -0.000003093 15 6 0.000000415 -0.000000930 -0.000001806 16 6 0.000000350 -0.000001755 -0.000000701 17 6 -0.000000127 0.000001365 0.000000086 18 6 0.000000450 -0.000000648 -0.000001300 19 6 0.000000157 -0.000001881 -0.000000792 20 6 0.000000020 0.000001461 -0.000000042 21 6 -0.000000729 -0.000003040 0.000003631 22 6 0.000000441 -0.000002408 -0.000001627 23 6 0.000000138 -0.000000218 -0.000000374 24 6 0.000000168 0.000000571 -0.000000987 25 6 -0.000001070 -0.000000855 0.000005079 26 6 0.000000274 -0.000000064 -0.000000987 27 6 -0.000000005 0.000002466 -0.000000509 28 6 0.000000133 0.000001077 -0.000000783 29 6 -0.000000026 0.000003667 -0.000000123 30 6 -0.000000104 0.000002887 -0.000000171 31 6 -0.000000475 0.000004145 0.000000211 32 1 0.000000669 -0.000001863 -0.000002452 33 1 -0.000000281 -0.000001692 0.000001637 34 1 -0.000000007 -0.000003189 0.000000807 35 1 0.000000469 0.000002230 -0.000002632 36 1 0.000000669 0.000001314 -0.000003274 37 1 0.000001006 0.000000724 -0.000004502 38 1 -0.000000533 0.000001448 0.000001896 39 1 -0.000000249 0.000002607 0.000000439 40 1 0.000000450 -0.000003103 -0.000001080 41 1 -0.000000203 0.000002697 0.000000190 42 1 -0.000000474 -0.000004328 0.000003069 43 1 0.000000589 -0.000003434 -0.000001672 44 1 -0.000001499 0.000000412 0.000006283 45 1 0.000000392 -0.000001557 -0.000001326 46 1 -0.000000084 0.000002991 -0.000000495 47 1 0.000000099 0.000000498 -0.000000681 48 1 -0.000000342 0.000005056 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000058 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.41D-11 DEPred=-2.26D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.58109391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 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-0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.971647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568434 2.601300 2 9 0 -3.556839 -0.948642 1.732517 3 9 0 -6.924163 -0.956242 -1.508451 4 8 0 -0.782462 0.317880 -1.213052 5 7 0 -2.185528 1.986129 0.811782 6 7 0 1.563814 -1.043256 0.235929 7 7 0 -1.977176 2.728121 -0.296782 8 7 0 -3.800005 3.456463 0.806333 9 7 0 8.661262 0.770440 -1.745194 10 6 0 -1.503148 -0.183670 -0.114873 11 6 0 -0.863787 -1.545498 0.272738 12 6 0 -1.377449 0.813518 1.056475 13 6 0 -2.968397 -0.395091 -0.486709 14 6 0 -0.773879 -2.473127 -0.935636 15 6 0 0.492093 -1.363901 0.888205 16 6 0 -3.929419 -0.769896 0.444902 17 6 0 -3.407398 -0.218010 -1.795944 18 6 0 2.656649 -0.934449 1.064373 19 6 0 -5.260751 -0.965014 0.137135 20 6 0 -4.734527 -0.403542 -2.158109 21 6 0 -3.281080 2.423663 1.445415 22 6 0 2.397084 -1.182578 2.384954 23 6 0 -5.637957 -0.774188 -1.180009 24 6 0 3.953446 -0.572926 0.482730 25 6 0 -2.970391 3.596939 -0.251942 26 6 0 5.120805 -0.537378 1.252842 27 6 0 4.031243 -0.254671 -0.876981 28 6 0 6.331907 -0.191532 0.686074 29 6 0 5.237743 0.091835 -1.455192 30 6 0 6.396820 0.125683 -0.674849 31 6 0 7.646053 0.481568 -1.265321 32 1 0 -1.518432 -1.986323 1.025281 33 1 0 -0.334425 1.113631 1.139841 34 1 0 -1.701181 0.378216 1.996741 35 1 0 -0.098825 -2.050034 -1.675086 36 1 0 -1.754759 -2.608253 -1.388279 37 1 0 -0.394633 -3.447268 -0.632356 38 1 0 -1.022497 1.255032 -1.303285 39 1 0 -2.679146 0.066394 -2.540511 40 1 0 -5.972091 -1.251228 0.896114 41 1 0 -5.068059 -0.265296 -3.175535 42 1 0 -3.649209 1.970902 2.350780 43 1 0 3.071656 -1.160813 3.223308 44 1 0 -3.091776 4.355840 -1.006480 45 1 0 5.088270 -0.786885 2.303831 46 1 0 3.129402 -0.282544 -1.469876 47 1 0 7.228768 -0.167787 1.287734 48 1 0 5.289349 0.337039 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521001 4.240003 6.279422 0.000000 5 N 4.941971 3.367659 6.041166 2.975165 0.000000 6 N 2.557707 5.335711 8.665805 3.075263 4.854518 7 N 5.853841 4.486867 6.286124 2.841858 1.350139 8 N 7.008933 4.507982 5.881373 4.799394 2.183677 9 N 9.329282 12.819192 15.682568 9.469525 11.210213 10 C 3.787828 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344132 2.384610 3.809194 12 C 3.544484 2.883051 6.362148 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822972 14 C 3.954015 4.145836 6.360428 2.804774 4.993114 15 C 1.743646 4.156819 7.804549 2.977945 4.289312 16 C 5.209068 1.352301 3.580335 3.719598 3.281986 17 C 6.196667 3.606410 3.604895 2.741757 3.626490 18 C 2.533757 6.249323 9.920274 4.310739 5.660412 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585649 21 C 5.786121 3.395720 5.781102 4.212465 1.339089 22 C 1.710648 5.994130 10.104230 5.030560 5.789293 23 C 7.460996 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622827 11.064994 5.108623 6.659132 25 C 6.973047 4.994427 6.159755 4.057462 2.083800 26 C 4.693866 8.700616 12.364523 6.454506 7.742424 27 C 4.962488 8.054195 10.995994 4.859271 6.820657 28 C 6.064791 9.972740 13.458236 7.381086 8.792310 29 C 6.276922 9.412160 12.207099 6.029311 7.989524 30 C 6.749112 10.296839 13.390819 7.201992 8.906628 31 C 8.172087 11.684919 14.643005 8.430266 10.160613 32 H 2.789245 2.394173 6.058283 3.295625 4.033730 33 H 3.239394 3.871458 7.397464 2.523899 2.072549 34 H 3.183849 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978221 6.914433 2.507558 5.179716 36 H 4.821294 3.967513 5.428288 3.088417 5.112160 37 H 3.909534 4.672826 7.043260 3.829355 5.900394 38 H 5.132295 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328691 3.894471 40 H 6.937041 2.573825 2.602958 5.817468 4.982535 41 H 8.298028 5.180707 2.588763 4.749503 5.410785 42 H 5.647603 2.985719 5.846979 4.863293 2.123937 43 H 2.442975 6.797383 11.061093 6.059872 6.584580 44 H 7.926604 5.987981 6.569427 4.656257 3.121360 45 H 4.423412 8.665475 12.603996 6.932132 7.926157 46 H 4.890312 7.443442 10.076186 3.965999 6.212997 47 H 6.762499 10.822979 14.448036 8.406521 9.669274 48 H 7.097245 9.893123 12.322246 6.207997 8.342759 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588683 10.913605 13.000315 0.000000 10 C 3.204404 2.955727 4.401675 10.338447 0.000000 11 C 2.479284 4.452843 5.824579 10.008105 1.553577 12 C 3.573783 2.420058 3.593955 10.422423 1.543450 13 C 4.635003 3.282232 4.147047 11.755476 1.526406 14 C 2.980253 5.376713 6.881274 10.009895 2.539114 15 C 1.294938 4.924036 6.454821 8.844520 2.525885 16 C 5.503999 4.074000 4.243759 12.872234 2.558086 17 C 5.433460 3.601765 4.519705 12.109177 2.540344 18 C 1.375662 6.061311 7.812494 6.845122 4.388416 19 C 6.825728 4.960785 4.704366 14.155472 3.846243 20 C 6.768290 4.568900 4.955894 13.453472 3.829487 21 C 6.079094 2.197296 1.320752 12.471273 3.520473 22 C 2.309125 6.451312 7.900421 7.753214 4.739067 23 C 7.344575 5.142721 5.022153 14.393505 4.310438 24 C 2.447950 6.832044 8.743952 5.378830 5.503004 25 C 6.506031 1.320352 1.352013 12.062928 4.057658 26 C 3.733927 7.965309 9.784221 4.820108 6.772924 27 C 2.819334 6.733111 8.828053 4.820966 5.587068 28 C 4.864440 8.861786 10.769307 3.501764 7.875891 29 C 4.200724 7.768332 9.905358 3.502154 6.878370 30 C 5.055085 8.777210 10.828815 2.586319 7.925828 31 C 6.447672 9.929331 12.006415 1.159471 9.245212 32 H 3.318538 4.917752 5.905712 10.904194 2.133013 33 H 3.012064 2.714608 4.196467 9.453232 2.150165 34 H 3.972560 3.295220 3.911232 11.024343 2.194048 35 H 2.725793 5.315890 7.083620 9.203212 2.808861 36 H 4.012505 5.451397 6.766101 10.956115 2.750177 37 H 3.220048 6.383768 7.831212 10.051702 3.485350 38 H 3.786860 2.023476 4.124480 9.705941 1.926969 39 H 5.190631 3.551320 4.893899 11.390042 2.707253 40 H 7.567626 5.763469 5.185400 15.006621 4.704597 41 H 7.498336 5.176999 5.595955 13.842430 4.699245 42 H 6.382268 3.221592 2.148243 13.029420 3.914997 43 H 3.348409 7.280491 8.624427 7.723953 5.746920 44 H 7.236597 2.096538 2.144005 12.309943 4.891406 45 H 4.094354 8.308970 9.962426 5.620154 7.047041 46 H 2.437113 6.042963 8.196218 5.637911 4.827663 47 H 5.827902 9.779897 11.618983 3.482953 8.843862 48 H 4.827374 7.962459 10.164614 3.483763 7.219911 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396520 5.859855 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853582 5.815361 20 C 4.711233 4.804660 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431654 5.994499 5.375217 22 C 3.902108 4.471728 6.136364 4.769365 2.429430 23 C 5.049564 5.067011 2.784050 5.158039 6.496367 24 C 4.918914 5.538036 6.991662 5.288679 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156189 26 C 6.147540 6.640089 8.275353 6.579047 4.716045 27 C 5.191282 5.842365 7.011918 5.292844 4.107537 28 C 7.333627 7.783411 9.376167 7.637265 5.959760 29 C 6.549448 7.112669 8.277427 6.556568 5.489251 30 C 7.510471 7.994363 9.381571 7.631563 6.287114 31 C 8.882117 9.323332 10.679013 8.929400 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623856 34 H 2.715528 1.085537 2.893331 4.193910 3.012354 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735695 39 H 3.715924 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645330 6.465170 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943875 2.859311 3.756697 6.230365 5.514564 43 H 4.933716 5.328009 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010662 45 H 6.334652 6.776629 8.535250 6.906689 4.843737 46 H 4.536222 5.281619 6.177575 4.507735 3.699362 47 H 8.271502 8.665068 10.352897 8.619764 6.853693 48 H 7.009063 7.573979 8.532545 6.864848 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408841 4.183396 6.832183 4.136886 4.805309 22 C 6.630139 7.218193 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713647 1.466523 9.229007 9.082048 25 C 4.524884 4.138689 7.343687 5.119428 4.769644 26 C 9.089191 9.062414 2.503048 10.450089 10.429769 27 C 8.086098 7.495280 2.473957 9.374122 8.860146 28 C 10.280442 10.050631 3.768628 11.631394 11.428049 29 C 9.401585 8.657401 3.750136 10.671027 10.009279 30 C 10.425311 9.874091 4.258832 11.736604 11.242199 31 C 11.767863 11.088272 5.685661 13.063119 12.444246 32 H 2.762135 3.828112 4.305725 3.979551 4.794000 33 H 4.117596 4.453680 3.625858 5.440116 5.704314 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561420 3.783858 4.042499 5.577355 4.943074 36 H 3.386628 2.934394 5.317672 4.161622 3.785816 37 H 4.563279 4.567144 4.301566 5.516593 5.516056 38 H 3.950530 2.846106 4.892417 4.996620 4.154607 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350054 4.695224 7.061143 4.014585 5.210180 43 H 7.542374 8.249843 2.210084 8.887733 9.511551 44 H 5.392711 4.652200 8.082077 5.858651 5.164939 45 H 9.207313 9.450299 2.733279 10.574901 10.795518 46 H 7.330133 6.545246 2.659115 8.569884 7.894916 47 H 11.206161 11.074277 4.641329 12.567717 12.451901 48 H 9.742659 8.743330 4.614766 10.953841 10.057219 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761720 8.799865 0.000000 24 C 7.889529 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204226 8.115851 0.000000 26 C 8.910472 3.019374 11.032942 1.398951 9.210016 27 C 8.126319 3.764533 9.687887 1.398626 8.015513 28 C 9.991264 4.399000 12.128454 2.417414 10.087871 29 C 9.296305 4.943703 10.913596 2.418031 9.005944 30 C 10.170446 5.203059 12.078941 2.792512 9.998655 31 C 11.424625 6.606479 13.343505 4.219359 11.110417 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779420 6.088762 4.654256 3.879716 34 H 2.642706 4.402563 5.188254 5.930573 4.126456 35 H 6.314922 4.844168 5.705688 4.822749 6.493037 36 H 5.973245 5.788578 4.299581 6.342463 6.424440 37 H 6.864149 4.693258 5.910815 5.330201 7.510000 38 H 3.744630 5.589148 5.043353 5.593861 3.222444 39 H 4.669759 7.182495 3.363348 7.317102 4.217477 40 H 4.587821 8.500850 2.156270 9.957272 5.816610 41 H 5.637107 9.353545 2.136792 9.739871 5.278680 42 H 1.077124 6.819330 4.894600 8.231709 3.143079 43 H 7.507771 1.076271 9.767089 2.938355 8.439188 44 H 3.127448 8.503145 5.729776 8.726146 1.077030 45 H 9.005027 2.721330 11.277821 2.156389 9.523230 46 H 7.544320 4.025675 8.785917 2.139168 7.330841 47 H 10.825773 5.057555 13.115262 3.397043 10.980282 48 H 9.665439 5.881907 11.063425 3.397907 9.161413 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366733 33 H 5.700713 4.999888 6.808035 6.231158 7.041221 34 H 6.923235 6.443564 8.159226 7.755419 8.531048 35 H 6.172959 4.573594 7.098128 5.754556 6.922977 36 H 7.650975 6.267264 8.691240 7.496002 8.627377 37 H 6.514713 5.462683 7.588440 6.702684 7.674088 38 H 6.891057 5.291618 7.754828 6.369200 7.531044 39 H 8.694440 6.920964 9.574782 7.990976 9.265925 40 H 11.121564 10.208021 12.351334 11.532252 12.544073 41 H 11.112943 9.385135 12.036473 10.454505 11.740943 42 H 9.187496 8.623280 10.347465 9.848565 10.652791 43 H 2.910399 4.307467 4.243383 5.305604 5.282747 44 H 9.823167 8.485929 10.599487 9.368243 10.394116 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358968 3.320348 0.000000 34 H 9.900632 2.562846 1.772888 0.000000 35 H 8.158434 3.051447 4.241237 4.684683 0.000000 36 H 9.896332 2.503581 4.718173 4.514446 1.770872 37 H 8.971569 2.478920 4.893476 4.822193 1.768347 38 H 8.703071 4.021760 2.542106 3.481320 3.451791 39 H 10.411927 4.275018 4.487696 4.651914 3.447649 40 H 13.897059 4.515764 6.118435 4.701824 6.460992 41 H 12.878485 5.762694 6.552191 6.205031 5.489073 42 H 11.953127 4.685807 3.631677 2.541024 6.706768 43 H 6.615914 5.155744 4.595140 5.162659 5.902281 44 H 11.418317 6.842989 4.766718 5.174416 7.102113 45 H 4.570566 6.835338 5.862802 6.895535 6.658323 46 H 4.585395 5.543558 4.556098 5.982355 3.686133 47 H 2.667186 8.938090 7.672404 8.974675 8.124947 48 H 2.667297 8.013398 6.747059 8.315333 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791240 0.000000 39 H 3.055465 4.604984 2.384968 0.000000 40 H 4.984561 6.186020 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207911 6.989129 4.556783 5.337873 4.230125 43 H 6.830527 5.666496 6.564178 8.234037 9.338810 44 H 7.101547 8.264565 3.739655 4.574151 6.584473 45 H 7.985994 6.764692 7.383913 9.193937 11.159250 46 H 5.410233 4.809963 4.430593 5.916692 9.453753 47 H 9.686107 8.518097 8.764768 10.624361 13.251033 48 H 7.716459 7.080929 6.490676 7.973164 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128121 0.000000 43 H 10.392406 7.465853 0.000000 44 H 5.474065 4.155701 9.290450 0.000000 45 H 11.551905 9.162485 2.247664 10.213664 0.000000 46 H 8.373049 8.100926 4.775004 7.773828 4.281633 47 H 13.082134 11.137075 4.691922 11.499576 2.448972 48 H 10.396483 10.303232 6.323593 9.415035 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649529366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251334468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2700 1874. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003270 -0.000002142 2 9 0.000000342 -0.000003448 -0.000000932 3 9 0.000000137 -0.000000153 -0.000000600 4 8 -0.000000137 0.000001396 0.000000717 5 7 -0.000000426 -0.000001786 0.000003032 6 7 0.000000368 0.000000203 -0.000001392 7 7 -0.000001096 -0.000000378 0.000003908 8 7 -0.000001097 -0.000002340 0.000004969 9 7 -0.000000447 0.000005121 0.000000486 10 6 0.000000062 -0.000000375 -0.000000095 11 6 0.000000418 -0.000000419 -0.000001870 12 6 -0.000000211 -0.000001825 0.000001335 13 6 -0.000000086 -0.000000298 -0.000000159 14 6 0.000000702 0.000000930 -0.000003212 15 6 0.000000520 -0.000001172 -0.000001691 16 6 0.000000193 -0.000001930 -0.000000511 17 6 -0.000000073 0.000001347 0.000000149 18 6 0.000000272 -0.000000569 -0.000001373 19 6 0.000000398 -0.000001823 -0.000000708 20 6 -0.000000155 0.000001403 -0.000000045 21 6 -0.000000587 -0.000003013 0.000003777 22 6 0.000000606 -0.000002552 -0.000001656 23 6 0.000000113 -0.000000136 -0.000000568 24 6 0.000000228 0.000000617 -0.000000924 25 6 -0.000001131 -0.000000351 0.000005325 26 6 0.000000217 -0.000000119 -0.000000999 27 6 -0.000000023 0.000002450 -0.000000559 28 6 0.000000029 0.000001048 -0.000000522 29 6 -0.000000256 0.000003576 -0.000000169 30 6 -0.000000128 0.000002960 -0.000000258 31 6 -0.000000187 0.000004081 0.000000194 32 1 0.000000675 -0.000001875 -0.000002420 33 1 -0.000000316 -0.000001618 0.000001692 34 1 0.000000027 -0.000003307 0.000000782 35 1 0.000000491 0.000002238 -0.000002637 36 1 0.000000695 0.000001335 -0.000003245 37 1 0.000001004 0.000000732 -0.000004511 38 1 -0.000000514 0.000001411 0.000001937 39 1 -0.000000274 0.000002578 0.000000443 40 1 0.000000413 -0.000003101 -0.000001089 41 1 -0.000000197 0.000002707 0.000000175 42 1 -0.000000470 -0.000004344 0.000003112 43 1 0.000000596 -0.000003378 -0.000001688 44 1 -0.000001484 0.000000378 0.000006281 45 1 0.000000403 -0.000001500 -0.000001351 46 1 -0.000000049 0.000002964 -0.000000497 47 1 0.000000148 0.000000544 -0.000000650 48 1 -0.000000336 0.000005063 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 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= -3.64D-12 DEPred=-1.97D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.30861230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. 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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 0.00000 0.00000 -0.00000 -0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 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0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D86 -3.13870 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06200 -0.00000 0.00000 -0.00003 -0.00003 -3.06203 D90 0.07936 -0.00000 0.00000 -0.00003 -0.00003 0.07933 D91 0.08231 -0.00000 0.00000 -0.00003 -0.00003 0.08228 D92 -3.05951 -0.00000 0.00000 -0.00003 -0.00003 -3.05954 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.146634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568466 2.601286 2 9 0 -3.556833 -0.948633 1.732521 3 9 0 -6.924176 -0.956223 -1.508427 4 8 0 -0.782464 0.317865 -1.213068 5 7 0 -2.185508 1.986125 0.811774 6 7 0 1.563809 -1.043264 0.235921 7 7 0 -1.977167 2.728110 -0.296796 8 7 0 -3.799970 3.456475 0.806346 9 7 0 8.661255 0.770481 -1.745171 10 6 0 -1.503147 -0.183679 -0.114885 11 6 0 -0.863791 -1.545510 0.272725 12 6 0 -1.377434 0.813509 1.056462 13 6 0 -2.968400 -0.395093 -0.486711 14 6 0 -0.773886 -2.473139 -0.935650 15 6 0 0.492088 -1.363919 0.888193 16 6 0 -3.929420 -0.769889 0.444908 17 6 0 -3.407408 -0.218015 -1.795944 18 6 0 2.656643 -0.934460 1.064368 19 6 0 -5.260754 -0.964999 0.137149 20 6 0 -4.734541 -0.403540 -2.158101 21 6 0 -3.281044 2.423674 1.445425 22 6 0 2.397077 -1.182603 2.384946 23 6 0 -5.637967 -0.774176 -1.179994 24 6 0 3.953439 -0.572927 0.482731 25 6 0 -2.970371 3.596940 -0.251942 26 6 0 5.120791 -0.537347 1.252853 27 6 0 4.031245 -0.254692 -0.876985 28 6 0 6.331893 -0.191491 0.686092 29 6 0 5.237745 0.091823 -1.455190 30 6 0 6.396814 0.125703 -0.674836 31 6 0 7.646047 0.481599 -1.265302 32 1 0 -1.518438 -1.986334 1.025268 33 1 0 -0.334408 1.113615 1.139821 34 1 0 -1.701162 0.378210 1.996731 35 1 0 -0.098827 -2.050048 -1.675097 36 1 0 -1.754766 -2.608257 -1.388296 37 1 0 -0.394648 -3.447282 -0.632370 38 1 0 -1.022497 1.255017 -1.303302 39 1 0 -2.679159 0.066381 -2.540516 40 1 0 -5.972092 -1.251206 0.896133 41 1 0 -5.068077 -0.265296 -3.175525 42 1 0 -3.649163 1.970919 2.350797 43 1 0 3.071648 -1.160846 3.223301 44 1 0 -3.091760 4.355839 -1.006482 45 1 0 5.088250 -0.786835 2.303846 46 1 0 3.129410 -0.282589 -1.469887 47 1 0 7.228747 -0.167722 1.287760 48 1 0 5.289357 0.337011 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521009 4.240004 6.279423 0.000000 5 N 4.941974 3.367657 6.041169 2.975166 0.000000 6 N 2.557707 5.335704 8.665808 3.075263 4.854502 7 N 5.853850 4.486860 6.286117 2.841857 1.350139 8 N 7.008932 4.507981 5.881390 4.799401 2.183677 9 N 9.329282 12.819179 15.682576 9.469521 11.210175 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954011 4.145846 6.360438 2.804770 4.993115 15 C 1.743645 4.156815 7.804549 2.977949 4.289308 16 C 5.209061 1.352301 3.580336 3.719600 3.281986 17 C 6.196666 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249312 9.920274 4.310741 5.660393 19 C 6.519251 2.334272 2.339866 4.850145 4.315251 20 C 7.350509 4.101348 2.349901 4.127035 4.585655 21 C 5.786117 3.395723 5.781120 4.212471 1.339089 22 C 1.710648 5.994117 10.104225 5.030566 5.789283 23 C 7.460989 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622815 11.064996 5.108623 6.659106 25 C 6.973053 4.994423 6.159758 4.057466 2.083801 26 C 4.693865 8.700597 12.364520 6.454500 7.742381 27 C 4.962488 8.054191 10.996004 4.859277 6.820644 28 C 6.064790 9.972721 13.458235 7.381079 8.792265 29 C 6.276922 9.412154 12.207111 6.029315 7.989505 30 C 6.749112 10.296826 13.390825 7.201989 8.906595 31 C 8.172087 11.684905 14.643013 8.430263 10.160577 32 H 2.789242 2.394177 6.058278 3.295624 4.033732 33 H 3.239404 3.871458 7.397465 2.523897 2.072549 34 H 3.183845 2.296483 6.430141 3.339229 2.055263 35 H 4.385291 4.978231 6.914450 2.507557 5.179717 36 H 4.821291 3.967530 5.428300 3.088408 5.112161 37 H 3.909528 4.672833 7.043266 3.829353 5.900394 38 H 5.132305 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328693 3.894478 40 H 6.937030 2.573825 2.602957 5.817469 4.982534 41 H 8.298025 5.180707 2.588764 4.749505 5.410791 42 H 5.647593 2.985729 5.847006 4.863300 2.123937 43 H 2.442975 6.797368 11.061086 6.059879 6.584571 44 H 7.926612 5.987975 6.569426 4.656260 3.121360 45 H 4.423410 8.665451 12.603987 6.932123 7.926105 46 H 4.890314 7.443445 10.076203 3.966013 6.213002 47 H 6.762498 10.822955 14.448032 8.406512 9.669220 48 H 7.097246 9.893122 12.322264 6.208004 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588684 10.913575 13.000266 0.000000 10 C 3.204399 2.955724 4.401680 10.338438 0.000000 11 C 2.479284 4.452841 5.824582 10.008107 1.553577 12 C 3.573766 2.420059 3.593955 10.422392 1.543450 13 C 4.635002 3.282227 4.147057 11.755473 1.526407 14 C 2.980259 5.376710 6.881283 10.009909 2.539114 15 C 1.294938 4.924036 6.454817 8.844521 2.525885 16 C 5.503996 4.073993 4.243766 12.872228 2.558087 17 C 5.433463 3.601762 4.519723 12.109184 2.540345 18 C 1.375662 6.061302 7.812473 6.845122 4.388412 19 C 6.825727 4.960777 4.704375 14.155470 3.846244 20 C 6.768294 4.568895 4.955914 13.453482 3.829488 21 C 6.079075 2.197296 1.320752 12.471224 3.520479 22 C 2.309125 6.451312 7.900406 7.753214 4.739066 23 C 7.344577 5.142714 5.022170 14.393510 4.310439 24 C 2.447951 6.832027 8.743921 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062890 4.057661 26 C 3.733928 7.965276 9.784168 4.820109 6.772912 27 C 2.819334 6.733108 8.828040 4.820966 5.587068 28 C 4.864441 8.861750 10.769251 3.501764 7.875879 29 C 4.200724 7.768323 9.905338 3.502154 6.878368 30 C 5.055085 8.777186 10.828774 2.586319 7.925821 31 C 6.447673 9.929303 12.006370 1.159471 9.245204 32 H 3.318539 4.917750 5.905716 10.904196 2.133013 33 H 3.012041 2.714612 4.196465 9.453193 2.150165 34 H 3.972540 3.295220 3.911231 11.024308 2.194048 35 H 2.725796 5.315889 7.083631 9.203223 2.808863 36 H 4.012509 5.451389 6.766113 10.956127 2.750175 37 H 3.220061 6.383765 7.831219 10.051727 3.485350 38 H 3.786857 2.023475 4.124486 9.705929 1.926968 39 H 5.190635 3.551320 4.893918 11.390053 2.707253 40 H 7.567624 5.763459 5.185406 15.006616 4.704598 41 H 7.498341 5.176996 5.595978 13.842445 4.699246 42 H 6.382247 3.221592 2.148243 13.029366 3.915005 43 H 3.348409 7.280494 8.624410 7.723952 5.746920 44 H 7.236588 2.096538 2.144005 12.309907 4.891407 45 H 4.094356 8.308928 9.962361 5.620154 7.047025 46 H 2.437112 6.042978 8.196227 5.637911 4.827670 47 H 5.827903 9.779852 11.618914 3.482954 8.843847 48 H 4.827374 7.962459 10.164606 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396502 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792990 2.523421 3.431667 5.994508 5.375211 22 C 3.902107 4.471718 6.136361 4.769366 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496367 24 C 4.918915 5.538012 6.991659 5.288687 3.573656 25 C 5.581912 3.463648 3.998931 6.491367 6.156188 26 C 6.147541 6.640053 8.275344 6.579061 4.716045 27 C 5.191283 5.842352 7.011922 5.292847 4.107538 28 C 7.333628 7.783374 9.376160 7.637281 5.959761 29 C 6.549450 7.112652 8.277431 6.556574 5.489252 30 C 7.510473 7.994335 9.381570 7.631575 6.287115 31 C 8.882119 9.323302 10.679011 8.929413 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715922 3.897555 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645342 6.465168 41 H 5.586179 5.717900 3.413973 5.322752 6.973967 42 H 4.943881 2.859311 3.756714 6.230377 5.514556 43 H 4.933715 5.328001 7.129709 5.814389 3.485412 44 H 6.436314 4.443282 4.780872 7.211968 7.010663 45 H 6.334653 6.776587 8.535237 6.906706 4.843738 46 H 4.536223 5.281620 6.177587 4.507731 3.699363 47 H 8.271504 8.665025 10.352886 8.619782 6.853693 48 H 7.009064 7.573968 8.532553 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408851 4.183414 6.832158 4.136899 4.805329 22 C 6.630131 7.218194 1.368531 7.983879 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713650 1.466523 9.229003 9.082053 25 C 4.524883 4.138698 7.343673 5.119427 4.769652 26 C 9.089178 9.062412 2.503048 10.450079 10.429768 27 C 8.086100 7.495291 2.473957 9.374126 8.860159 28 C 10.280430 10.050631 3.768628 11.631385 11.428051 29 C 9.401586 8.657412 3.750136 10.671031 10.009293 30 C 10.425306 9.874097 4.258832 11.736602 11.242207 31 C 11.767857 11.088278 5.685661 13.063117 12.444256 32 H 2.762134 3.828106 4.305725 3.979548 4.793995 33 H 4.117597 4.453682 3.625836 5.440117 5.704316 34 H 2.948121 4.201326 4.645736 4.234731 5.203378 35 H 4.561433 3.783869 4.042501 5.577371 4.943089 36 H 3.386643 2.934393 5.317676 4.161638 3.785820 37 H 4.563285 4.567144 4.301577 5.516600 5.516057 38 H 3.950530 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350073 4.695246 7.061113 4.014608 5.210207 43 H 7.542365 8.249844 2.210084 8.887722 9.511550 44 H 5.392707 4.652206 8.082068 5.858646 5.164944 45 H 9.207296 9.450293 2.733279 10.574885 10.795513 46 H 7.330142 6.545264 2.659115 8.569895 7.894934 47 H 11.206145 11.074275 4.641329 12.567704 12.451900 48 H 9.742665 8.743346 4.614766 10.953850 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791832 0.000000 23 C 4.761738 8.799861 0.000000 24 C 7.889495 2.532270 9.736541 0.000000 25 C 2.086654 7.655501 5.204229 8.115829 0.000000 26 C 8.910418 3.019372 11.032937 1.398951 9.209974 27 C 8.126303 3.764534 9.687897 1.398626 8.015508 28 C 9.991207 4.398998 12.128452 2.417414 10.087825 29 C 9.296282 4.943703 10.913606 2.418031 9.005932 30 C 10.170403 5.203059 12.078945 2.792512 9.998623 31 C 11.424579 6.606479 13.343511 4.219360 11.110381 32 H 4.767754 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779413 6.088763 4.654226 3.879717 34 H 2.642705 4.402546 5.188257 5.930545 4.126456 35 H 6.314931 4.844166 5.705704 4.822755 6.493043 36 H 5.973259 5.788579 4.299593 6.342469 6.424442 37 H 6.864156 4.693261 5.910820 5.330219 7.510003 38 H 3.744635 5.589154 5.043352 5.593856 3.222448 39 H 4.669777 7.182500 3.363347 7.317109 4.217489 40 H 4.587832 8.500839 2.156269 9.957265 5.816607 41 H 5.637129 9.353546 2.136792 9.739878 5.278691 42 H 1.077124 6.819303 4.894627 8.231670 3.143080 43 H 7.507750 1.076271 9.767083 2.938355 8.439184 44 H 3.127449 8.503144 5.729775 8.726129 1.077030 45 H 9.004961 2.721327 11.277811 2.156389 9.523177 46 H 7.544324 4.025677 8.785932 2.139168 7.330856 47 H 10.825705 5.057552 13.115256 3.397044 10.980226 48 H 9.665427 5.881908 11.063440 3.397907 9.161412 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700670 4.999869 6.807991 6.231134 7.041185 34 H 6.923195 6.443546 8.159185 7.755398 8.531016 35 H 6.172970 4.573596 7.098141 5.754561 6.922987 36 H 7.650988 6.267266 8.691254 7.496007 8.627387 37 H 6.514741 5.462691 7.588469 6.702697 7.674110 38 H 6.891043 5.291623 7.754812 6.369200 7.531035 39 H 8.694443 6.920978 9.574787 7.990991 9.265935 40 H 11.121551 10.208023 12.351322 11.532254 12.544068 41 H 11.112946 9.385151 12.036480 10.454523 11.740956 42 H 9.187435 8.623258 10.347403 9.848537 10.652743 43 H 2.910395 4.307468 4.243380 5.305604 5.282746 44 H 9.823129 8.485927 10.599446 9.368235 10.394088 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358930 3.320352 0.000000 34 H 9.900599 2.562849 1.772888 0.000000 35 H 8.158446 3.051447 4.241230 4.684681 0.000000 36 H 9.896344 2.503583 4.718169 4.514450 1.770872 37 H 8.971593 2.478919 4.893473 4.822192 1.768347 38 H 8.703061 4.021760 2.542107 3.481320 3.451790 39 H 10.411938 4.275011 4.487698 4.651916 3.447657 40 H 13.897054 4.515764 6.118435 4.701825 6.461008 41 H 12.878500 5.762688 6.552193 6.205034 5.489087 42 H 11.953076 4.685816 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595136 5.162642 5.902279 44 H 11.418285 6.842989 4.766720 5.174416 7.102118 45 H 4.570566 6.835341 5.862754 6.895488 6.658338 46 H 4.585395 5.543558 4.556094 5.982350 3.686128 47 H 2.667186 8.938093 7.672354 8.974628 8.124962 48 H 2.667297 8.013399 6.747042 8.315319 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791238 0.000000 39 H 3.055454 4.604980 2.384970 0.000000 40 H 4.984580 6.186029 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207931 6.989139 4.556789 5.337894 4.230146 43 H 6.830527 5.666498 6.564186 8.234042 9.338796 44 H 7.101546 8.264567 3.739659 4.574161 6.584467 45 H 7.986010 6.764726 7.383894 9.193936 11.159232 46 H 5.410228 4.809959 4.430611 5.916713 9.453762 47 H 9.686124 8.518132 8.764748 10.624363 13.251017 48 H 7.716460 7.080935 6.490682 7.973184 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128149 0.000000 43 H 10.392406 7.465823 0.000000 44 H 5.474072 4.155702 9.290450 0.000000 45 H 11.551904 9.162412 2.247657 10.213615 0.000000 46 H 8.373070 8.100925 4.775007 7.773848 4.281633 47 H 13.082137 11.137000 4.691917 11.499522 2.448972 48 H 10.396506 10.303215 6.323594 9.415039 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652187673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253992894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000003305 -0.000001982 2 9 0.000000460 -0.000003494 -0.000000803 3 9 0.000000182 -0.000000130 -0.000000620 4 8 -0.000000313 0.000001367 0.000000553 5 7 -0.000000728 -0.000001875 0.000003030 6 7 0.000000351 0.000000161 -0.000001477 7 7 -0.000000648 -0.000000086 0.000004110 8 7 -0.000000945 -0.000002246 0.000005247 9 7 -0.000000327 0.000005081 0.000000466 10 6 0.000000005 -0.000000278 0.000000083 11 6 0.000000475 -0.000000798 -0.000001939 12 6 -0.000000205 -0.000001877 0.000001327 13 6 0.000000177 -0.000000265 -0.000000147 14 6 0.000000650 0.000001073 -0.000003123 15 6 0.000000396 -0.000000976 -0.000001732 16 6 0.000000220 -0.000001781 -0.000000696 17 6 -0.000000100 0.000001371 0.000000092 18 6 0.000000352 -0.000000668 -0.000001268 19 6 0.000000236 -0.000001858 -0.000000811 20 6 -0.000000057 0.000001441 -0.000000034 21 6 -0.000000776 -0.000002947 0.000003497 22 6 0.000000457 -0.000002431 -0.000001641 23 6 0.000000125 -0.000000234 -0.000000360 24 6 0.000000131 0.000000557 -0.000000998 25 6 -0.000001423 -0.000000789 0.000005192 26 6 0.000000368 -0.000000058 -0.000000977 27 6 0.000000006 0.000002492 -0.000000596 28 6 0.000000167 0.000001112 -0.000000910 29 6 0.000000055 0.000003666 -0.000000039 30 6 -0.000000021 0.000002924 -0.000000189 31 6 -0.000000687 0.000004046 0.000000338 32 1 0.000000680 -0.000001878 -0.000002441 33 1 -0.000000258 -0.000001689 0.000001661 34 1 -0.000000016 -0.000003201 0.000000788 35 1 0.000000480 0.000002236 -0.000002637 36 1 0.000000672 0.000001316 -0.000003272 37 1 0.000001007 0.000000726 -0.000004500 38 1 -0.000000551 0.000001470 0.000001899 39 1 -0.000000228 0.000002623 0.000000423 40 1 0.000000460 -0.000003100 -0.000001099 41 1 -0.000000197 0.000002706 0.000000170 42 1 -0.000000464 -0.000004344 0.000003074 43 1 0.000000579 -0.000003419 -0.000001689 44 1 -0.000001466 0.000000385 0.000006288 45 1 0.000000383 -0.000001562 -0.000001297 46 1 -0.000000084 0.000002993 -0.000000486 47 1 0.000000057 0.000000489 -0.000000682 48 1 -0.000000365 0.000005057 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000062 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.46D-11 DEPred=-9.15D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.67417169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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 0.000220 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.347932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744627 -1.568416 2.601309 2 9 0 -3.556844 -0.948646 1.732515 3 9 0 -6.924155 -0.956255 -1.508466 4 8 0 -0.782459 0.317886 -1.213043 5 7 0 -2.185538 1.986132 0.811784 6 7 0 1.563816 -1.043252 0.235934 7 7 0 -1.977179 2.728127 -0.296776 8 7 0 -3.800022 3.456458 0.806323 9 7 0 8.661263 0.770422 -1.745208 10 6 0 -1.503148 -0.183665 -0.114867 11 6 0 -0.863785 -1.545492 0.272747 12 6 0 -1.377456 0.813523 1.056481 13 6 0 -2.968395 -0.395091 -0.486708 14 6 0 -0.773876 -2.473124 -0.935625 15 6 0 0.492095 -1.363892 0.888213 16 6 0 -3.929420 -0.769900 0.444899 17 6 0 -3.407392 -0.218009 -1.795945 18 6 0 2.656652 -0.934443 1.064376 19 6 0 -5.260749 -0.965022 0.137127 20 6 0 -4.734519 -0.403546 -2.158115 21 6 0 -3.281097 2.423660 1.445408 22 6 0 2.397088 -1.182563 2.384959 23 6 0 -5.637952 -0.774196 -1.180019 24 6 0 3.953448 -0.572925 0.482730 25 6 0 -2.970399 3.596939 -0.251944 26 6 0 5.120814 -0.537403 1.252833 27 6 0 4.031239 -0.254649 -0.876977 28 6 0 6.331916 -0.191561 0.686062 29 6 0 5.237739 0.091852 -1.455192 30 6 0 6.396822 0.125675 -0.674856 31 6 0 7.646054 0.481554 -1.265332 32 1 0 -1.518429 -1.986317 1.025292 33 1 0 -0.334434 1.113639 1.139852 34 1 0 -1.701192 0.378221 1.996746 35 1 0 -0.098824 -2.050029 -1.675076 36 1 0 -1.754756 -2.608253 -1.388266 37 1 0 -0.394626 -3.447262 -0.632343 38 1 0 -1.022495 1.255037 -1.303276 39 1 0 -2.679138 0.066398 -2.540508 40 1 0 -5.972092 -1.251240 0.896102 41 1 0 -5.068048 -0.265299 -3.175542 42 1 0 -3.649232 1.970896 2.350769 43 1 0 3.071660 -1.160794 3.223313 44 1 0 -3.091781 4.355841 -1.006483 45 1 0 5.088284 -0.786929 2.303818 46 1 0 3.129394 -0.282503 -1.469865 47 1 0 7.228781 -0.167838 1.287715 48 1 0 5.289340 0.337072 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431880 0.000000 3 F 8.722110 4.673629 0.000000 4 O 4.520996 4.240003 6.279422 0.000000 5 N 4.941970 3.367662 6.041166 2.975164 0.000000 6 N 2.557707 5.335715 8.665803 3.075262 4.854526 7 N 5.853836 4.486872 6.286130 2.841859 1.350139 8 N 7.008934 4.507982 5.881368 4.799391 2.183677 9 N 9.329282 12.819200 15.682560 9.469523 11.210230 10 C 3.787827 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120852 6.344132 2.384610 3.809194 12 C 3.544483 2.883052 6.362148 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411268 2.822972 14 C 3.954016 4.145831 6.360422 2.804776 4.993114 15 C 1.743646 4.156823 7.804550 2.977942 4.289315 16 C 5.209073 1.352301 3.580335 3.719598 3.281988 17 C 6.196668 3.606410 3.604895 2.741757 3.626488 18 C 2.533757 6.249331 9.920275 4.310736 5.660420 19 C 6.519265 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127034 4.585648 21 C 5.786124 3.395720 5.781096 4.212463 1.339089 22 C 1.710648 5.994139 10.104234 5.030555 5.789298 23 C 7.461000 3.583894 1.339904 4.976901 4.848283 24 C 3.971891 7.622835 11.064992 5.108621 6.659144 25 C 6.973045 4.994431 6.159757 4.057460 2.083800 26 C 4.693867 8.700630 12.364525 6.454510 7.742450 27 C 4.962487 8.054197 10.995985 4.859262 6.820655 28 C 6.064792 9.972753 13.458236 7.381088 8.792336 29 C 6.276921 9.412162 12.207089 6.029304 7.989525 30 C 6.749112 10.296847 13.390814 7.201990 8.906643 31 C 8.172086 11.684926 14.642999 8.430265 10.160629 32 H 2.789246 2.394172 6.058286 3.295625 4.033729 33 H 3.239389 3.871459 7.397464 2.523899 2.072549 34 H 3.183852 2.296484 6.430139 3.339230 2.055263 35 H 4.385297 4.978216 6.914423 2.507560 5.179715 36 H 4.821295 3.967505 5.428281 3.088423 5.112159 37 H 3.909536 4.672822 7.043256 3.829356 5.900394 38 H 5.132289 4.527160 6.305672 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328691 3.894468 40 H 6.937048 2.573825 2.602958 5.817468 4.982537 41 H 8.298030 5.180707 2.588763 4.749503 5.410783 42 H 5.647609 2.985715 5.846967 4.863290 2.123937 43 H 2.442976 6.797393 11.061098 6.059866 6.584584 44 H 7.926601 5.987985 6.569432 4.656255 3.121360 45 H 4.423413 8.665493 12.604002 6.932139 7.926192 46 H 4.890311 7.443437 10.076173 3.965982 6.212981 47 H 6.762500 10.822995 14.448039 8.406527 9.669307 48 H 7.097244 9.893121 12.322232 6.207986 8.342752 6 7 8 9 10 6 N 0.000000 7 N 5.200550 0.000000 8 N 7.024492 2.251677 0.000000 9 N 7.588682 10.913616 13.000335 0.000000 10 C 3.204406 2.955728 4.401672 10.338449 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573792 2.420058 3.593955 10.422437 1.543450 13 C 4.635004 3.282235 4.147042 11.755475 1.526406 14 C 2.980250 5.376716 6.881270 10.009888 2.539114 15 C 1.294938 4.924036 6.454823 8.844519 2.525885 16 C 5.504001 4.074005 4.243757 12.872236 2.558086 17 C 5.433458 3.601768 4.519697 12.109170 2.540344 18 C 1.375662 6.061315 7.812505 6.845121 4.388418 19 C 6.825729 4.960791 4.704363 14.155471 3.846243 20 C 6.768288 4.568904 4.955886 13.453463 3.829487 21 C 6.079102 2.197296 1.320751 12.471295 3.520470 22 C 2.309125 6.451311 7.900429 7.753214 4.739068 23 C 7.344574 5.142727 5.022148 14.393499 4.310438 24 C 2.447950 6.832051 8.743966 5.378829 5.503007 25 C 6.506036 1.320352 1.352013 12.062943 4.057658 26 C 3.733926 7.965330 9.784253 4.820108 6.772932 27 C 2.819334 6.733103 8.828050 4.820966 5.587065 28 C 4.864439 8.861806 10.769339 3.501763 7.875898 29 C 4.200723 7.768328 9.905359 3.502154 6.878367 30 C 5.055084 8.777220 10.828833 2.586319 7.925831 31 C 6.447671 9.929341 12.006434 1.159471 9.245214 32 H 3.318538 4.917753 5.905710 10.904192 2.133013 33 H 3.012075 2.714606 4.196468 9.453250 2.150165 34 H 3.972571 3.295220 3.911232 11.024360 2.194048 35 H 2.725791 5.315892 7.083616 9.203205 2.808860 36 H 4.012503 5.451401 6.766096 10.956108 2.750178 37 H 3.220042 6.383769 7.831209 10.051689 3.485351 38 H 3.786860 2.023476 4.124478 9.705943 1.926969 39 H 5.190627 3.551321 4.893890 11.390032 2.707253 40 H 7.567627 5.763475 5.185399 15.006622 4.704597 41 H 7.498333 5.177003 5.595946 13.842418 4.699245 42 H 6.382279 3.221592 2.148243 13.029445 3.914993 43 H 3.348409 7.280488 8.624434 7.723953 5.746920 44 H 7.236600 2.096538 2.144005 12.309954 4.891406 45 H 4.094352 8.309000 9.962470 5.620154 7.047052 46 H 2.437114 6.042939 8.196198 5.637911 4.827652 47 H 5.827901 9.779925 11.619026 3.482952 8.843872 48 H 4.827374 7.962445 10.164604 3.483763 7.219905 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055431 0.000000 15 C 1.500062 2.874834 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842430 4.483207 17 C 3.537179 3.649799 1.392184 3.572268 4.870703 18 C 3.659717 4.396530 5.859856 4.258646 2.213768 19 C 4.437188 4.369027 2.443129 4.853576 5.815362 20 C 4.711233 4.804660 2.431639 4.632961 6.125347 21 C 4.792985 2.523421 3.431649 5.994495 5.375221 22 C 3.902108 4.471733 6.136366 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158034 6.496367 24 C 4.918914 5.538048 6.991663 5.288675 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156189 26 C 6.147539 6.640111 8.275359 6.579037 4.716044 27 C 5.191281 5.842366 7.011912 5.292844 4.107537 28 C 7.333626 7.783433 9.376172 7.637255 5.959760 29 C 6.549447 7.112673 8.277422 6.556567 5.489251 30 C 7.510470 7.994377 9.381571 7.631557 6.287113 31 C 8.882115 9.323345 10.679012 8.929393 7.695620 32 H 1.090509 2.803560 2.630693 2.153261 2.109125 33 H 2.846588 1.088539 3.443794 4.167203 2.623858 34 H 2.715529 1.085537 2.893330 4.193910 3.012359 35 H 2.152612 4.158875 3.519301 1.086965 2.718533 36 H 2.163852 4.222286 2.680264 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754486 3.735693 39 H 3.715925 3.897551 2.124791 3.557365 4.884524 40 H 5.154605 5.039806 3.415750 5.645323 6.465173 41 H 5.586181 5.717897 3.413973 5.322746 6.973965 42 H 4.943873 2.859311 3.756688 6.230358 5.514569 43 H 4.933717 5.328013 7.129714 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211966 7.010662 45 H 6.334650 6.776658 8.535259 6.906675 4.843736 46 H 4.536222 5.281609 6.177564 4.507743 3.699362 47 H 8.271500 8.665095 10.352904 8.619751 6.853692 48 H 7.009062 7.573976 8.532536 6.864850 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617187 6.742948 0.000000 19 C 1.380302 2.780238 7.971572 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408837 4.183388 6.832196 4.136882 4.805300 22 C 6.630145 7.218193 1.368531 7.983893 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885420 7.713644 1.466523 9.229010 9.082045 25 C 4.524886 4.138687 7.343693 5.119430 4.769642 26 C 9.089199 9.062415 2.503049 10.450096 10.429769 27 C 8.086095 7.495271 2.473957 9.374118 8.860136 28 C 10.280450 10.050631 3.768628 11.631399 11.428047 29 C 9.401583 8.657391 3.750135 10.671022 10.009269 30 C 10.425314 9.874086 4.258832 11.736605 11.242192 31 C 11.767864 11.088265 5.685660 13.063118 12.444238 32 H 2.762137 3.828115 4.305725 3.979552 4.794004 33 H 4.117597 4.453680 3.625869 5.440117 5.704313 34 H 2.948120 4.201323 4.645772 4.234730 5.203375 35 H 4.561414 3.783852 4.042497 5.577347 4.943067 36 H 3.386620 2.934395 5.317670 4.161613 3.785814 37 H 4.563276 4.567144 4.301560 5.516589 5.516055 38 H 3.950532 2.846107 4.892415 4.996621 4.154609 39 H 3.342941 1.079637 6.516711 3.859828 2.142817 40 H 2.146574 3.859063 8.636196 1.078875 3.402707 41 H 3.828666 2.159468 8.837174 3.391242 1.079588 42 H 3.350046 4.695213 7.061159 4.014575 5.210169 43 H 7.542380 8.249843 2.210084 8.887740 9.511552 44 H 5.392714 4.652199 8.082081 5.858656 5.164940 45 H 9.207326 9.450304 2.733279 10.574912 10.795522 46 H 7.330124 6.545232 2.659114 8.569875 7.894901 47 H 11.206171 11.074279 4.641329 12.567726 12.451902 48 H 9.742652 8.743316 4.614765 10.953832 10.057204 21 22 23 24 25 21 C 0.000000 22 C 6.791862 0.000000 23 C 4.761714 8.799869 0.000000 24 C 7.889545 2.532270 9.736539 0.000000 25 C 2.086653 7.655509 5.204227 8.115860 0.000000 26 C 8.910504 3.019375 11.032945 1.398951 9.210042 27 C 8.126320 3.764532 9.687880 1.398626 8.015506 28 C 9.991297 4.399001 12.128456 2.417414 10.087896 29 C 9.296310 4.943702 10.913588 2.418030 9.005941 30 C 10.170466 5.203060 12.078937 2.792512 9.998668 31 C 11.424646 6.606479 13.343500 4.219359 11.110430 32 H 4.767745 4.222084 4.827328 5.677455 5.908662 33 H 3.239189 3.779424 6.088762 4.654271 3.879716 34 H 2.642706 4.402573 5.188254 5.930588 4.126456 35 H 6.314918 4.844168 5.705679 4.822745 6.493035 36 H 5.973239 5.788578 4.299574 6.342459 6.424440 37 H 6.864146 4.693255 5.910811 5.330193 7.509999 38 H 3.744627 5.589144 5.043354 5.593861 3.222442 39 H 4.669751 7.182493 3.363348 7.317097 4.217473 40 H 4.587819 8.500857 2.156269 9.957275 5.816615 41 H 5.637098 9.353544 2.136792 9.739865 5.278677 42 H 1.077124 6.819344 4.894589 8.231728 3.143079 43 H 7.507781 1.076271 9.767094 2.938355 8.439189 44 H 3.127448 8.503145 5.729780 8.726153 1.077030 45 H 9.005070 2.721332 11.277828 2.156389 9.523266 46 H 7.544304 4.025674 8.785904 2.139168 7.330817 47 H 10.825815 5.057556 13.115266 3.397043 10.980318 48 H 9.665434 5.881906 11.063412 3.397907 9.161398 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060034 7.491154 8.366732 33 H 5.700739 4.999892 6.808061 6.231164 7.041238 34 H 6.923260 6.443569 8.159250 7.755426 8.531064 35 H 6.172950 4.573595 7.098119 5.754555 6.922972 36 H 7.650967 6.267265 8.691231 7.496002 8.627371 37 H 6.514695 5.462684 7.588422 6.702682 7.674077 38 H 6.891066 5.291608 7.754836 6.369192 7.531045 39 H 8.694439 6.920952 9.574779 7.990964 9.265917 40 H 11.121572 10.208018 12.351341 11.532250 12.544075 41 H 11.112941 9.385123 12.036469 10.454492 11.740933 42 H 9.187531 8.623285 10.347501 9.848573 10.652814 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823190 8.485918 10.599511 9.368236 10.394126 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358985 3.320345 0.000000 34 H 9.900648 2.562843 1.772888 0.000000 35 H 8.158428 3.051447 4.241242 4.684684 0.000000 36 H 9.896326 2.503581 4.718175 4.514444 1.770872 37 H 8.971556 2.478921 4.893477 4.822193 1.768347 38 H 8.703072 4.021760 2.542106 3.481319 3.451792 39 H 10.411918 4.275022 4.487695 4.651912 3.447645 40 H 13.897060 4.515765 6.118435 4.701824 6.460983 41 H 12.878474 5.762698 6.552190 6.205030 5.489066 42 H 11.953151 4.685802 3.631680 2.541025 6.706763 43 H 6.615914 5.155745 4.595142 5.162669 5.902281 44 H 11.418328 6.842989 4.766717 5.174416 7.102111 45 H 4.570566 6.835336 5.862836 6.895567 6.658311 46 H 4.585395 5.543559 4.556088 5.982349 3.686142 47 H 2.667185 8.938089 7.672436 8.974705 8.124935 48 H 2.667296 8.013398 6.747059 8.315335 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932995 4.791242 0.000000 39 H 3.055471 4.604986 2.384968 0.000000 40 H 4.984550 6.186015 5.968015 4.938624 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207901 6.989124 4.556780 5.337863 4.230117 43 H 6.830527 5.666495 6.564172 8.234034 9.338819 44 H 7.101549 8.264565 3.739654 4.574147 6.584480 45 H 7.985982 6.764667 7.383927 9.193939 11.159263 46 H 5.410239 4.809975 4.430571 5.916675 9.453744 47 H 9.686096 8.518075 8.764780 10.624360 13.251044 48 H 7.716461 7.080932 6.490662 7.973148 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128109 0.000000 43 H 10.392406 7.465869 0.000000 44 H 5.474064 4.155701 9.290449 0.000000 45 H 11.551907 9.162532 2.247669 10.213698 0.000000 46 H 8.373032 8.100915 4.775002 7.773800 4.281633 47 H 13.082131 11.137120 4.691925 11.499609 2.448973 48 H 10.396465 10.303231 6.323592 9.415015 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7647722229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249527303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003277 -0.000002174 2 9 0.000000335 -0.000003444 -0.000000939 3 9 0.000000136 -0.000000155 -0.000000584 4 8 -0.000000144 0.000001385 0.000000724 5 7 -0.000000366 -0.000001712 0.000002940 6 7 0.000000287 0.000000188 -0.000001299 7 7 -0.000001234 -0.000000336 0.000003750 8 7 -0.000001142 -0.000002353 0.000004883 9 7 -0.000000458 0.000005127 0.000000490 10 6 0.000000147 -0.000000396 -0.000000137 11 6 0.000000455 -0.000000375 -0.000001806 12 6 -0.000000183 -0.000001871 0.000001377 13 6 -0.000000085 -0.000000278 -0.000000219 14 6 0.000000713 0.000000925 -0.000003219 15 6 0.000000572 -0.000001162 -0.000001754 16 6 0.000000249 -0.000001946 -0.000000389 17 6 -0.000000130 0.000001339 0.000000099 18 6 0.000000312 -0.000000532 -0.000001480 19 6 0.000000350 -0.000001831 -0.000000691 20 6 -0.000000112 0.000001403 -0.000000021 21 6 -0.000000664 -0.000003017 0.000003966 22 6 0.000000645 -0.000002568 -0.000001671 23 6 0.000000098 -0.000000102 -0.000000688 24 6 0.000000274 0.000000622 -0.000000890 25 6 -0.000000925 -0.000000391 0.000005405 26 6 0.000000090 -0.000000142 -0.000001029 27 6 -0.000000044 0.000002424 -0.000000476 28 6 -0.000000031 0.000001005 -0.000000335 29 6 -0.000000417 0.000003559 -0.000000248 30 6 -0.000000149 0.000002971 -0.000000275 31 6 0.000000012 0.000004127 0.000000102 32 1 0.000000666 -0.000001873 -0.000002422 33 1 -0.000000337 -0.000001606 0.000001695 34 1 0.000000023 -0.000003318 0.000000783 35 1 0.000000487 0.000002236 -0.000002636 36 1 0.000000690 0.000001335 -0.000003251 37 1 0.000001000 0.000000740 -0.000004515 38 1 -0.000000514 0.000001404 0.000001954 39 1 -0.000000284 0.000002564 0.000000465 40 1 0.000000394 -0.000003106 -0.000001067 41 1 -0.000000189 0.000002703 0.000000196 42 1 -0.000000476 -0.000004357 0.000003147 43 1 0.000000616 -0.000003375 -0.000001662 44 1 -0.000001488 0.000000365 0.000006286 45 1 0.000000416 -0.000001481 -0.000001381 46 1 -0.000000028 0.000002956 -0.000000503 47 1 0.000000194 0.000000563 -0.000000635 48 1 -0.000000319 0.000005066 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001869 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 0.000000071 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= -8.19D-12 DEPred=-2.35D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.11151710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 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R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000041 0.000004 NO Predicted change in Energy=-2.547075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568473 2.601285 2 9 0 -3.556832 -0.948629 1.732523 3 9 0 -6.924178 -0.956220 -1.508423 4 8 0 -0.782464 0.317860 -1.213071 5 7 0 -2.185503 1.986125 0.811771 6 7 0 1.563808 -1.043265 0.235921 7 7 0 -1.977164 2.728108 -0.296801 8 7 0 -3.799963 3.456478 0.806344 9 7 0 8.661251 0.770491 -1.745167 10 6 0 -1.503146 -0.183681 -0.114886 11 6 0 -0.863792 -1.545513 0.272724 12 6 0 -1.377431 0.813507 1.056459 13 6 0 -2.968400 -0.395094 -0.486711 14 6 0 -0.773888 -2.473143 -0.935649 15 6 0 0.492088 -1.363923 0.888193 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407409 -0.218017 -1.795944 18 6 0 2.656641 -0.934463 1.064368 19 6 0 -5.260754 -0.964995 0.137152 20 6 0 -4.734542 -0.403542 -2.158099 21 6 0 -3.281037 2.423676 1.445423 22 6 0 2.397076 -1.182608 2.384946 23 6 0 -5.637969 -0.774173 -1.179991 24 6 0 3.953438 -0.572927 0.482732 25 6 0 -2.970366 3.596939 -0.251946 26 6 0 5.120789 -0.537351 1.252853 27 6 0 4.031242 -0.254686 -0.876983 28 6 0 6.331891 -0.191492 0.686092 29 6 0 5.237742 0.091832 -1.455187 30 6 0 6.396811 0.125708 -0.674834 31 6 0 7.646044 0.481607 -1.265299 32 1 0 -1.518440 -1.986335 1.025268 33 1 0 -0.334404 1.113613 1.139816 34 1 0 -1.701158 0.378210 1.996728 35 1 0 -0.098827 -2.050054 -1.675097 36 1 0 -1.754768 -2.608259 -1.388296 37 1 0 -0.394651 -3.447287 -0.632369 38 1 0 -1.022495 1.255013 -1.303306 39 1 0 -2.679160 0.066376 -2.540517 40 1 0 -5.972093 -1.251199 0.896137 41 1 0 -5.068079 -0.265299 -3.175524 42 1 0 -3.649155 1.970924 2.350797 43 1 0 3.071647 -1.160852 3.223301 44 1 0 -3.091756 4.355837 -1.006487 45 1 0 5.088249 -0.786843 2.303845 46 1 0 3.129407 -0.282580 -1.469885 47 1 0 7.228746 -0.167725 1.287760 48 1 0 5.289353 0.337025 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521011 4.240004 6.279424 0.000000 5 N 4.941976 3.367656 6.041169 2.975166 0.000000 6 N 2.557707 5.335703 8.665808 3.075262 4.854498 7 N 5.853853 4.486858 6.286115 2.841857 1.350139 8 N 7.008933 4.507980 5.881391 4.799402 2.183677 9 N 9.329282 12.819175 15.682575 9.469517 11.210164 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544489 2.883050 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411270 2.822974 14 C 3.954009 4.145849 6.360439 2.804770 4.993115 15 C 1.743645 4.156815 7.804549 2.977950 4.289307 16 C 5.209061 1.352301 3.580336 3.719600 3.281986 17 C 6.196666 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249310 9.920273 4.310741 5.660389 19 C 6.519250 2.334272 2.339866 4.850145 4.315250 20 C 7.350509 4.101349 2.349901 4.127036 4.585655 21 C 5.786118 3.395722 5.781123 4.212472 1.339089 22 C 1.710648 5.994116 10.104224 5.030567 5.789282 23 C 7.460989 3.583895 1.339904 4.976902 4.848286 24 C 3.971890 7.622813 11.064995 5.108621 6.659100 25 C 6.973055 4.994421 6.159758 4.057467 2.083800 26 C 4.693865 8.700594 12.364519 6.454500 7.742377 27 C 4.962488 8.054188 10.996004 4.859273 6.820634 28 C 6.064790 9.972719 13.458234 7.381078 8.792259 29 C 6.276922 9.412151 12.207110 6.029311 7.989494 30 C 6.749111 10.296823 13.390824 7.201987 8.906586 31 C 8.172086 11.684902 14.643013 8.430260 10.160567 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239407 3.871457 7.397465 2.523897 2.072549 34 H 3.183846 2.296482 6.430142 3.339229 2.055263 35 H 4.385289 4.978233 6.914453 2.507557 5.179717 36 H 4.821290 3.967533 5.428302 3.088407 5.112161 37 H 3.909526 4.672835 7.043267 3.829353 5.900394 38 H 5.132308 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328693 3.894479 40 H 6.937030 2.573825 2.602957 5.817469 4.982534 41 H 8.298025 5.180707 2.588764 4.749504 5.410792 42 H 5.647593 2.985729 5.847010 4.863301 2.123937 43 H 2.442975 6.797367 11.061085 6.059881 6.584571 44 H 7.926615 5.987973 6.569425 4.656261 3.121360 45 H 4.423410 8.665449 12.603987 6.932124 7.926103 46 H 4.890314 7.443442 10.076202 3.966008 6.212990 47 H 6.762497 10.822953 14.448031 8.406511 9.669215 48 H 7.097245 9.893118 12.322263 6.207998 8.342737 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588684 10.913565 13.000253 0.000000 10 C 3.204397 2.955723 4.401680 10.338435 0.000000 11 C 2.479284 4.452840 5.824582 10.008107 1.553576 12 C 3.573762 2.420059 3.593955 10.422384 1.543451 13 C 4.635001 3.282225 4.147058 11.755471 1.526407 14 C 2.980260 5.376709 6.881284 10.009912 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503995 4.073991 4.243766 12.872226 2.558087 17 C 5.433463 3.601761 4.519725 12.109182 2.540345 18 C 1.375662 6.061299 7.812469 6.845122 4.388410 19 C 6.825726 4.960775 4.704375 14.155468 3.846244 20 C 6.768294 4.568894 4.955917 13.453481 3.829488 21 C 6.079071 2.197296 1.320752 12.471212 3.520480 22 C 2.309125 6.451313 7.900405 7.753213 4.739066 23 C 7.344577 5.142712 5.022171 14.393509 4.310439 24 C 2.447950 6.832022 8.743914 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062878 4.057661 26 C 3.733928 7.965274 9.784163 4.820109 6.772910 27 C 2.819334 6.733098 8.828029 4.820966 5.587064 28 C 4.864441 8.861746 10.769243 3.501764 7.875877 29 C 4.200724 7.768312 9.905325 3.502154 6.878364 30 C 5.055085 8.777178 10.828763 2.586319 7.925818 31 C 6.447673 9.929294 12.006358 1.159471 9.245201 32 H 3.318539 4.917750 5.905716 10.904197 2.133013 33 H 3.012036 2.714613 4.196465 9.453183 2.150165 34 H 3.972535 3.295220 3.911231 11.024300 2.194048 35 H 2.725797 5.315889 7.083632 9.203225 2.808863 36 H 4.012510 5.451388 6.766114 10.956129 2.750175 37 H 3.220063 6.383764 7.831220 10.051733 3.485350 38 H 3.786855 2.023475 4.124487 9.705923 1.926968 39 H 5.190635 3.551320 4.893921 11.390052 2.707253 40 H 7.567623 5.763457 5.185406 15.006614 4.704598 41 H 7.498341 5.176996 5.595981 13.842445 4.699246 42 H 6.382243 3.221592 2.148243 13.029354 3.915006 43 H 3.348409 7.280495 8.624409 7.723952 5.746920 44 H 7.236585 2.096538 2.144005 12.309895 4.891407 45 H 4.094355 8.308929 9.962359 5.620155 7.047025 46 H 2.437112 6.042965 8.196215 5.637911 4.827665 47 H 5.827903 9.779849 11.618908 3.482954 8.843846 48 H 4.827374 7.962445 10.164591 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874824 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842447 4.483203 17 C 3.537177 3.649802 1.392184 3.572273 4.870705 18 C 3.659718 4.396498 5.859851 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853595 5.815359 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792990 2.523421 3.431669 5.994509 5.375210 22 C 3.902107 4.471718 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158050 6.496366 24 C 4.918915 5.538007 6.991658 5.288689 3.573656 25 C 5.581912 3.463648 3.998931 6.491368 6.156188 26 C 6.147541 6.640049 8.275343 6.579062 4.716045 27 C 5.191283 5.842343 7.011920 5.292851 4.107538 28 C 7.333628 7.783369 9.376158 7.637282 5.959760 29 C 6.549450 7.112643 8.277428 6.556577 5.489252 30 C 7.510473 7.994328 9.381567 7.631577 6.287115 31 C 8.882119 9.323294 10.679009 8.929416 7.695622 32 H 1.090509 2.803564 2.630686 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012342 35 H 2.152612 4.158871 3.519319 1.086965 2.718531 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645345 6.465168 41 H 5.586179 5.717900 3.413973 5.322752 6.973967 42 H 4.943881 2.859311 3.756716 6.230379 5.514554 43 H 4.933715 5.328001 7.129708 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211969 7.010663 45 H 6.334653 6.776585 8.535237 6.906706 4.843738 46 H 4.536223 5.281610 6.177584 4.507736 3.699363 47 H 8.271503 8.665021 10.352885 8.619782 6.853693 48 H 7.009064 7.573958 8.532550 6.864855 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742951 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408852 4.183417 6.832154 4.136901 4.805332 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357851 2.379937 8.594382 1.383318 1.382115 24 C 7.885408 7.713650 1.466523 9.229002 9.082052 25 C 4.524882 4.138699 7.343670 5.119426 4.769653 26 C 9.089177 9.062412 2.503048 10.450078 10.429768 27 C 8.086097 7.495290 2.473957 9.374125 8.860158 28 C 10.280428 10.050631 3.768628 11.631383 11.428051 29 C 9.401584 8.657411 3.750136 10.671029 10.009292 30 C 10.425304 9.874096 4.258832 11.736600 11.242207 31 C 11.767855 11.088277 5.685661 13.063115 12.444256 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117597 4.453683 3.625832 5.440117 5.704316 34 H 2.948121 4.201326 4.645731 4.234731 5.203379 35 H 4.561435 3.783871 4.042501 5.577373 4.943091 36 H 3.386645 2.934392 5.317677 4.161641 3.785820 37 H 4.563287 4.567143 4.301579 5.516602 5.516058 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516720 3.859827 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350075 4.695249 7.061108 4.014610 5.210211 43 H 7.542364 8.249844 2.210084 8.887721 9.511550 44 H 5.392706 4.652206 8.082065 5.858644 5.164944 45 H 9.207295 9.450293 2.733279 10.574884 10.795513 46 H 7.330139 6.545262 2.659115 8.569893 7.894933 47 H 11.206144 11.074275 4.641328 12.567703 12.451900 48 H 9.742662 8.743344 4.614766 10.953848 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791830 0.000000 23 C 4.761740 8.799860 0.000000 24 C 7.889488 2.532270 9.736540 0.000000 25 C 2.086654 7.655501 5.204229 8.115823 0.000000 26 C 8.910412 3.019371 11.032937 1.398951 9.209971 27 C 8.126292 3.764534 9.687896 1.398626 8.015498 28 C 9.991200 4.398998 12.128451 2.417414 10.087820 29 C 9.296270 4.943703 10.913605 2.418030 9.005920 30 C 10.170393 5.203059 12.078944 2.792512 9.998614 31 C 11.424568 6.606479 13.343510 4.219359 11.110371 32 H 4.767754 4.222081 4.827320 5.677456 5.908664 33 H 3.239183 3.779413 6.088764 4.654220 3.879717 34 H 2.642705 4.402544 5.188257 5.930539 4.126456 35 H 6.314932 4.844166 5.705707 4.822756 6.493044 36 H 5.973260 5.788578 4.299594 6.342470 6.424442 37 H 6.864157 4.693261 5.910821 5.330222 7.510003 38 H 3.744636 5.589156 5.043352 5.593854 3.222449 39 H 4.669780 7.182501 3.363347 7.317109 4.217492 40 H 4.587832 8.500838 2.156269 9.957264 5.816606 41 H 5.637132 9.353546 2.136792 9.739878 5.278692 42 H 1.077124 6.819299 4.894630 8.231662 3.143080 43 H 7.507748 1.076271 9.767083 2.938355 8.439184 44 H 3.127449 8.503145 5.729774 8.726124 1.077030 45 H 9.004958 2.721326 11.277811 2.156389 9.523176 46 H 7.544312 4.025677 8.785931 2.139168 7.330844 47 H 10.825699 5.057552 13.115255 3.397043 10.980222 48 H 9.665413 5.881908 11.063439 3.397907 9.161397 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366736 33 H 5.700666 4.999859 6.807985 6.231123 7.041176 34 H 6.923190 6.443538 8.159179 7.755389 8.531008 35 H 6.172970 4.573599 7.098141 5.754564 6.922989 36 H 7.650988 6.267269 8.691254 7.496009 8.627389 37 H 6.514743 5.462698 7.588472 6.702704 7.674116 38 H 6.891042 5.291617 7.754810 6.369194 7.531030 39 H 8.694444 6.920977 9.574787 7.990990 9.265934 40 H 11.121549 10.208021 12.351320 11.532252 12.544066 41 H 11.112946 9.385151 12.036480 10.454523 11.740956 42 H 9.187429 8.623248 10.347394 9.848525 10.652732 43 H 2.910395 4.307468 4.243380 5.305604 5.282746 44 H 9.823126 8.485917 10.599441 9.368223 10.394079 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358921 3.320352 0.000000 34 H 9.900591 2.562849 1.772888 0.000000 35 H 8.158448 3.051447 4.241228 4.684680 0.000000 36 H 9.896346 2.503583 4.718169 4.514450 1.770872 37 H 8.971599 2.478919 4.893472 4.822192 1.768347 38 H 8.703056 4.021759 2.542107 3.481320 3.451790 39 H 10.411937 4.275010 4.487698 4.651916 3.447657 40 H 13.897052 4.515764 6.118435 4.701825 6.461010 41 H 12.878500 5.762686 6.552193 6.205035 5.489089 42 H 11.953064 4.685816 3.631671 2.541023 6.706781 43 H 6.615913 5.155741 4.595136 5.162641 5.902278 44 H 11.418274 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835340 5.862752 6.895485 6.658336 46 H 4.585395 5.543559 4.556082 5.982341 3.686132 47 H 2.667186 8.938093 7.672350 8.974623 8.124962 48 H 2.667297 8.013400 6.747030 8.315309 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932978 4.791238 0.000000 39 H 3.055452 4.604979 2.384971 0.000000 40 H 4.984584 6.186031 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494028 4.285751 42 H 6.207934 6.989140 4.556790 5.337897 4.230148 43 H 6.830526 5.666498 6.564188 8.234043 9.338795 44 H 7.101546 8.264567 3.739659 4.574162 6.584464 45 H 7.986009 6.764725 7.383896 9.193936 11.159231 46 H 5.410231 4.809967 4.430602 5.916711 9.453760 47 H 9.686124 8.518134 8.764747 10.624364 13.251016 48 H 7.716464 7.080944 6.490673 7.973182 11.870880 41 42 43 44 45 41 H 0.000000 42 H 6.128153 0.000000 43 H 10.392407 7.465820 0.000000 44 H 5.474072 4.155702 9.290452 0.000000 45 H 11.551904 9.162408 2.247657 10.213615 0.000000 46 H 8.373069 8.100913 4.775006 7.773836 4.281633 47 H 13.082138 11.136992 4.691917 11.499519 2.448972 48 H 10.396506 10.303202 6.323594 9.415024 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653942722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255747936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000001 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2440 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2390 759. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000003341 -0.000001912 2 9 0.000000474 -0.000003500 -0.000000802 3 9 0.000000190 -0.000000120 -0.000000624 4 8 -0.000000336 0.000001382 0.000000535 5 7 -0.000000764 -0.000001928 0.000003034 6 7 0.000000306 0.000000136 -0.000001406 7 7 -0.000000612 0.000000001 0.000004209 8 7 -0.000000904 -0.000002162 0.000005373 9 7 -0.000000381 0.000005053 0.000000501 10 6 -0.000000036 -0.000000253 0.000000125 11 6 0.000000527 -0.000000917 -0.000001930 12 6 -0.000000197 -0.000001922 0.000001338 13 6 0.000000218 -0.000000265 -0.000000124 14 6 0.000000638 0.000001115 -0.000003098 15 6 0.000000424 -0.000000912 -0.000001825 16 6 0.000000229 -0.000001754 -0.000000737 17 6 -0.000000123 0.000001377 0.000000066 18 6 0.000000389 -0.000000675 -0.000001329 19 6 0.000000198 -0.000001860 -0.000000837 20 6 -0.000000028 0.000001453 -0.000000031 21 6 -0.000000811 -0.000002936 0.000003410 22 6 0.000000456 -0.000002383 -0.000001657 23 6 0.000000124 -0.000000260 -0.000000284 24 6 0.000000111 0.000000539 -0.000000999 25 6 -0.000001475 -0.000000924 0.000005070 26 6 0.000000303 -0.000000044 -0.000000990 27 6 -0.000000014 0.000002466 -0.000000527 28 6 0.000000180 0.000001087 -0.000000786 29 6 -0.000000055 0.000003668 -0.000000115 30 6 -0.000000127 0.000002884 -0.000000133 31 6 -0.000000425 0.000004145 0.000000196 32 1 0.000000682 -0.000001873 -0.000002461 33 1 -0.000000246 -0.000001699 0.000001653 34 1 -0.000000016 -0.000003172 0.000000770 35 1 0.000000473 0.000002230 -0.000002633 36 1 0.000000666 0.000001311 -0.000003278 37 1 0.000001007 0.000000721 -0.000004499 38 1 -0.000000554 0.000001478 0.000001889 39 1 -0.000000212 0.000002625 0.000000414 40 1 0.000000473 -0.000003093 -0.000001105 41 1 -0.000000204 0.000002702 0.000000159 42 1 -0.000000443 -0.000004332 0.000003053 43 1 0.000000577 -0.000003437 -0.000001675 44 1 -0.000001477 0.000000400 0.000006290 45 1 0.000000396 -0.000001558 -0.000001297 46 1 -0.000000064 0.000002988 -0.000000489 47 1 0.000000080 0.000000503 -0.000000690 48 1 -0.000000337 0.000005054 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001870 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 0.000000058 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= 5.91D-12 DEPred=-2.55D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.19790876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13000 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00001 -0.00001 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 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-0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.639478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568430 2.601303 2 9 0 -3.556840 -0.948642 1.732517 3 9 0 -6.924160 -0.956245 -1.508455 4 8 0 -0.782461 0.317880 -1.213050 5 7 0 -2.185530 1.986130 0.811781 6 7 0 1.563814 -1.043255 0.235931 7 7 0 -1.977176 2.728122 -0.296782 8 7 0 -3.800008 3.456462 0.806328 9 7 0 8.661261 0.770438 -1.745198 10 6 0 -1.503147 -0.183669 -0.114872 11 6 0 -0.863786 -1.545497 0.272741 12 6 0 -1.377450 0.813519 1.056476 13 6 0 -2.968396 -0.395091 -0.486709 14 6 0 -0.773879 -2.473128 -0.935631 15 6 0 0.492093 -1.363899 0.888208 16 6 0 -3.929420 -0.769897 0.444902 17 6 0 -3.407396 -0.218010 -1.795944 18 6 0 2.656649 -0.934448 1.064374 19 6 0 -5.260750 -0.965015 0.137133 20 6 0 -4.734525 -0.403544 -2.158111 21 6 0 -3.281084 2.423664 1.445412 22 6 0 2.397085 -1.182574 2.384956 23 6 0 -5.637956 -0.774190 -1.180012 24 6 0 3.953446 -0.572926 0.482730 25 6 0 -2.970393 3.596938 -0.251945 26 6 0 5.120808 -0.537390 1.252838 27 6 0 4.031241 -0.254659 -0.876979 28 6 0 6.331910 -0.191544 0.686070 29 6 0 5.237740 0.091846 -1.455191 30 6 0 6.396819 0.125682 -0.674851 31 6 0 7.646053 0.481567 -1.265324 32 1 0 -1.518432 -1.986321 1.025286 33 1 0 -0.334427 1.113633 1.139844 34 1 0 -1.701184 0.378218 1.996742 35 1 0 -0.098824 -2.050035 -1.675082 36 1 0 -1.754759 -2.608255 -1.388273 37 1 0 -0.394632 -3.447268 -0.632350 38 1 0 -1.022496 1.255032 -1.303283 39 1 0 -2.679143 0.066394 -2.540510 40 1 0 -5.972092 -1.251230 0.896111 41 1 0 -5.068055 -0.265298 -3.175537 42 1 0 -3.649214 1.970902 2.350776 43 1 0 3.071657 -1.160808 3.223310 44 1 0 -3.091777 4.355839 -1.006485 45 1 0 5.088276 -0.786907 2.303825 46 1 0 3.129398 -0.282524 -1.469870 47 1 0 7.228773 -0.167810 1.287726 48 1 0 5.289344 0.337059 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521000 4.240003 6.279422 0.000000 5 N 4.941972 3.367660 6.041166 2.975164 0.000000 6 N 2.557707 5.335712 8.665804 3.075263 4.854520 7 N 5.853841 4.486869 6.286125 2.841858 1.350139 8 N 7.008935 4.507982 5.881372 4.799394 2.183677 9 N 9.329282 12.819194 15.682564 9.469523 11.210215 10 C 3.787828 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344132 2.384610 3.809194 12 C 3.544485 2.883051 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822972 14 C 3.954015 4.145835 6.360426 2.804775 4.993114 15 C 1.743646 4.156821 7.804549 2.977944 4.289313 16 C 5.209070 1.352301 3.580335 3.719598 3.281987 17 C 6.196668 3.606410 3.604895 2.741757 3.626489 18 C 2.533757 6.249326 9.920274 4.310738 5.660414 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127033 4.585649 21 C 5.786123 3.395720 5.781101 4.212465 1.339089 22 C 1.710648 5.994133 10.104231 5.030559 5.789295 23 C 7.460998 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622830 11.064993 5.108622 6.659135 25 C 6.973048 4.994428 6.159754 4.057461 2.083800 26 C 4.693867 8.700621 12.364524 6.454508 7.742433 27 C 4.962487 8.054195 10.995990 4.859266 6.820652 28 C 6.064791 9.972745 13.458236 7.381086 8.792318 29 C 6.276922 9.412159 12.207095 6.029307 7.989519 30 C 6.749112 10.296841 13.390817 7.201990 8.906631 31 C 8.172087 11.684920 14.643002 8.430264 10.160615 32 H 2.789245 2.394173 6.058284 3.295625 4.033730 33 H 3.239394 3.871458 7.397464 2.523899 2.072550 34 H 3.183852 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978219 6.914431 2.507559 5.179716 36 H 4.821294 3.967511 5.428286 3.088419 5.112160 37 H 3.909533 4.672825 7.043259 3.829355 5.900394 38 H 5.132294 4.527158 6.305671 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328691 3.894470 40 H 6.937043 2.573825 2.602958 5.817468 4.982535 41 H 8.298029 5.180707 2.588763 4.749503 5.410784 42 H 5.647606 2.985719 5.846976 4.863292 2.123937 43 H 2.442976 6.797386 11.061095 6.059870 6.584582 44 H 7.926605 5.987982 6.569427 4.656256 3.121360 45 H 4.423412 8.665482 12.603998 6.932136 7.926171 46 H 4.890312 7.443438 10.076181 3.965990 6.212985 47 H 6.762499 10.822984 14.448037 8.406523 9.669286 48 H 7.097244 9.893121 12.322240 6.207990 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024486 2.251677 0.000000 9 N 7.588682 10.913605 13.000317 0.000000 10 C 3.204404 2.955727 4.401674 10.338446 0.000000 11 C 2.479283 4.452844 5.824578 10.008104 1.553577 12 C 3.573785 2.420059 3.593955 10.422425 1.543450 13 C 4.635003 3.282233 4.147046 11.755474 1.526406 14 C 2.980252 5.376714 6.881273 10.009894 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.504000 4.074002 4.243759 12.872234 2.558086 17 C 5.433459 3.601766 4.519703 12.109174 2.540344 18 C 1.375662 6.061312 7.812497 6.845121 4.388416 19 C 6.825728 4.960787 4.704365 14.155471 3.846243 20 C 6.768289 4.568901 4.955892 13.453468 3.829487 21 C 6.079096 2.197296 1.320752 12.471276 3.520472 22 C 2.309125 6.451312 7.900424 7.753214 4.739068 23 C 7.344575 5.142723 5.022152 14.393502 4.310438 24 C 2.447950 6.832045 8.743955 5.378830 5.503005 25 C 6.506031 1.320352 1.352012 12.062929 4.057658 26 C 3.733926 7.965317 9.784232 4.820108 6.772927 27 C 2.819334 6.733104 8.828047 4.820966 5.587065 28 C 4.864440 8.861792 10.769317 3.501763 7.875893 29 C 4.200724 7.768325 9.905353 3.502154 6.878367 30 C 5.055084 8.777211 10.828817 2.586319 7.925828 31 C 6.447672 9.929331 12.006417 1.159471 9.245212 32 H 3.318538 4.917752 5.905711 10.904193 2.133013 33 H 3.012066 2.714608 4.196468 9.453235 2.150165 34 H 3.972563 3.295220 3.911232 11.024346 2.194048 35 H 2.725792 5.315891 7.083620 9.203210 2.808861 36 H 4.012504 5.451398 6.766100 10.956113 2.750177 37 H 3.220047 6.383768 7.831212 10.051700 3.485350 38 H 3.786859 2.023476 4.124480 9.705940 1.926969 39 H 5.190629 3.551320 4.893897 11.390038 2.707253 40 H 7.567626 5.763470 5.185400 15.006620 4.704597 41 H 7.498335 5.177000 5.595953 13.842425 4.699245 42 H 6.382271 3.221592 2.148243 13.029425 3.914996 43 H 3.348409 7.280491 8.624429 7.723953 5.746920 44 H 7.236597 2.096538 2.144005 12.309942 4.891405 45 H 4.094353 8.308983 9.962443 5.620154 7.047045 46 H 2.437113 6.042948 8.196204 5.637911 4.827656 47 H 5.827901 9.779907 11.618998 3.482953 8.843866 48 H 4.827374 7.962447 10.164603 3.483763 7.219906 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842435 4.483206 17 C 3.537179 3.649799 1.392184 3.572269 4.870704 18 C 3.659717 4.396523 5.859855 4.258648 2.213768 19 C 4.437188 4.369027 2.443129 4.853580 5.815361 20 C 4.711233 4.804660 2.431639 4.632964 6.125347 21 C 4.792986 2.523422 3.431653 5.994498 5.375218 22 C 3.902108 4.471730 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158038 6.496367 24 C 4.918914 5.538039 6.991662 5.288678 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156189 26 C 6.147539 6.640096 8.275355 6.579043 4.716044 27 C 5.191282 5.842362 7.011915 5.292846 4.107537 28 C 7.333626 7.783418 9.376168 7.637262 5.959760 29 C 6.549448 7.112667 8.277424 6.556569 5.489251 30 C 7.510470 7.994366 9.381571 7.631562 6.287114 31 C 8.882116 9.323334 10.679012 8.929399 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893330 4.193910 3.012356 35 H 2.152612 4.158874 3.519305 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735695 39 H 3.715924 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645328 6.465171 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943875 2.859311 3.756695 6.230363 5.514566 43 H 4.933716 5.328010 7.129713 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010662 45 H 6.334651 6.776640 8.535254 6.906683 4.843737 46 H 4.536222 5.281611 6.177570 4.507741 3.699362 47 H 8.271501 8.665077 10.352900 8.619759 6.853692 48 H 7.009063 7.573973 8.532540 6.864851 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742949 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408840 4.183394 6.832187 4.136885 4.805307 22 C 6.630141 7.218193 1.368531 7.983889 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885417 7.713645 1.466523 9.229008 9.082047 25 C 4.524884 4.138688 7.343688 5.119427 4.769642 26 C 9.089194 9.062414 2.503048 10.450092 10.429769 27 C 8.086096 7.495276 2.473957 9.374120 8.860142 28 C 10.280445 10.050631 3.768628 11.631396 11.428048 29 C 9.401583 8.657396 3.750135 10.671024 10.009275 30 C 10.425312 9.874089 4.258832 11.736604 11.242196 31 C 11.767862 11.088269 5.685660 13.063118 12.444243 32 H 2.762136 3.828113 4.305725 3.979551 4.794002 33 H 4.117597 4.453680 3.625861 5.440117 5.704314 34 H 2.948120 4.201323 4.645763 4.234729 5.203375 35 H 4.561419 3.783856 4.042498 5.577353 4.943073 36 H 3.386626 2.934395 5.317672 4.161619 3.785816 37 H 4.563278 4.567144 4.301565 5.516592 5.516056 38 H 3.950531 2.846106 4.892416 4.996620 4.154607 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350052 4.695221 7.061148 4.014583 5.210178 43 H 7.542376 8.249843 2.210084 8.887735 9.511552 44 H 5.392711 4.652199 8.082078 5.858651 5.164938 45 H 9.207318 9.450301 2.733279 10.574905 10.795520 46 H 7.330128 6.545240 2.659115 8.569880 7.894910 47 H 11.206164 11.074278 4.641329 12.567720 12.451902 48 H 9.742655 8.743323 4.614765 10.953837 10.057213 21 22 23 24 25 21 C 0.000000 22 C 6.791855 0.000000 23 C 4.761718 8.799867 0.000000 24 C 7.889533 2.532270 9.736540 0.000000 25 C 2.086653 7.655508 5.204225 8.115852 0.000000 26 C 8.910483 3.019374 11.032943 1.398951 9.210026 27 C 8.126315 3.764533 9.687884 1.398626 8.015506 28 C 9.991274 4.399000 12.128455 2.417414 10.087879 29 C 9.296302 4.943702 10.913593 2.418030 9.005938 30 C 10.170449 5.203059 12.078939 2.792512 9.998656 31 C 11.424628 6.606479 13.343503 4.219359 11.110418 32 H 4.767747 4.222083 4.827326 5.677455 5.908662 33 H 3.239188 3.779421 6.088762 4.654260 3.879716 34 H 2.642706 4.402567 5.188254 5.930577 4.126456 35 H 6.314921 4.844167 5.705685 4.822748 6.493036 36 H 5.973244 5.788578 4.299579 6.342462 6.424439 37 H 6.864149 4.693257 5.910814 5.330200 7.509999 38 H 3.744629 5.589147 5.043352 5.593860 3.222443 39 H 4.669757 7.182495 3.363348 7.317100 4.217475 40 H 4.587821 8.500853 2.156269 9.957273 5.816611 41 H 5.637105 9.353545 2.136792 9.739869 5.278678 42 H 1.077124 6.819334 4.894597 8.231713 3.143079 43 H 7.507774 1.076271 9.767091 2.938355 8.439189 44 H 3.127448 8.503146 5.729776 8.726147 1.077030 45 H 9.005044 2.721331 11.277824 2.156389 9.523245 46 H 7.544308 4.025675 8.785911 2.139168 7.330826 47 H 10.825788 5.057555 13.115263 3.397043 10.980296 48 H 9.665431 5.881906 11.063419 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700722 4.999885 6.808043 6.231156 7.041224 34 H 6.923244 6.443562 8.159234 7.755419 8.531052 35 H 6.172955 4.573596 7.098124 5.754557 6.922976 36 H 7.650972 6.267266 8.691237 7.496003 8.627376 37 H 6.514707 5.462686 7.588434 6.702687 7.674086 38 H 6.891061 5.291612 7.754830 6.369194 7.531042 39 H 8.694440 6.920958 9.574781 7.990970 9.265921 40 H 11.121567 10.208019 12.351336 11.532251 12.544073 41 H 11.112942 9.385130 12.036472 10.454500 11.740939 42 H 9.187507 8.623277 10.347476 9.848563 10.652795 43 H 2.910400 4.307467 4.243384 5.305603 5.282747 44 H 9.823175 8.485920 10.599495 9.368235 10.394117 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358971 3.320347 0.000000 34 H 9.900636 2.562845 1.772888 0.000000 35 H 8.158433 3.051447 4.241239 4.684683 0.000000 36 H 9.896331 2.503581 4.718174 4.514446 1.770872 37 H 8.971566 2.478921 4.893476 4.822193 1.768347 38 H 8.703070 4.021760 2.542106 3.481320 3.451792 39 H 10.411923 4.275019 4.487696 4.651913 3.447648 40 H 13.897058 4.515765 6.118435 4.701823 6.460990 41 H 12.878480 5.762695 6.552191 6.205031 5.489071 42 H 11.953131 4.685806 3.631678 2.541024 6.706767 43 H 6.615914 5.155744 4.595141 5.162663 5.902281 44 H 11.418317 6.842989 4.766718 5.174416 7.102112 45 H 4.570566 6.835337 5.862815 6.895548 6.658318 46 H 4.585395 5.543559 4.556088 5.982349 3.686140 47 H 2.667185 8.938090 7.672415 8.974685 8.124942 48 H 2.667297 8.013398 6.747054 8.315330 5.951568 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791241 0.000000 39 H 3.055467 4.604985 2.384968 0.000000 40 H 4.984558 6.186019 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207908 6.989128 4.556782 5.337871 4.230124 43 H 6.830527 5.666495 6.564177 8.234036 9.338813 44 H 7.101547 8.264565 3.739654 4.574149 6.584474 45 H 7.985989 6.764682 7.383920 9.193938 11.159255 46 H 5.410237 4.809972 4.430581 5.916685 9.453749 47 H 9.686103 8.518089 8.764773 10.624361 13.251037 48 H 7.716462 7.080934 6.490666 7.973157 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128118 0.000000 43 H 10.392406 7.465858 0.000000 44 H 5.474063 4.155701 9.290450 0.000000 45 H 11.551906 9.162502 2.247666 10.213679 0.000000 46 H 8.373042 8.100916 4.775003 7.773811 4.281633 47 H 13.082133 11.137090 4.691923 11.499589 2.448973 48 H 10.396475 10.303226 6.323592 9.415020 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649171933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250977032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003232 -0.000002147 2 9 0.000000335 -0.000003451 -0.000000942 3 9 0.000000102 -0.000000163 -0.000000613 4 8 -0.000000126 0.000001416 0.000000714 5 7 -0.000000448 -0.000001657 0.000003015 6 7 0.000000337 0.000000207 -0.000001431 7 7 -0.000001254 -0.000000543 0.000003738 8 7 -0.000001280 -0.000002528 0.000004842 9 7 -0.000000445 0.000005114 0.000000494 10 6 0.000000016 -0.000000374 -0.000000094 11 6 0.000000427 -0.000000444 -0.000001872 12 6 -0.000000215 -0.000001813 0.000001358 13 6 -0.000000112 -0.000000304 -0.000000188 14 6 0.000000695 0.000000945 -0.000003199 15 6 0.000000492 -0.000001196 -0.000001691 16 6 0.000000286 -0.000001914 -0.000000511 17 6 -0.000000082 0.000001335 0.000000168 18 6 0.000000305 -0.000000556 -0.000001287 19 6 0.000000367 -0.000001838 -0.000000676 20 6 -0.000000102 0.000001416 -0.000000049 21 6 -0.000000495 -0.000003015 0.000003919 22 6 0.000000591 -0.000002581 -0.000001663 23 6 0.000000119 -0.000000111 -0.000000600 24 6 0.000000242 0.000000632 -0.000000910 25 6 -0.000000815 -0.000000166 0.000005486 26 6 0.000000204 -0.000000124 -0.000001000 27 6 -0.000000018 0.000002447 -0.000000548 28 6 0.000000011 0.000001042 -0.000000509 29 6 -0.000000248 0.000003580 -0.000000192 30 6 -0.000000138 0.000002949 -0.000000245 31 6 -0.000000162 0.000004109 0.000000162 32 1 0.000000674 -0.000001868 -0.000002422 33 1 -0.000000330 -0.000001612 0.000001684 34 1 0.000000038 -0.000003311 0.000000783 35 1 0.000000494 0.000002242 -0.000002644 36 1 0.000000694 0.000001338 -0.000003244 37 1 0.000001006 0.000000730 -0.000004510 38 1 -0.000000501 0.000001418 0.000001930 39 1 -0.000000289 0.000002565 0.000000455 40 1 0.000000400 -0.000003105 -0.000001074 41 1 -0.000000200 0.000002702 0.000000187 42 1 -0.000000479 -0.000004343 0.000003124 43 1 0.000000582 -0.000003387 -0.000001708 44 1 -0.000001493 0.000000378 0.000006267 45 1 0.000000402 -0.000001498 -0.000001369 46 1 -0.000000064 0.000002959 -0.000000507 47 1 0.000000155 0.000000549 -0.000000650 48 1 -0.000000334 0.000005060 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000054 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.14D-11 DEPred=-1.64D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.39249716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.528930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568469 2.601287 2 9 0 -3.556832 -0.948629 1.732522 3 9 0 -6.924177 -0.956222 -1.508425 4 8 0 -0.782464 0.317862 -1.213070 5 7 0 -2.185506 1.986125 0.811771 6 7 0 1.563809 -1.043264 0.235922 7 7 0 -1.977165 2.728109 -0.296800 8 7 0 -3.799967 3.456476 0.806342 9 7 0 8.661252 0.770487 -1.745169 10 6 0 -1.503146 -0.183680 -0.114885 11 6 0 -0.863791 -1.545511 0.272725 12 6 0 -1.377432 0.813509 1.056460 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773887 -2.473141 -0.935648 15 6 0 0.492088 -1.363921 0.888194 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407409 -0.218017 -1.795944 18 6 0 2.656642 -0.934461 1.064369 19 6 0 -5.260754 -0.964996 0.137151 20 6 0 -4.734541 -0.403542 -2.158100 21 6 0 -3.281041 2.423675 1.445422 22 6 0 2.397077 -1.182606 2.384947 23 6 0 -5.637968 -0.774175 -1.179992 24 6 0 3.953438 -0.572927 0.482732 25 6 0 -2.970368 3.596940 -0.251946 26 6 0 5.120791 -0.537355 1.252852 27 6 0 4.031242 -0.254683 -0.876982 28 6 0 6.331893 -0.191497 0.686091 29 6 0 5.237742 0.091834 -1.455187 30 6 0 6.396812 0.125706 -0.674835 31 6 0 7.646045 0.481603 -1.265301 32 1 0 -1.518439 -1.986334 1.025269 33 1 0 -0.334406 1.113615 1.139818 34 1 0 -1.701159 0.378211 1.996729 35 1 0 -0.098827 -2.050052 -1.675096 36 1 0 -1.754767 -2.608259 -1.388294 37 1 0 -0.394649 -3.447285 -0.632367 38 1 0 -1.022496 1.255014 -1.303304 39 1 0 -2.679159 0.066377 -2.540516 40 1 0 -5.972092 -1.251201 0.896135 41 1 0 -5.068078 -0.265299 -3.175525 42 1 0 -3.649160 1.970922 2.350794 43 1 0 3.071648 -1.160848 3.223302 44 1 0 -3.091758 4.355838 -1.006486 45 1 0 5.088252 -0.786850 2.303844 46 1 0 3.129406 -0.282574 -1.469883 47 1 0 7.228749 -0.167734 1.287757 48 1 0 5.289352 0.337029 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521010 4.240004 6.279423 0.000000 5 N 4.941976 3.367656 6.041169 2.975166 0.000000 6 N 2.557707 5.335704 8.665808 3.075262 4.854499 7 N 5.853852 4.486859 6.286116 2.841857 1.350139 8 N 7.008933 4.507979 5.881388 4.799400 2.183677 9 N 9.329282 12.819176 15.682575 9.469518 11.210169 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544489 2.883050 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145848 6.360438 2.804770 4.993115 15 C 1.743645 4.156815 7.804549 2.977950 4.289307 16 C 5.209061 1.352301 3.580336 3.719600 3.281986 17 C 6.196666 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249311 9.920273 4.310741 5.660391 19 C 6.519250 2.334272 2.339866 4.850145 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585655 21 C 5.786118 3.395721 5.781120 4.212471 1.339089 22 C 1.710648 5.994117 10.104225 5.030567 5.789283 23 C 7.460989 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622814 11.064996 5.108622 6.659103 25 C 6.973055 4.994422 6.159758 4.057466 2.083800 26 C 4.693865 8.700597 12.364520 6.454501 7.742382 27 C 4.962488 8.054188 10.996003 4.859272 6.820635 28 C 6.064790 9.972721 13.458235 7.381079 8.792265 29 C 6.276922 9.412151 12.207109 6.029311 7.989496 30 C 6.749111 10.296825 13.390824 7.201987 8.906589 31 C 8.172086 11.684903 14.643012 8.430261 10.160571 32 H 2.789241 2.394177 6.058278 3.295624 4.033731 33 H 3.239407 3.871458 7.397465 2.523897 2.072549 34 H 3.183846 2.296483 6.430142 3.339229 2.055263 35 H 4.385290 4.978232 6.914451 2.507557 5.179717 36 H 4.821290 3.967531 5.428301 3.088408 5.112161 37 H 3.909526 4.672835 7.043266 3.829353 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328693 3.894478 40 H 6.937030 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410791 42 H 5.647593 2.985727 5.847006 4.863300 2.123937 43 H 2.442975 6.797368 11.061086 6.059881 6.584572 44 H 7.926614 5.987974 6.569426 4.656260 3.121360 45 H 4.423411 8.665452 12.603988 6.932126 7.926110 46 H 4.890313 7.443441 10.076200 3.966006 6.212989 47 H 6.762498 10.822956 14.448032 8.406513 9.669222 48 H 7.097245 9.893118 12.322261 6.207998 8.342737 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913569 13.000259 0.000000 10 C 3.204398 2.955724 4.401679 10.338436 0.000000 11 C 2.479284 4.452840 5.824581 10.008107 1.553577 12 C 3.573764 2.420059 3.593955 10.422387 1.543451 13 C 4.635002 3.282226 4.147056 11.755471 1.526407 14 C 2.980260 5.376709 6.881282 10.009910 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503996 4.073991 4.243764 12.872226 2.558087 17 C 5.433463 3.601761 4.519722 12.109182 2.540345 18 C 1.375662 6.061301 7.812471 6.845122 4.388411 19 C 6.825726 4.960776 4.704373 14.155468 3.846244 20 C 6.768294 4.568895 4.955914 13.453480 3.829488 21 C 6.079073 2.197296 1.320752 12.471218 3.520479 22 C 2.309125 6.451313 7.900407 7.753213 4.739067 23 C 7.344577 5.142713 5.022168 14.393509 4.310439 24 C 2.447950 6.832025 8.743918 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062882 4.057661 26 C 3.733927 7.965278 9.784170 4.820108 6.772912 27 C 2.819334 6.733098 8.828030 4.820966 5.587064 28 C 4.864441 8.861750 10.769251 3.501764 7.875879 29 C 4.200724 7.768313 9.905327 3.502154 6.878364 30 C 5.055085 8.777181 10.828768 2.586319 7.925819 31 C 6.447673 9.929297 12.006363 1.159471 9.245202 32 H 3.318539 4.917750 5.905715 10.904196 2.133013 33 H 3.012038 2.714612 4.196465 9.453187 2.150165 34 H 3.972537 3.295220 3.911231 11.024303 2.194048 35 H 2.725797 5.315889 7.083630 9.203224 2.808863 36 H 4.012509 5.451389 6.766112 10.956128 2.750175 37 H 3.220062 6.383764 7.831218 10.051730 3.485350 38 H 3.786855 2.023475 4.124486 9.705925 1.926968 39 H 5.190635 3.551320 4.893919 11.390051 2.707253 40 H 7.567624 5.763458 5.185404 15.006615 4.704598 41 H 7.498341 5.176996 5.595978 13.842444 4.699246 42 H 6.382245 3.221592 2.148243 13.029360 3.915005 43 H 3.348409 7.280496 8.624411 7.723952 5.746920 44 H 7.236586 2.096538 2.144005 12.309900 4.891407 45 H 4.094355 8.308935 9.962368 5.620154 7.047027 46 H 2.437112 6.042963 8.196213 5.637911 4.827664 47 H 5.827903 9.779855 11.618917 3.482954 8.843848 48 H 4.827374 7.962444 10.164591 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842447 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396500 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853594 5.815359 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792990 2.523421 3.431667 5.994508 5.375210 22 C 3.902107 4.471719 6.136362 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158049 6.496367 24 C 4.918915 5.538009 6.991659 5.288688 3.573656 25 C 5.581912 3.463648 3.998931 6.491368 6.156188 26 C 6.147541 6.640053 8.275345 6.579060 4.716045 27 C 5.191283 5.842344 7.011920 5.292850 4.107538 28 C 7.333628 7.783374 9.376159 7.637280 5.959761 29 C 6.549449 7.112644 8.277428 6.556577 5.489252 30 C 7.510473 7.994331 9.381568 7.631576 6.287115 31 C 8.882119 9.323297 10.679009 8.929414 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158871 3.519318 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645344 6.465168 41 H 5.586179 5.717900 3.413973 5.322752 6.973967 42 H 4.943880 2.859310 3.756714 6.230377 5.514555 43 H 4.933715 5.328002 7.129709 5.814388 3.485412 44 H 6.436314 4.443282 4.780872 7.211969 7.010663 45 H 6.334653 6.776591 8.535239 6.906704 4.843738 46 H 4.536223 5.281609 6.177583 4.507737 3.699362 47 H 8.271503 8.665026 10.352887 8.619780 6.853693 48 H 7.009064 7.573958 8.532549 6.864855 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408850 4.183414 6.832156 4.136898 4.805329 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713650 1.466523 9.229002 9.082052 25 C 4.524883 4.138699 7.343672 5.119426 4.769653 26 C 9.089178 9.062413 2.503048 10.450079 10.429769 27 C 8.086097 7.495289 2.473957 9.374124 8.860157 28 C 10.280430 10.050632 3.768628 11.631384 11.428051 29 C 9.401584 8.657410 3.750136 10.671028 10.009291 30 C 10.425304 9.874096 4.258832 11.736601 11.242206 31 C 11.767855 11.088277 5.685661 13.063115 12.444255 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117597 4.453682 3.625834 5.440117 5.704316 34 H 2.948121 4.201326 4.645733 4.234731 5.203379 35 H 4.561434 3.783869 4.042501 5.577372 4.943089 36 H 3.386644 2.934393 5.317676 4.161639 3.785820 37 H 4.563286 4.567143 4.301578 5.516601 5.516057 38 H 3.950530 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350072 4.695246 7.061111 4.014607 5.210207 43 H 7.542364 8.249844 2.210084 8.887722 9.511550 44 H 5.392706 4.652207 8.082067 5.858645 5.164944 45 H 9.207297 9.450295 2.733279 10.574886 10.795514 46 H 7.330138 6.545260 2.659115 8.569892 7.894931 47 H 11.206145 11.074276 4.641329 12.567704 12.451901 48 H 9.742661 8.743343 4.614766 10.953847 10.057235 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761738 8.799861 0.000000 24 C 7.889492 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204229 8.115826 0.000000 26 C 8.910419 3.019372 11.032938 1.398951 9.209976 27 C 8.126293 3.764534 9.687895 1.398626 8.015498 28 C 9.991207 4.398998 12.128452 2.417414 10.087825 29 C 9.296272 4.943703 10.913604 2.418031 9.005921 30 C 10.170398 5.203059 12.078944 2.792512 9.998617 31 C 11.424573 6.606479 13.343510 4.219359 11.110375 32 H 4.767753 4.222081 4.827320 5.677456 5.908664 33 H 3.239184 3.779414 6.088763 4.654223 3.879717 34 H 2.642705 4.402545 5.188257 5.930542 4.126456 35 H 6.314931 4.844166 5.705705 4.822756 6.493044 36 H 5.973259 5.788578 4.299593 6.342470 6.424443 37 H 6.864156 4.693260 5.910820 5.330220 7.510003 38 H 3.744635 5.589156 5.043352 5.593855 3.222449 39 H 4.669777 7.182500 3.363347 7.317109 4.217491 40 H 4.587830 8.500839 2.156269 9.957265 5.816606 41 H 5.637129 9.353546 2.136792 9.739878 5.278692 42 H 1.077124 6.819302 4.894626 8.231666 3.143080 43 H 7.507751 1.076271 9.767083 2.938355 8.439185 44 H 3.127449 8.503145 5.729775 8.726126 1.077030 45 H 9.004967 2.721327 11.277813 2.156389 9.523183 46 H 7.544310 4.025677 8.785929 2.139168 7.330841 47 H 10.825707 5.057553 13.115256 3.397043 10.980229 48 H 9.665414 5.881908 11.063437 3.397907 9.161396 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700671 4.999860 6.807990 6.231124 7.041180 34 H 6.923195 6.443539 8.159183 7.755391 8.531011 35 H 6.172969 4.573599 7.098140 5.754564 6.922988 36 H 7.650987 6.267269 8.691253 7.496009 8.627388 37 H 6.514739 5.462697 7.588469 6.702703 7.674113 38 H 6.891045 5.291616 7.754813 6.369194 7.531031 39 H 8.694444 6.920976 9.574787 7.990989 9.265934 40 H 11.121551 10.208021 12.351322 11.532252 12.544067 41 H 11.112947 9.385150 12.036480 10.454522 11.740955 42 H 9.187436 8.623250 10.347402 9.848527 10.652737 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823131 8.485917 10.599446 9.368224 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358925 3.320352 0.000000 34 H 9.900594 2.562848 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684680 0.000000 36 H 9.896345 2.503583 4.718169 4.514450 1.770872 37 H 8.971596 2.478919 4.893473 4.822192 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451790 39 H 10.411936 4.275011 4.487698 4.651916 3.447656 40 H 13.897053 4.515764 6.118435 4.701825 6.461009 41 H 12.878499 5.762687 6.552193 6.205034 5.489087 42 H 11.953069 4.685815 3.631671 2.541023 6.706779 43 H 6.615913 5.155742 4.595138 5.162642 5.902278 44 H 11.418278 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835340 5.862759 6.895491 6.658335 46 H 4.585395 5.543559 4.556081 5.982340 3.686134 47 H 2.667186 8.938093 7.672356 8.974628 8.124961 48 H 2.667297 8.013399 6.747030 8.315310 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055453 4.604979 2.384971 0.000000 40 H 4.984582 6.186031 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207931 6.989139 4.556789 5.337894 4.230145 43 H 6.830526 5.666497 6.564188 8.234043 9.338796 44 H 7.101547 8.264568 3.739659 4.574162 6.584465 45 H 7.986007 6.764721 7.383899 9.193937 11.159233 46 H 5.410232 4.809968 4.430600 5.916709 9.453759 47 H 9.686122 8.518129 8.764750 10.624364 13.251018 48 H 7.716464 7.080943 6.490672 7.973180 11.870880 41 42 43 44 45 41 H 0.000000 42 H 6.128149 0.000000 43 H 10.392407 7.465823 0.000000 44 H 5.474073 4.155702 9.290452 0.000000 45 H 11.551905 9.162417 2.247658 10.213622 0.000000 46 H 8.373067 8.100912 4.775006 7.773833 4.281633 47 H 13.082138 11.137001 4.691918 11.499526 2.448972 48 H 10.396504 10.303203 6.323594 9.415023 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653708909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255514107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 -0.000003368 -0.000001959 2 9 0.000000466 -0.000003489 -0.000000828 3 9 0.000000159 -0.000000127 -0.000000634 4 8 -0.000000313 0.000001386 0.000000561 5 7 -0.000000826 -0.000001892 0.000002970 6 7 0.000000337 0.000000131 -0.000001424 7 7 -0.000000459 0.000000046 0.000004503 8 7 -0.000000818 -0.000001938 0.000005517 9 7 -0.000000494 0.000005035 0.000000541 10 6 -0.000000057 -0.000000258 0.000000120 11 6 0.000000487 -0.000000817 -0.000001936 12 6 -0.000000241 -0.000001816 0.000001302 13 6 0.000000151 -0.000000302 -0.000000116 14 6 0.000000651 0.000001081 -0.000003120 15 6 0.000000425 -0.000000913 -0.000001770 16 6 0.000000231 -0.000001766 -0.000000786 17 6 -0.000000032 0.000001380 0.000000169 18 6 0.000000375 -0.000000688 -0.000001355 19 6 0.000000273 -0.000001852 -0.000000806 20 6 -0.000000081 0.000001444 -0.000000073 21 6 -0.000000692 -0.000003167 0.000003338 22 6 0.000000448 -0.000002364 -0.000001652 23 6 0.000000130 -0.000000265 -0.000000271 24 6 0.000000126 0.000000544 -0.000001011 25 6 -0.000001691 -0.000001073 0.000004803 26 6 0.000000262 -0.000000065 -0.000000988 27 6 -0.000000053 0.000002461 -0.000000505 28 6 0.000000142 0.000001033 -0.000000599 29 6 -0.000000243 0.000003654 -0.000000198 30 6 -0.000000255 0.000002857 -0.000000081 31 6 0.000000003 0.000004238 0.000000018 32 1 0.000000695 -0.000001879 -0.000002453 33 1 -0.000000266 -0.000001712 0.000001664 34 1 -0.000000009 -0.000003186 0.000000774 35 1 0.000000474 0.000002228 -0.000002632 36 1 0.000000679 0.000001314 -0.000003272 37 1 0.000001007 0.000000722 -0.000004505 38 1 -0.000000545 0.000001441 0.000001893 39 1 -0.000000231 0.000002630 0.000000407 40 1 0.000000466 -0.000003097 -0.000001114 41 1 -0.000000205 0.000002709 0.000000148 42 1 -0.000000468 -0.000004322 0.000003052 43 1 0.000000590 -0.000003419 -0.000001667 44 1 -0.000001474 0.000000427 0.000006285 45 1 0.000000401 -0.000001559 -0.000001306 46 1 -0.000000045 0.000003003 -0.000000480 47 1 0.000000124 0.000000496 -0.000000684 48 1 -0.000000321 0.000005078 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000074 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= 4.37D-11 DEPred=-1.53D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.24432658D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06202 0.00000 0.00000 0.00006 0.00006 -3.06196 D90 0.07934 0.00000 0.00000 0.00006 0.00006 0.07940 D91 0.08229 0.00000 0.00000 0.00006 0.00006 0.08235 D92 -3.05954 0.00000 0.00000 0.00006 0.00006 -3.05947 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.621307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744628 -1.568409 2.601313 2 9 0 -3.556846 -0.948646 1.732515 3 9 0 -6.924152 -0.956261 -1.508472 4 8 0 -0.782458 0.317888 -1.213039 5 7 0 -2.185542 1.986134 0.811784 6 7 0 1.563816 -1.043250 0.235937 7 7 0 -1.977180 2.728129 -0.296775 8 7 0 -3.800027 3.456459 0.806318 9 7 0 8.661263 0.770416 -1.745215 10 6 0 -1.503148 -0.183664 -0.114864 11 6 0 -0.863784 -1.545490 0.272751 12 6 0 -1.377460 0.813525 1.056484 13 6 0 -2.968394 -0.395091 -0.486708 14 6 0 -0.773875 -2.473123 -0.935619 15 6 0 0.492095 -1.363888 0.888217 16 6 0 -3.929420 -0.769902 0.444898 17 6 0 -3.407390 -0.218010 -1.795945 18 6 0 2.656653 -0.934440 1.064378 19 6 0 -5.260749 -0.965026 0.137123 20 6 0 -4.734516 -0.403549 -2.158117 21 6 0 -3.281103 2.423661 1.445405 22 6 0 2.397089 -1.182557 2.384962 23 6 0 -5.637949 -0.774200 -1.180023 24 6 0 3.953449 -0.572925 0.482730 25 6 0 -2.970403 3.596938 -0.251948 26 6 0 5.120818 -0.537418 1.252829 27 6 0 4.031236 -0.254636 -0.876974 28 6 0 6.331920 -0.191578 0.686056 29 6 0 5.237736 0.091864 -1.455190 30 6 0 6.396822 0.125672 -0.674859 31 6 0 7.646055 0.481550 -1.265337 32 1 0 -1.518428 -1.986314 1.025297 33 1 0 -0.334438 1.113642 1.139857 34 1 0 -1.701197 0.378224 1.996748 35 1 0 -0.098823 -2.050029 -1.675072 36 1 0 -1.754755 -2.608254 -1.388260 37 1 0 -0.394624 -3.447261 -0.632337 38 1 0 -1.022494 1.255039 -1.303273 39 1 0 -2.679135 0.066398 -2.540507 40 1 0 -5.972092 -1.251245 0.896097 41 1 0 -5.068043 -0.265303 -3.175545 42 1 0 -3.649240 1.970897 2.350765 43 1 0 3.071662 -1.160786 3.223315 44 1 0 -3.091783 4.355840 -1.006487 45 1 0 5.088291 -0.786956 2.303811 46 1 0 3.129388 -0.282479 -1.469859 47 1 0 7.228788 -0.167866 1.287706 48 1 0 5.289334 0.337095 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431884 0.000000 3 F 8.722113 4.673629 0.000000 4 O 4.520994 4.240003 6.279422 0.000000 5 N 4.941972 3.367663 6.041167 2.975164 0.000000 6 N 2.557707 5.335717 8.665802 3.075261 4.854529 7 N 5.853836 4.486874 6.286133 2.841859 1.350139 8 N 7.008936 4.507985 5.881369 4.799391 2.183677 9 N 9.329282 12.819203 15.682558 9.469522 11.210236 10 C 3.787827 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120851 6.344131 2.384609 3.809195 12 C 3.544484 2.883052 6.362149 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411268 2.822972 14 C 3.954016 4.145828 6.360419 2.804777 4.993114 15 C 1.743646 4.156824 7.804550 2.977941 4.289316 16 C 5.209076 1.352301 3.580335 3.719598 3.281989 17 C 6.196669 3.606410 3.604895 2.741757 3.626488 18 C 2.533757 6.249334 9.920275 4.310735 5.660424 19 C 6.519268 2.334272 2.339866 4.850144 4.315253 20 C 7.350517 4.101348 2.349901 4.127034 4.585648 21 C 5.786127 3.395721 5.781096 4.212462 1.339089 22 C 1.710648 5.994143 10.104235 5.030553 5.789301 23 C 7.461003 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622838 11.064991 5.108620 6.659149 25 C 6.973046 4.994432 6.159757 4.057459 2.083801 26 C 4.693867 8.700636 12.364526 6.454512 7.742463 27 C 4.962487 8.054196 10.995981 4.859257 6.820651 28 C 6.064792 9.972759 13.458236 7.381090 8.792348 29 C 6.276921 9.412162 12.207084 6.029300 7.989523 30 C 6.749112 10.296850 13.390811 7.201989 8.906649 31 C 8.172087 11.684929 14.642996 8.430264 10.160635 32 H 2.789247 2.394171 6.058287 3.295625 4.033729 33 H 3.239388 3.871458 7.397464 2.523899 2.072549 34 H 3.183856 2.296484 6.430138 3.339230 2.055263 35 H 4.385297 4.978213 6.914419 2.507560 5.179716 36 H 4.821295 3.967501 5.428277 3.088425 5.112159 37 H 3.909536 4.672820 7.043254 3.829357 5.900394 38 H 5.132288 4.527160 6.305673 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328691 3.894468 40 H 6.937052 2.573825 2.602958 5.817468 4.982539 41 H 8.298031 5.180707 2.588763 4.749503 5.410783 42 H 5.647614 2.985716 5.846966 4.863289 2.123936 43 H 2.442976 6.797397 11.061100 6.059864 6.584586 44 H 7.926601 5.987987 6.569433 4.656254 3.121360 45 H 4.423413 8.665501 12.604005 6.932143 7.926210 46 H 4.890310 7.443433 10.076167 3.965972 6.212968 47 H 6.762501 10.823002 14.448041 8.406530 9.669324 48 H 7.097243 9.893119 12.322225 6.207979 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200551 0.000000 8 N 7.024494 2.251677 0.000000 9 N 7.588682 10.913619 13.000342 0.000000 10 C 3.204406 2.955729 4.401672 10.338451 0.000000 11 C 2.479283 4.452845 5.824577 10.008103 1.553577 12 C 3.573796 2.420058 3.593955 10.422443 1.543450 13 C 4.635004 3.282237 4.147042 11.755474 1.526406 14 C 2.980248 5.376717 6.881270 10.009886 2.539114 15 C 1.294938 4.924036 6.454825 8.844519 2.525885 16 C 5.504001 4.074008 4.243759 12.872236 2.558086 17 C 5.433457 3.601769 4.519696 12.109168 2.540344 18 C 1.375662 6.061317 7.812509 6.845122 4.388419 19 C 6.825729 4.960795 4.704365 14.155471 3.846243 20 C 6.768287 4.568906 4.955886 13.453459 3.829487 21 C 6.079106 2.197296 1.320751 12.471302 3.520469 22 C 2.309125 6.451311 7.900432 7.753214 4.739069 23 C 7.344573 5.142730 5.022149 14.393497 4.310438 24 C 2.447950 6.832053 8.743971 5.378830 5.503008 25 C 6.506037 1.320352 1.352013 12.062948 4.057657 26 C 3.733925 7.965340 9.784268 4.820108 6.772936 27 C 2.819334 6.733096 8.828045 4.820967 5.587062 28 C 4.864439 8.861816 10.769353 3.501764 7.875902 29 C 4.200723 7.768322 9.905355 3.502155 6.878365 30 C 5.055084 8.777223 10.828839 2.586320 7.925832 31 C 6.447671 9.929345 12.006441 1.159471 9.245216 32 H 3.318537 4.917753 5.905710 10.904192 2.133014 33 H 3.012079 2.714606 4.196468 9.453257 2.150165 34 H 3.972575 3.295219 3.911232 11.024367 2.194048 35 H 2.725789 5.315893 7.083615 9.203203 2.808860 36 H 4.012502 5.451403 6.766095 10.956106 2.750178 37 H 3.220040 6.383770 7.831209 10.051685 3.485351 38 H 3.786859 2.023476 4.124477 9.705943 1.926969 39 H 5.190626 3.551321 4.893889 11.390028 2.707253 40 H 7.567628 5.763478 5.185402 15.006622 4.704597 41 H 7.498331 5.177005 5.595945 13.842413 4.699245 42 H 6.382283 3.221592 2.148243 13.029455 3.914993 43 H 3.348409 7.280488 8.624438 7.723954 5.746921 44 H 7.236601 2.096538 2.144005 12.309958 4.891405 45 H 4.094351 8.309016 9.962492 5.620155 7.047058 46 H 2.437114 6.042923 8.196183 5.637912 4.827646 47 H 5.827900 9.779940 11.619046 3.482953 8.843877 48 H 4.827375 7.962433 10.164593 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055430 0.000000 15 C 1.500062 2.874835 3.847593 2.481826 0.000000 16 C 3.166906 3.064928 1.389943 3.842428 4.483208 17 C 3.537179 3.649799 1.392184 3.572268 4.870703 18 C 3.659717 4.396534 5.859857 4.258644 2.213768 19 C 4.437187 4.369027 2.443129 4.853573 5.815363 20 C 4.711233 4.804660 2.431639 4.632960 6.125346 21 C 4.792985 2.523421 3.431648 5.994494 5.375222 22 C 3.902108 4.471736 6.136367 4.769363 2.429430 23 C 5.049563 5.067011 2.784050 5.158031 6.496368 24 C 4.918913 5.538053 6.991663 5.288672 3.573655 25 C 5.581910 3.463647 3.998927 6.491362 6.156189 26 C 6.147538 6.640122 8.275361 6.579032 4.716044 27 C 5.191281 5.842364 7.011909 5.292846 4.107537 28 C 7.333625 7.783443 9.376174 7.637250 5.959759 29 C 6.549447 7.112673 8.277418 6.556567 5.489251 30 C 7.510469 7.994382 9.381571 7.631554 6.287113 31 C 8.882115 9.323351 10.679012 8.929391 7.695621 32 H 1.090509 2.803559 2.630693 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167203 2.623859 34 H 2.715529 1.085537 2.893330 4.193910 3.012362 35 H 2.152612 4.158876 3.519299 1.086965 2.718533 36 H 2.163852 4.222286 2.680263 1.088701 3.432074 37 H 2.157783 4.687470 3.995152 1.088465 2.727415 38 H 3.217453 2.426806 2.678850 3.754487 3.735691 39 H 3.715926 3.897551 2.124791 3.557365 4.884523 40 H 5.154605 5.039806 3.415750 5.645319 6.465173 41 H 5.586181 5.717896 3.413973 5.322745 6.973965 42 H 4.943873 2.859311 3.756687 6.230357 5.514571 43 H 4.933717 5.328015 7.129715 5.814388 3.485412 44 H 6.436312 4.443281 4.780872 7.211966 7.010661 45 H 6.334649 6.776673 8.535264 6.906667 4.843736 46 H 4.536222 5.281601 6.177557 4.507748 3.699362 47 H 8.271500 8.665108 10.352908 8.619744 6.853692 48 H 7.009062 7.573972 8.532530 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617189 6.742947 0.000000 19 C 1.380302 2.780238 7.971573 0.000000 20 C 2.749197 1.388113 8.080575 2.420807 0.000000 21 C 3.408837 4.183386 6.832201 4.136882 4.805299 22 C 6.630148 7.218193 1.368531 7.983895 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885421 7.713642 1.466523 9.229010 9.082043 25 C 4.524887 4.138685 7.343695 5.119431 4.769641 26 C 9.089203 9.062416 2.503048 10.450099 10.429769 27 C 8.086093 7.495266 2.473957 9.374115 8.860131 28 C 10.280453 10.050631 3.768628 11.631402 11.428047 29 C 9.401581 8.657386 3.750135 10.671019 10.009263 30 C 10.425314 9.874083 4.258832 11.736605 11.242189 31 C 11.767866 11.088263 5.685660 13.063118 12.444235 32 H 2.762137 3.828117 4.305725 3.979553 4.794005 33 H 4.117597 4.453680 3.625874 5.440117 5.704314 34 H 2.948120 4.201323 4.645778 4.234730 5.203374 35 H 4.561411 3.783849 4.042496 5.577343 4.943063 36 H 3.386617 2.934395 5.317669 4.161608 3.785813 37 H 4.563274 4.567144 4.301557 5.516587 5.516054 38 H 3.950532 2.846107 4.892414 4.996622 4.154609 39 H 3.342941 1.079637 6.516710 3.859828 2.142817 40 H 2.146574 3.859063 8.636198 1.078875 3.402707 41 H 3.828666 2.159468 8.837172 3.391242 1.079588 42 H 3.350046 4.695211 7.061166 4.014575 5.210167 43 H 7.542383 8.249843 2.210084 8.887743 9.511553 44 H 5.392716 4.652198 8.082083 5.858657 5.164940 45 H 9.207332 9.450306 2.733278 10.574917 10.795524 46 H 7.330119 6.545224 2.659114 8.569869 7.894893 47 H 11.206176 11.074281 4.641329 12.567730 12.451903 48 H 9.742648 8.743309 4.614765 10.953827 10.057196 21 22 23 24 25 21 C 0.000000 22 C 6.791866 0.000000 23 C 4.761713 8.799870 0.000000 24 C 7.889551 2.532270 9.736538 0.000000 25 C 2.086653 7.655511 5.204227 8.115863 0.000000 26 C 8.910519 3.019375 11.032946 1.398951 9.210055 27 C 8.126317 3.764532 9.687876 1.398626 8.015500 28 C 9.991311 4.399001 12.128457 2.417414 10.087909 29 C 9.296308 4.943702 10.913583 2.418030 9.005935 30 C 10.170472 5.203060 12.078935 2.792512 9.998672 31 C 11.424653 6.606480 13.343499 4.219359 11.110436 32 H 4.767745 4.222084 4.827329 5.677455 5.908662 33 H 3.239189 3.779425 6.088762 4.654277 3.879716 34 H 2.642706 4.402579 5.188254 5.930595 4.126456 35 H 6.314917 4.844167 5.705675 4.822743 6.493033 36 H 5.973237 5.788577 4.299571 6.342457 6.424439 37 H 6.864145 4.693254 5.910810 5.330189 7.509998 38 H 3.744626 5.589142 5.043355 5.593861 3.222441 39 H 4.669748 7.182492 3.363348 7.317094 4.217470 40 H 4.587820 8.500861 2.156269 9.957277 5.816616 41 H 5.637096 9.353544 2.136792 9.739863 5.278676 42 H 1.077124 6.819351 4.894587 8.231736 3.143079 43 H 7.507786 1.076271 9.767096 2.938355 8.439191 44 H 3.127448 8.503146 5.729781 8.726156 1.077030 45 H 9.005092 2.721333 11.277832 2.156388 9.523286 46 H 7.544293 4.025673 8.785897 2.139168 7.330800 47 H 10.825835 5.057557 13.115268 3.397043 10.980336 48 H 9.665426 5.881906 11.063405 3.397907 9.161385 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799313 6.116872 8.060033 7.491154 8.366732 33 H 5.700752 4.999890 6.808073 6.231165 7.041245 34 H 6.923273 6.443569 8.159262 7.755428 8.531071 35 H 6.172945 4.573597 7.098114 5.754556 6.922969 36 H 7.650962 6.267267 8.691227 7.496002 8.627369 37 H 6.514686 5.462686 7.588413 6.702683 7.674072 38 H 6.891070 5.291601 7.754840 6.369186 7.531044 39 H 8.694438 6.920945 9.574778 7.990957 9.265913 40 H 11.121576 10.208016 12.351345 11.532247 12.544076 41 H 11.112940 9.385117 12.036467 10.454485 11.740929 42 H 9.187547 8.623283 10.347517 9.848573 10.652822 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823202 8.485910 10.599523 9.368229 10.394129 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358993 3.320344 0.000000 34 H 9.900656 2.562842 1.772888 0.000000 35 H 8.158426 3.051447 4.241244 4.684685 0.000000 36 H 9.896324 2.503580 4.718176 4.514443 1.770872 37 H 8.971553 2.478921 4.893478 4.822194 1.768347 38 H 8.703073 4.021760 2.542106 3.481319 3.451793 39 H 10.411914 4.275023 4.487695 4.651912 3.447644 40 H 13.897061 4.515765 6.118436 4.701824 6.460979 41 H 12.878469 5.762700 6.552190 6.205030 5.489063 42 H 11.953160 4.685802 3.631680 2.541025 6.706762 43 H 6.615915 5.155746 4.595143 5.162674 5.902281 44 H 11.418331 6.842989 4.766717 5.174416 7.102110 45 H 4.570567 6.835335 5.862853 6.895584 6.658304 46 H 4.585395 5.543559 4.556079 5.982344 3.686149 47 H 2.667186 8.938087 7.672451 8.974719 8.124929 48 H 2.667297 8.013398 6.747056 8.315333 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932997 4.791242 0.000000 39 H 3.055473 4.604987 2.384968 0.000000 40 H 4.984545 6.186012 5.968015 4.938624 0.000000 41 H 4.434150 6.199484 4.709915 2.494029 4.285751 42 H 6.207898 6.989124 4.556780 5.337861 4.230117 43 H 6.830526 5.666494 6.564170 8.234032 9.338823 44 H 7.101549 8.264565 3.739653 4.574145 6.584482 45 H 7.985975 6.764654 7.383935 9.193940 11.159269 46 H 5.410244 4.809984 4.430557 5.916666 9.453739 47 H 9.686090 8.518063 8.764787 10.624360 13.251049 48 H 7.716464 7.080937 6.490652 7.973139 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128106 0.000000 43 H 10.392406 7.465876 0.000000 44 H 5.474063 4.155701 9.290449 0.000000 45 H 11.551908 9.162555 2.247672 10.213718 0.000000 46 H 8.373024 8.100905 4.775001 7.773782 4.281633 47 H 13.082131 11.137141 4.691926 11.499627 2.448973 48 H 10.396456 10.303225 6.323591 9.415001 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646118703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7247923796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2396 753. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003184 -0.000002176 2 9 0.000000327 -0.000003457 -0.000000894 3 9 0.000000162 -0.000000157 -0.000000571 4 8 -0.000000156 0.000001390 0.000000696 5 7 -0.000000239 -0.000001652 0.000002969 6 7 0.000000351 0.000000231 -0.000001345 7 7 -0.000001516 -0.000000600 0.000003296 8 7 -0.000001409 -0.000002739 0.000004528 9 7 -0.000000385 0.000005147 0.000000458 10 6 0.000000188 -0.000000419 -0.000000156 11 6 0.000000429 -0.000000360 -0.000001821 12 6 -0.000000160 -0.000001918 0.000001401 13 6 -0.000000037 -0.000000225 -0.000000263 14 6 0.000000710 0.000000918 -0.000003220 15 6 0.000000528 -0.000001265 -0.000001722 16 6 0.000000234 -0.000001952 -0.000000302 17 6 -0.000000194 0.000001330 0.000000023 18 6 0.000000301 -0.000000490 -0.000001364 19 6 0.000000295 -0.000001841 -0.000000698 20 6 -0.000000086 0.000001402 0.000000016 21 6 -0.000000671 -0.000002786 0.000004165 22 6 0.000000667 -0.000002659 -0.000001693 23 6 0.000000102 -0.000000071 -0.000000771 24 6 0.000000282 0.000000640 -0.000000881 25 6 -0.000000502 0.000000030 0.000005907 26 6 0.000000133 -0.000000135 -0.000001063 27 6 -0.000000002 0.000002432 -0.000000491 28 6 -0.000000009 0.000001059 -0.000000522 29 6 -0.000000221 0.000003565 -0.000000162 30 6 -0.000000094 0.000002983 -0.000000288 31 6 -0.000000337 0.000004034 0.000000260 32 1 0.000000650 -0.000001879 -0.000002405 33 1 -0.000000323 -0.000001588 0.000001688 34 1 0.000000021 -0.000003343 0.000000802 35 1 0.000000493 0.000002246 -0.000002637 36 1 0.000000682 0.000001336 -0.000003250 37 1 0.000001001 0.000000742 -0.000004509 38 1 -0.000000519 0.000001430 0.000001961 39 1 -0.000000282 0.000002559 0.000000477 40 1 0.000000391 -0.000003107 -0.000001053 41 1 -0.000000183 0.000002700 0.000000223 42 1 -0.000000485 -0.000004375 0.000003176 43 1 0.000000593 -0.000003378 -0.000001699 44 1 -0.000001490 0.000000315 0.000006293 45 1 0.000000411 -0.000001478 -0.000001378 46 1 -0.000000055 0.000002948 -0.000000517 47 1 0.000000161 0.000000568 -0.000000651 48 1 -0.000000328 0.000005055 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006293 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000092 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.36D-12 DEPred=-3.62D-11 R= 3.77D-02 Trust test= 3.77D-02 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.91731217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47916 0.52084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 0.00000 -0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 -0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88622 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.13608 D81 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D82 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D83 3.13580 0.00000 0.00000 0.00000 0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D85 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 0.00000 -0.00000 0.00000 -0.00000 -3.13869 D87 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D89 -3.06196 -0.00000 -0.00003 0.00000 -0.00003 -3.06199 D90 0.07940 -0.00000 -0.00003 0.00000 -0.00003 0.07937 D91 0.08235 -0.00000 -0.00003 0.00000 -0.00003 0.08232 D92 -3.05947 -0.00000 -0.00003 0.00000 -0.00003 -3.05951 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 -0.00000 0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.504906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568441 2.601299 2 9 0 -3.556839 -0.948636 1.732519 3 9 0 -6.924165 -0.956240 -1.508446 4 8 0 -0.782461 0.317873 -1.213056 5 7 0 -2.185522 1.986129 0.811777 6 7 0 1.563812 -1.043258 0.235929 7 7 0 -1.977172 2.728117 -0.296790 8 7 0 -3.799994 3.456467 0.806329 9 7 0 8.661257 0.770456 -1.745190 10 6 0 -1.503147 -0.183673 -0.114876 11 6 0 -0.863788 -1.545501 0.272738 12 6 0 -1.377444 0.813516 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473133 -0.935634 15 6 0 0.492091 -1.363906 0.888205 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407400 -0.218014 -1.795944 18 6 0 2.656647 -0.934452 1.064373 19 6 0 -5.260752 -0.965009 0.137139 20 6 0 -4.734529 -0.403546 -2.158108 21 6 0 -3.281069 2.423669 1.445413 22 6 0 2.397083 -1.182584 2.384954 23 6 0 -5.637959 -0.774186 -1.180006 24 6 0 3.953443 -0.572926 0.482731 25 6 0 -2.970383 3.596939 -0.251948 26 6 0 5.120804 -0.537387 1.252841 27 6 0 4.031239 -0.254658 -0.876977 28 6 0 6.331906 -0.191537 0.686074 29 6 0 5.237738 0.091851 -1.455188 30 6 0 6.396816 0.125691 -0.674846 31 6 0 7.646049 0.481580 -1.265317 32 1 0 -1.518434 -1.986324 1.025282 33 1 0 -0.334420 1.113627 1.139835 34 1 0 -1.701176 0.378217 1.996738 35 1 0 -0.098825 -2.050042 -1.675084 36 1 0 -1.754762 -2.608258 -1.388277 37 1 0 -0.394638 -3.447274 -0.632352 38 1 0 -1.022495 1.255025 -1.303291 39 1 0 -2.679147 0.066386 -2.540512 40 1 0 -5.972092 -1.251220 0.896118 41 1 0 -5.068061 -0.265302 -3.175534 42 1 0 -3.649197 1.970911 2.350780 43 1 0 3.071655 -1.160820 3.223308 44 1 0 -3.091769 4.355838 -1.006488 45 1 0 5.088271 -0.786904 2.303827 46 1 0 3.129396 -0.282525 -1.469870 47 1 0 7.228768 -0.167799 1.287732 48 1 0 5.289342 0.337065 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521003 4.240004 6.279423 0.000000 5 N 4.941974 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075262 4.854512 7 N 5.853845 4.486865 6.286123 2.841858 1.350139 8 N 7.008935 4.507981 5.881378 4.799396 2.183677 9 N 9.329282 12.819188 15.682566 9.469519 11.210198 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544487 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156820 7.804549 2.977946 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249322 9.920274 4.310738 5.660406 19 C 6.519259 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585652 21 C 5.786122 3.395721 5.781108 4.212467 1.339089 22 C 1.710648 5.994129 10.104230 5.030561 5.789292 23 C 7.460996 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622825 11.064993 5.108621 6.659123 25 C 6.973051 4.994426 6.159758 4.057463 2.083800 26 C 4.693866 8.700615 12.364523 6.454507 7.742420 27 C 4.962487 8.054191 10.995992 4.859264 6.820640 28 C 6.064791 9.972738 13.458236 7.381084 8.792304 29 C 6.276922 9.412155 12.207097 6.029304 7.989506 30 C 6.749111 10.296836 13.390818 7.201987 8.906616 31 C 8.172087 11.684915 14.643004 8.430262 10.160599 32 H 2.789244 2.394175 6.058282 3.295624 4.033730 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914437 2.507559 5.179716 36 H 4.821292 3.967518 5.428290 3.088416 5.112160 37 H 3.909530 4.672828 7.043261 3.829355 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937040 2.573825 2.602957 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749503 5.410787 42 H 5.647603 2.985721 5.846987 4.863295 2.123937 43 H 2.442976 6.797382 11.061092 6.059873 6.584579 44 H 7.926608 5.987980 6.569429 4.656258 3.121360 45 H 4.423412 8.665476 12.603996 6.932135 7.926159 46 H 4.890312 7.443436 10.076184 3.965988 6.212975 47 H 6.762499 10.822977 14.448036 8.406521 9.669270 48 H 7.097244 9.893117 12.322244 6.207987 8.342737 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588683 10.913590 13.000296 0.000000 10 C 3.204401 2.955726 4.401676 10.338442 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573778 2.420059 3.593955 10.422412 1.543450 13 C 4.635002 3.282231 4.147049 11.755472 1.526407 14 C 2.980255 5.376713 6.881276 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073998 4.243761 12.872231 2.558087 17 C 5.433460 3.601765 4.519710 12.109175 2.540344 18 C 1.375662 6.061308 7.812489 6.845122 4.388415 19 C 6.825727 4.960784 4.704368 14.155469 3.846244 20 C 6.768290 4.568899 4.955900 13.453470 3.829488 21 C 6.079088 2.197296 1.320752 12.471255 3.520474 22 C 2.309125 6.451313 7.900419 7.753214 4.739068 23 C 7.344575 5.142720 5.022158 14.393503 4.310439 24 C 2.447950 6.832037 8.743942 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062911 4.057659 26 C 3.733926 7.965308 9.784216 4.820109 6.772923 27 C 2.819334 6.733095 8.828034 4.820967 5.587062 28 C 4.864440 8.861781 10.769299 3.501764 7.875889 29 C 4.200724 7.768314 9.905337 3.502154 6.878363 30 C 5.055084 8.777199 10.828799 2.586320 7.925824 31 C 6.447672 9.929318 12.006398 1.159471 9.245208 32 H 3.318538 4.917751 5.905712 10.904195 2.133013 33 H 3.012056 2.714609 4.196467 9.453218 2.150165 34 H 3.972554 3.295220 3.911232 11.024332 2.194048 35 H 2.725794 5.315890 7.083623 9.203215 2.808862 36 H 4.012506 5.451395 6.766104 10.956118 2.750177 37 H 3.220052 6.383767 7.831214 10.051710 3.485350 38 H 3.786857 2.023476 4.124482 9.705932 1.926969 39 H 5.190630 3.551320 4.893904 11.390040 2.707253 40 H 7.567625 5.763467 5.185402 15.006618 4.704598 41 H 7.498336 5.177000 5.595962 13.842429 4.699245 42 H 6.382262 3.221592 2.148243 13.029402 3.914999 43 H 3.348409 7.280493 8.624424 7.723953 5.746921 44 H 7.236592 2.096538 2.144005 12.309925 4.891406 45 H 4.094353 8.308975 9.962427 5.620155 7.047042 46 H 2.437113 6.042940 8.196194 5.637912 4.827654 47 H 5.827901 9.779896 11.618978 3.482954 8.843862 48 H 4.827374 7.962435 10.164588 3.483763 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431658 5.994501 5.375216 22 C 3.902108 4.471727 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538029 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147539 6.640085 8.275353 6.579047 4.716044 27 C 5.191282 5.842351 7.011914 5.292849 4.107537 28 C 7.333627 7.783406 9.376166 7.637266 5.959760 29 C 6.549448 7.112655 8.277422 6.556573 5.489251 30 C 7.510471 7.994353 9.381569 7.631566 6.287114 31 C 8.882117 9.323321 10.679010 8.929404 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465171 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756701 6.230367 5.514562 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334651 6.776630 8.535251 6.906686 4.843737 46 H 4.536223 5.281602 6.177570 4.507744 3.699362 47 H 8.271501 8.665065 10.352897 8.619763 6.853692 48 H 7.009063 7.573962 8.532539 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183401 6.832177 4.136890 4.805315 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885414 7.713646 1.466523 9.229006 9.082048 25 C 4.524885 4.138693 7.343682 5.119428 4.769648 26 C 9.089190 9.062414 2.503048 10.450088 10.429769 27 C 8.086094 7.495277 2.473957 9.374119 8.860144 28 C 10.280441 10.050631 3.768628 11.631393 11.428049 29 C 9.401581 8.657398 3.750135 10.671023 10.009277 30 C 10.425309 9.874089 4.258832 11.736602 11.242198 31 C 11.767860 11.088270 5.685661 13.063116 12.444246 32 H 2.762136 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625852 5.440117 5.704315 34 H 2.948121 4.201325 4.645754 4.234730 5.203377 35 H 4.561423 3.783860 4.042499 5.577359 4.943078 36 H 3.386632 2.934394 5.317673 4.161625 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350059 4.695229 7.061136 4.014591 5.210188 43 H 7.542373 8.249844 2.210084 8.887732 9.511551 44 H 5.392710 4.652203 8.082074 5.858651 5.164942 45 H 9.207314 9.450301 2.733278 10.574901 10.795519 46 H 7.330128 6.545242 2.659115 8.569880 7.894913 47 H 11.206160 11.074278 4.641329 12.567717 12.451902 48 H 9.742654 8.743326 4.614765 10.953837 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761726 8.799865 0.000000 24 C 7.889519 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204228 8.115842 0.000000 26 C 8.910466 3.019373 11.032942 1.398951 9.210013 27 C 8.126302 3.764533 9.687885 1.398626 8.015495 28 C 9.991255 4.399000 12.128454 2.417414 10.087864 29 C 9.296286 4.943702 10.913594 2.418030 9.005924 30 C 10.170431 5.203059 12.078940 2.792512 9.998641 31 C 11.424609 6.606479 13.343504 4.219360 11.110401 32 H 4.767749 4.222082 4.827324 5.677455 5.908663 33 H 3.239186 3.779420 6.088763 4.654247 3.879716 34 H 2.642706 4.402561 5.188255 5.930566 4.126456 35 H 6.314924 4.844166 5.705691 4.822750 6.493039 36 H 5.973249 5.788578 4.299583 6.342464 6.424441 37 H 6.864151 4.693257 5.910816 5.330206 7.510001 38 H 3.744631 5.589150 5.043353 5.593857 3.222445 39 H 4.669764 7.182496 3.363347 7.317102 4.217482 40 H 4.587825 8.500849 2.156269 9.957270 5.816611 41 H 5.637114 9.353545 2.136792 9.739871 5.278685 42 H 1.077124 6.819325 4.894608 8.231697 3.143079 43 H 7.507767 1.076271 9.767089 2.938355 8.439188 44 H 3.127449 8.503146 5.729777 8.726139 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523233 46 H 7.544298 4.025675 8.785913 2.139168 7.330817 47 H 10.825767 5.057555 13.115262 3.397043 10.980280 48 H 9.665415 5.881907 11.063422 3.397907 9.161386 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366734 33 H 5.700709 4.999871 6.808028 6.231141 7.041209 34 H 6.923231 6.443551 8.159219 7.755406 8.531038 35 H 6.172957 4.573599 7.098127 5.754561 6.922980 36 H 7.650975 6.267269 8.691241 7.496007 8.627380 37 H 6.514714 5.462694 7.588443 6.702696 7.674095 38 H 6.891057 5.291607 7.754826 6.369188 7.531037 39 H 8.694441 6.920961 9.574783 7.990973 9.265924 40 H 11.121563 10.208018 12.351332 11.532249 12.544071 41 H 11.112943 9.385134 12.036474 10.454504 11.740942 42 H 9.187488 8.623263 10.347455 9.848546 10.652775 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823165 8.485911 10.599482 9.368223 10.394103 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358955 3.320348 0.000000 34 H 9.900622 2.562845 1.772888 0.000000 35 H 8.158437 3.051447 4.241236 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514447 1.770872 37 H 8.971577 2.478920 4.893475 4.822192 1.768347 38 H 8.703063 4.021760 2.542106 3.481320 3.451792 39 H 10.411925 4.275016 4.487696 4.651914 3.447651 40 H 13.897056 4.515765 6.118435 4.701824 6.460995 41 H 12.878485 5.762693 6.552192 6.205032 5.489076 42 H 11.953110 4.685808 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595140 5.162657 5.902279 44 H 11.418301 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835337 5.862804 6.895535 6.658320 46 H 4.585395 5.543559 4.556076 5.982339 3.686143 47 H 2.667186 8.938090 7.672401 8.974671 8.124945 48 H 2.667297 8.013399 6.747039 8.315318 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604983 2.384969 0.000000 40 H 4.984565 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207916 6.989131 4.556785 5.337879 4.230131 43 H 6.830526 5.666495 6.564180 8.234038 9.338808 44 H 7.101548 8.264566 3.739656 4.574155 6.584473 45 H 7.985991 6.764688 7.383917 9.193939 11.159250 46 H 5.410239 4.809979 4.430577 5.916688 9.453749 47 H 9.686107 8.518098 8.764768 10.624363 13.251033 48 H 7.716465 7.080943 6.490660 7.973160 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128129 0.000000 43 H 10.392406 7.465848 0.000000 44 H 5.474069 4.155702 9.290451 0.000000 45 H 11.551907 9.162482 2.247665 10.213669 0.000000 46 H 8.373046 8.100905 4.775003 7.773804 4.281633 47 H 13.082135 11.137067 4.691922 11.499574 2.448973 48 H 10.396480 10.303210 6.323592 9.415007 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650650389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252455529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2439 940. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003308 -0.000002035 2 9 0.000000416 -0.000003474 -0.000000839 3 9 0.000000163 -0.000000138 -0.000000611 4 8 -0.000000218 0.000001373 0.000000621 5 7 -0.000000607 -0.000001855 0.000003031 6 7 0.000000335 0.000000168 -0.000001435 7 7 -0.000000817 -0.000000198 0.000004105 8 7 -0.000000963 -0.000002219 0.000005155 9 7 -0.000000405 0.000005090 0.000000485 10 6 0.000000016 -0.000000340 0.000000042 11 6 0.000000449 -0.000000633 -0.000001912 12 6 -0.000000227 -0.000001839 0.000001344 13 6 0.000000059 -0.000000292 -0.000000141 14 6 0.000000675 0.000001024 -0.000003153 15 6 0.000000453 -0.000001041 -0.000001745 16 6 0.000000195 -0.000001844 -0.000000678 17 6 -0.000000089 0.000001359 0.000000124 18 6 0.000000325 -0.000000632 -0.000001318 19 6 0.000000301 -0.000001841 -0.000000778 20 6 -0.000000097 0.000001425 -0.000000040 21 6 -0.000000660 -0.000003025 0.000003600 22 6 0.000000510 -0.000002472 -0.000001645 23 6 0.000000114 -0.000000196 -0.000000405 24 6 0.000000167 0.000000583 -0.000000983 25 6 -0.000001376 -0.000000637 0.000005182 26 6 0.000000293 -0.000000083 -0.000000998 27 6 -0.000000008 0.000002468 -0.000000556 28 6 0.000000121 0.000001077 -0.000000699 29 6 -0.000000135 0.000003627 -0.000000130 30 6 -0.000000113 0.000002926 -0.000000175 31 6 -0.000000363 0.000004094 0.000000222 32 1 0.000000685 -0.000001873 -0.000002439 33 1 -0.000000289 -0.000001657 0.000001675 34 1 0.000000016 -0.000003238 0.000000760 35 1 0.000000484 0.000002234 -0.000002638 36 1 0.000000682 0.000001324 -0.000003262 37 1 0.000001007 0.000000726 -0.000004507 38 1 -0.000000529 0.000001454 0.000001912 39 1 -0.000000249 0.000002598 0.000000428 40 1 0.000000444 -0.000003097 -0.000001099 41 1 -0.000000200 0.000002706 0.000000161 42 1 -0.000000462 -0.000004340 0.000003089 43 1 0.000000588 -0.000003403 -0.000001683 44 1 -0.000001475 0.000000392 0.000006278 45 1 0.000000395 -0.000001534 -0.000001316 46 1 -0.000000061 0.000002978 -0.000000495 47 1 0.000000098 0.000000520 -0.000000675 48 1 -0.000000340 0.000005061 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 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= -5.37D-11 DEPred=-3.50D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.66910663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.130637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568436 2.601303 2 9 0 -3.556840 -0.948636 1.732519 3 9 0 -6.924163 -0.956244 -1.508451 4 8 0 -0.782460 0.317874 -1.213053 5 7 0 -2.185524 1.986131 0.811777 6 7 0 1.563813 -1.043257 0.235932 7 7 0 -1.977171 2.728119 -0.296789 8 7 0 -3.799999 3.456467 0.806324 9 7 0 8.661255 0.770452 -1.745195 10 6 0 -1.503147 -0.183672 -0.114873 11 6 0 -0.863788 -1.545500 0.272742 12 6 0 -1.377447 0.813518 1.056472 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773881 -2.473133 -0.935629 15 6 0 0.492092 -1.363903 0.888208 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407398 -0.218015 -1.795945 18 6 0 2.656648 -0.934450 1.064375 19 6 0 -5.260751 -0.965011 0.137136 20 6 0 -4.734527 -0.403548 -2.158110 21 6 0 -3.281074 2.423668 1.445409 22 6 0 2.397084 -1.182580 2.384956 23 6 0 -5.637957 -0.774189 -1.180009 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970385 3.596939 -0.251951 26 6 0 5.120807 -0.537399 1.252837 27 6 0 4.031236 -0.254647 -0.876975 28 6 0 6.331909 -0.191550 0.686069 29 6 0 5.237735 0.091862 -1.455186 30 6 0 6.396816 0.125689 -0.674848 31 6 0 7.646048 0.481577 -1.265321 32 1 0 -1.518434 -1.986322 1.025287 33 1 0 -0.334422 1.113630 1.139839 34 1 0 -1.701180 0.378219 1.996739 35 1 0 -0.098825 -2.050042 -1.675080 36 1 0 -1.754761 -2.608259 -1.388272 37 1 0 -0.394636 -3.447273 -0.632346 38 1 0 -1.022493 1.255026 -1.303288 39 1 0 -2.679144 0.066385 -2.540512 40 1 0 -5.972093 -1.251223 0.896115 41 1 0 -5.068057 -0.265304 -3.175536 42 1 0 -3.649204 1.970910 2.350775 43 1 0 3.071656 -1.160814 3.223310 44 1 0 -3.091769 4.355838 -1.006492 45 1 0 5.088277 -0.786926 2.303822 46 1 0 3.129391 -0.282504 -1.469865 47 1 0 7.228773 -0.167822 1.287724 48 1 0 5.289336 0.337085 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941975 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335711 8.665804 3.075260 4.854514 7 N 5.853844 4.486867 6.286126 2.841858 1.350139 8 N 7.008937 4.507981 5.881377 4.799395 2.183677 9 N 9.329282 12.819190 15.682563 9.469517 11.210201 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544487 2.883051 6.362150 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145837 6.360428 2.804774 4.993115 15 C 1.743645 4.156821 7.804549 2.977945 4.289312 16 C 5.209070 1.352301 3.580335 3.719599 3.281988 17 C 6.196669 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249324 9.920274 4.310737 5.660409 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585652 21 C 5.786124 3.395720 5.781106 4.212466 1.339089 22 C 1.710648 5.994132 10.104231 5.030559 5.789293 23 C 7.460998 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622827 11.064992 5.108619 6.659127 25 C 6.973051 4.994427 6.159758 4.057462 2.083801 26 C 4.693866 8.700620 12.364524 6.454508 7.742430 27 C 4.962487 8.054190 10.995988 4.859259 6.820635 28 C 6.064791 9.972743 13.458236 7.381085 8.792312 29 C 6.276921 9.412154 12.207092 6.029299 7.989502 30 C 6.749111 10.296837 13.390815 7.201985 8.906618 31 C 8.172087 11.684916 14.643001 8.430260 10.160602 32 H 2.789244 2.394174 6.058283 3.295624 4.033730 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183853 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978222 6.914433 2.507559 5.179716 36 H 4.821293 3.967515 5.428288 3.088418 5.112160 37 H 3.909530 4.672827 7.043259 3.829355 5.900394 38 H 5.132297 4.527159 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937043 2.573825 2.602957 5.817469 4.982536 41 H 8.298029 5.180707 2.588764 4.749504 5.410787 42 H 5.647606 2.985720 5.846983 4.863293 2.123937 43 H 2.442976 6.797385 11.061094 6.059871 6.584580 44 H 7.926608 5.987981 6.569430 4.656257 3.121360 45 H 4.423412 8.665483 12.603999 6.932138 7.926173 46 H 4.890311 7.443432 10.076178 3.965978 6.212964 47 H 6.762500 10.822983 14.448038 8.406523 9.669283 48 H 7.097244 9.893115 12.322237 6.207980 8.342729 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588682 10.913591 13.000299 0.000000 10 C 3.204402 2.955727 4.401675 10.338442 0.000000 11 C 2.479284 4.452843 5.824578 10.008104 1.553577 12 C 3.573780 2.420059 3.593955 10.422415 1.543450 13 C 4.635002 3.282233 4.147048 11.755471 1.526406 14 C 2.980254 5.376714 6.881275 10.009897 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.074001 4.243761 12.872230 2.558087 17 C 5.433459 3.601767 4.519707 12.109171 2.540345 18 C 1.375662 6.061308 7.812491 6.845122 4.388415 19 C 6.825727 4.960787 4.704368 14.155468 3.846244 20 C 6.768289 4.568902 4.955898 13.453466 3.829488 21 C 6.079090 2.197296 1.320752 12.471260 3.520473 22 C 2.309125 6.451312 7.900422 7.753214 4.739068 23 C 7.344574 5.142723 5.022157 14.393500 4.310439 24 C 2.447950 6.832038 8.743945 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062913 4.057659 26 C 3.733926 7.965315 9.784228 4.820108 6.772926 27 C 2.819334 6.733087 8.828029 4.820966 5.587059 28 C 4.864439 8.861788 10.769310 3.501764 7.875892 29 C 4.200723 7.768308 9.905333 3.502154 6.878360 30 C 5.055084 8.777199 10.828803 2.586319 7.925824 31 C 6.447672 9.929318 12.006401 1.159471 9.245207 32 H 3.318538 4.917752 5.905712 10.904194 2.133013 33 H 3.012059 2.714608 4.196467 9.453222 2.150165 34 H 3.972557 3.295220 3.911232 11.024336 2.194048 35 H 2.725793 5.315891 7.083621 9.203212 2.808861 36 H 4.012505 5.451397 6.766103 10.956116 2.750177 37 H 3.220050 6.383768 7.831213 10.051707 3.485350 38 H 3.786856 2.023476 4.124481 9.705930 1.926969 39 H 5.190629 3.551322 4.893902 11.390035 2.707253 40 H 7.567626 5.763469 5.185402 15.006617 4.704597 41 H 7.498335 5.177002 5.595960 13.842424 4.699245 42 H 6.382265 3.221592 2.148243 13.029408 3.914998 43 H 3.348409 7.280491 8.624427 7.723953 5.746921 44 H 7.236593 2.096538 2.144005 12.309925 4.891406 45 H 4.094352 8.308987 9.962445 5.620155 7.047047 46 H 2.437113 6.042925 8.196181 5.637911 4.827647 47 H 5.827901 9.779906 11.618994 3.482953 8.843866 48 H 4.827375 7.962423 10.164577 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483206 17 C 3.537178 3.649801 1.392184 3.572269 4.870704 18 C 3.659717 4.396518 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853582 5.815361 20 C 4.711232 4.804662 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375217 22 C 3.902108 4.471729 6.136365 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158039 6.496367 24 C 4.918914 5.538032 6.991660 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640093 8.275355 6.579043 4.716044 27 C 5.191282 5.842349 7.011910 5.292851 4.107537 28 C 7.333626 7.783413 9.376168 7.637262 5.959760 29 C 6.549448 7.112654 8.277419 6.556574 5.489251 30 C 7.510470 7.994356 9.381568 7.631564 6.287114 31 C 8.882116 9.323324 10.679009 8.929402 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623855 34 H 2.715527 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754484 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039806 3.415750 5.645330 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756698 6.230365 5.514564 43 H 4.933716 5.328010 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776642 8.535255 6.906680 4.843736 46 H 4.536222 5.281594 6.177563 4.507748 3.699362 47 H 8.271501 8.665075 10.352900 8.619758 6.853692 48 H 7.009063 7.573957 8.532534 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183399 6.832181 4.136889 4.805312 22 C 6.630141 7.218194 1.368531 7.983888 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713644 1.466523 9.229006 9.082046 25 C 4.524885 4.138692 7.343684 5.119429 4.769647 26 C 9.089193 9.062415 2.503048 10.450091 10.429769 27 C 8.086092 7.495273 2.473957 9.374117 8.860139 28 C 10.280443 10.050631 3.768628 11.631394 11.428048 29 C 9.401579 8.657393 3.750135 10.671020 10.009272 30 C 10.425309 9.874087 4.258832 11.736601 11.242194 31 C 11.767859 11.088267 5.685660 13.063115 12.444242 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625855 5.440117 5.704315 34 H 2.948121 4.201324 4.645758 4.234731 5.203376 35 H 4.561421 3.783858 4.042498 5.577356 4.943075 36 H 3.386629 2.934394 5.317672 4.161622 3.785816 37 H 4.563280 4.567144 4.301567 5.516593 5.516055 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350056 4.695226 7.061141 4.014588 5.210184 43 H 7.542376 8.249844 2.210084 8.887734 9.511552 44 H 5.392711 4.652202 8.082074 5.858652 5.164942 45 H 9.207319 9.450303 2.733278 10.574905 10.795521 46 H 7.330123 6.545235 2.659114 8.569875 7.894906 47 H 11.206164 11.074279 4.641329 12.567720 12.451902 48 H 9.742650 8.743319 4.614765 10.953832 10.057209 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761724 8.799866 0.000000 24 C 7.889523 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204228 8.115844 0.000000 26 C 8.910478 3.019374 11.032943 1.398951 9.210023 27 C 8.126298 3.764532 9.687882 1.398626 8.015488 28 C 9.991267 4.399000 12.128455 2.417414 10.087873 29 C 9.296283 4.943702 10.913590 2.418030 9.005918 30 C 10.170435 5.203059 12.078937 2.792512 9.998643 31 C 11.424613 6.606479 13.343501 4.219359 11.110403 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779421 6.088763 4.654251 3.879716 34 H 2.642706 4.402564 5.188255 5.930570 4.126456 35 H 6.314923 4.844166 5.705688 4.822749 6.493038 36 H 5.973247 5.788577 4.299581 6.342463 6.424441 37 H 6.864150 4.693256 5.910815 5.330204 7.510000 38 H 3.744630 5.589148 5.043354 5.593856 3.222444 39 H 4.669761 7.182496 3.363348 7.317099 4.217480 40 H 4.587824 8.500852 2.156269 9.957271 5.816612 41 H 5.637111 9.353545 2.136792 9.739868 5.278684 42 H 1.077124 6.819330 4.894604 8.231703 3.143079 43 H 7.507771 1.076271 9.767091 2.938355 8.439189 44 H 3.127449 8.503146 5.729778 8.726140 1.077030 45 H 9.005044 2.721331 11.277825 2.156389 9.523249 46 H 7.544287 4.025674 8.785907 2.139168 7.330802 47 H 10.825783 5.057556 13.115263 3.397043 10.980293 48 H 9.665408 5.881906 11.063415 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700719 4.999869 6.808037 6.231139 7.041213 34 H 6.923240 6.443550 8.159228 7.755406 8.531042 35 H 6.172954 4.573600 7.098124 5.754562 6.922978 36 H 7.650971 6.267270 8.691237 7.496007 8.627378 37 H 6.514707 5.462696 7.588436 6.702697 7.674092 38 H 6.891060 5.291600 7.754828 6.369182 7.531035 39 H 8.694441 6.920955 9.574781 7.990967 9.265920 40 H 11.121566 10.208016 12.351335 11.532247 12.544071 41 H 11.112943 9.385128 12.036472 10.454498 11.740938 42 H 9.187501 8.623261 10.347468 9.848545 10.652781 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823173 8.485902 10.599490 9.368214 10.394103 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358959 3.320347 0.000000 34 H 9.900626 2.562845 1.772888 0.000000 35 H 8.158435 3.051447 4.241237 4.684683 0.000000 36 H 9.896333 2.503582 4.718173 4.514446 1.770872 37 H 8.971573 2.478920 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542106 3.481320 3.451792 39 H 10.411921 4.275017 4.487696 4.651914 3.447649 40 H 13.897056 4.515765 6.118436 4.701825 6.460992 41 H 12.878479 5.762694 6.552192 6.205032 5.489073 42 H 11.953116 4.685807 3.631676 2.541024 6.706769 43 H 6.615914 5.155744 4.595141 5.162660 5.902279 44 H 11.418301 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835337 5.862818 6.895548 6.658314 46 H 4.585395 5.543560 4.556067 5.982333 3.686148 47 H 2.667186 8.938089 7.672412 8.974682 8.124940 48 H 2.667297 8.013399 6.747034 8.315315 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791240 0.000000 39 H 3.055464 4.604983 2.384970 0.000000 40 H 4.984562 6.186021 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207912 6.989130 4.556784 5.337876 4.230129 43 H 6.830526 5.666495 6.564178 8.234037 9.338812 44 H 7.101548 8.264566 3.739655 4.574153 6.584475 45 H 7.985986 6.764678 7.383923 9.193940 11.159255 46 H 5.410243 4.809986 4.430563 5.916679 9.453744 47 H 9.686102 8.518089 8.764773 10.624362 13.251036 48 H 7.716467 7.080948 6.490650 7.973152 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392406 7.465854 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551908 9.162502 2.247667 10.213684 0.000000 46 H 8.373039 8.100896 4.775002 7.773787 4.281633 47 H 13.082134 11.137084 4.691923 11.499587 2.448973 48 H 10.396472 10.303204 6.323592 9.414993 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650417927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252223057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2290 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2404 755. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003271 -0.000002078 2 9 0.000000397 -0.000003473 -0.000000865 3 9 0.000000152 -0.000000140 -0.000000605 4 8 -0.000000239 0.000001394 0.000000621 5 7 -0.000000535 -0.000001747 0.000002971 6 7 0.000000310 0.000000191 -0.000001397 7 7 -0.000001036 -0.000000338 0.000003840 8 7 -0.000001138 -0.000002365 0.000004997 9 7 -0.000000366 0.000005116 0.000000471 10 6 0.000000060 -0.000000340 -0.000000011 11 6 0.000000469 -0.000000600 -0.000001870 12 6 -0.000000202 -0.000001867 0.000001355 13 6 0.000000052 -0.000000266 -0.000000190 14 6 0.000000678 0.000001000 -0.000003166 15 6 0.000000475 -0.000001098 -0.000001743 16 6 0.000000247 -0.000001852 -0.000000553 17 6 -0.000000113 0.000001352 0.000000103 18 6 0.000000343 -0.000000588 -0.000001334 19 6 0.000000285 -0.000001845 -0.000000742 20 6 -0.000000071 0.000001427 -0.000000031 21 6 -0.000000663 -0.000002965 0.000003776 22 6 0.000000547 -0.000002524 -0.000001660 23 6 0.000000113 -0.000000166 -0.000000523 24 6 0.000000196 0.000000592 -0.000000946 25 6 -0.000001042 -0.000000479 0.000005413 26 6 0.000000257 -0.000000085 -0.000000998 27 6 -0.000000003 0.000002452 -0.000000562 28 6 0.000000079 0.000001093 -0.000000700 29 6 -0.000000102 0.000003605 -0.000000112 30 6 -0.000000055 0.000002953 -0.000000240 31 6 -0.000000472 0.000004050 0.000000271 32 1 0.000000677 -0.000001877 -0.000002435 33 1 -0.000000297 -0.000001649 0.000001676 34 1 0.000000006 -0.000003264 0.000000784 35 1 0.000000483 0.000002237 -0.000002637 36 1 0.000000681 0.000001326 -0.000003261 37 1 0.000001003 0.000000731 -0.000004507 38 1 -0.000000534 0.000001437 0.000001925 39 1 -0.000000256 0.000002590 0.000000443 40 1 0.000000426 -0.000003101 -0.000001079 41 1 -0.000000195 0.000002702 0.000000185 42 1 -0.000000472 -0.000004344 0.000003120 43 1 0.000000597 -0.000003404 -0.000001682 44 1 -0.000001482 0.000000370 0.000006285 45 1 0.000000391 -0.000001510 -0.000001332 46 1 -0.000000065 0.000002956 -0.000000500 47 1 0.000000106 0.000000543 -0.000000657 48 1 -0.000000347 0.000005042 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000030 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= 3.14D-11 DEPred=-1.13D-12 R=-2.78D+01 Trust test=-2.78D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.01730674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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=-8.487434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568460 2.601290 2 9 0 -3.556835 -0.948633 1.732521 3 9 0 -6.924173 -0.956226 -1.508433 4 8 0 -0.782463 0.317866 -1.213065 5 7 0 -2.185512 1.986126 0.811774 6 7 0 1.563810 -1.043262 0.235924 7 7 0 -1.977168 2.728112 -0.296795 8 7 0 -3.799977 3.456473 0.806339 9 7 0 8.661254 0.770475 -1.745177 10 6 0 -1.503147 -0.183678 -0.114882 11 6 0 -0.863790 -1.545508 0.272729 12 6 0 -1.377437 0.813511 1.056464 13 6 0 -2.968399 -0.395093 -0.486710 14 6 0 -0.773885 -2.473138 -0.935644 15 6 0 0.492089 -1.363916 0.888197 16 6 0 -3.929420 -0.769890 0.444907 17 6 0 -3.407405 -0.218015 -1.795944 18 6 0 2.656644 -0.934458 1.064370 19 6 0 -5.260753 -0.965001 0.137146 20 6 0 -4.734537 -0.403542 -2.158103 21 6 0 -3.281051 2.423672 1.445420 22 6 0 2.397079 -1.182599 2.384949 23 6 0 -5.637965 -0.774178 -1.179997 24 6 0 3.953440 -0.572927 0.482731 25 6 0 -2.970374 3.596939 -0.251945 26 6 0 5.120795 -0.537361 1.252849 27 6 0 4.031242 -0.254679 -0.876982 28 6 0 6.331897 -0.191506 0.686086 29 6 0 5.237742 0.091835 -1.455188 30 6 0 6.396814 0.125700 -0.674839 31 6 0 7.646047 0.481595 -1.265306 32 1 0 -1.518437 -1.986331 1.025273 33 1 0 -0.334411 1.113619 1.139825 34 1 0 -1.701166 0.378212 1.996732 35 1 0 -0.098826 -2.050048 -1.675092 36 1 0 -1.754765 -2.608258 -1.388289 37 1 0 -0.394645 -3.447281 -0.632363 38 1 0 -1.022496 1.255018 -1.303299 39 1 0 -2.679155 0.066381 -2.540515 40 1 0 -5.972092 -1.251208 0.896129 41 1 0 -5.068072 -0.265298 -3.175528 42 1 0 -3.649173 1.970917 2.350791 43 1 0 3.071650 -1.160840 3.223303 44 1 0 -3.091762 4.355838 -1.006486 45 1 0 5.088257 -0.786861 2.303840 46 1 0 3.129405 -0.282565 -1.469881 47 1 0 7.228754 -0.167748 1.287750 48 1 0 5.289351 0.337033 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722100 4.673628 0.000000 4 O 4.521008 4.240004 6.279423 0.000000 5 N 4.941975 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335706 8.665807 3.075262 4.854504 7 N 5.853849 4.486861 6.286117 2.841857 1.350139 8 N 7.008934 4.507980 5.881384 4.799399 2.183677 9 N 9.329282 12.819181 15.682572 9.469519 11.210180 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544488 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145845 6.360436 2.804771 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289309 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249315 9.920274 4.310740 5.660397 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127034 4.585653 21 C 5.786119 3.395721 5.781115 4.212470 1.339089 22 C 1.710648 5.994121 10.104227 5.030565 5.789286 23 C 7.460992 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622818 11.064995 5.108622 6.659110 25 C 6.973053 4.994423 6.159757 4.057465 2.083800 26 C 4.693866 8.700603 12.364521 6.454503 7.742393 27 C 4.962488 8.054190 10.996000 4.859271 6.820640 28 C 6.064790 9.972727 13.458235 7.381081 8.792277 29 C 6.276922 9.412154 12.207106 6.029310 7.989502 30 C 6.749111 10.296829 13.390822 7.201988 8.906599 31 C 8.172086 11.684908 14.643009 8.430262 10.160581 32 H 2.789242 2.394177 6.058280 3.295624 4.033731 33 H 3.239403 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978229 6.914447 2.507558 5.179717 36 H 4.821291 3.967527 5.428298 3.088410 5.112161 37 H 3.909528 4.672832 7.043265 3.829354 5.900394 38 H 5.132304 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894476 40 H 6.937034 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410789 42 H 5.647597 2.985725 5.846999 4.863298 2.123937 43 H 2.442975 6.797373 11.061088 6.059878 6.584574 44 H 7.926612 5.987976 6.569425 4.656259 3.121360 45 H 4.423411 8.665459 12.603990 6.932128 7.926123 46 H 4.890313 7.443441 10.076196 3.966003 6.212990 47 H 6.762498 10.822962 14.448033 8.406515 9.669236 48 H 7.097245 9.893119 12.322257 6.207997 8.342742 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588683 10.913577 13.000272 0.000000 10 C 3.204399 2.955724 4.401678 10.338438 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573769 2.420059 3.593955 10.422396 1.543450 13 C 4.635002 3.282227 4.147054 11.755472 1.526407 14 C 2.980258 5.376710 6.881280 10.009906 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503997 4.073994 4.243763 12.872228 2.558087 17 C 5.433462 3.601762 4.519718 12.109180 2.540344 18 C 1.375662 6.061303 7.812478 6.845122 4.388412 19 C 6.825727 4.960778 4.704372 14.155469 3.846244 20 C 6.768293 4.568895 4.955909 13.453477 3.829488 21 C 6.079078 2.197296 1.320752 12.471231 3.520477 22 C 2.309125 6.451313 7.900411 7.753213 4.739067 23 C 7.344576 5.142715 5.022165 14.393507 4.310439 24 C 2.447950 6.832029 8.743927 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062893 4.057660 26 C 3.733927 7.965286 9.784184 4.820108 6.772915 27 C 2.819334 6.733101 8.828035 4.820966 5.587065 28 C 4.864441 8.861759 10.769265 3.501764 7.875882 29 C 4.200724 7.768317 9.905334 3.502154 6.878365 30 C 5.055085 8.777188 10.828780 2.586319 7.925821 31 C 6.447672 9.929305 12.006376 1.159471 9.245204 32 H 3.318539 4.917750 5.905715 10.904196 2.133013 33 H 3.012045 2.714611 4.196466 9.453199 2.150165 34 H 3.972544 3.295220 3.911231 11.024314 2.194048 35 H 2.725796 5.315889 7.083628 9.203221 2.808863 36 H 4.012508 5.451391 6.766110 10.956124 2.750176 37 H 3.220059 6.383765 7.831217 10.051723 3.485350 38 H 3.786857 2.023475 4.124485 9.705929 1.926968 39 H 5.190633 3.551319 4.893914 11.390047 2.707253 40 H 7.567625 5.763460 5.185403 15.006616 4.704598 41 H 7.498339 5.176996 5.595972 13.842439 4.699245 42 H 6.382251 3.221592 2.148243 13.029375 3.915003 43 H 3.348409 7.280495 8.624416 7.723952 5.746920 44 H 7.236588 2.096538 2.144005 12.309909 4.891406 45 H 4.094355 8.308944 9.962383 5.620154 7.047031 46 H 2.437112 6.042961 8.196213 5.637911 4.827663 47 H 5.827903 9.779866 11.618934 3.482954 8.843852 48 H 4.827374 7.962447 10.164596 3.483762 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483204 17 C 3.537177 3.649801 1.392184 3.572272 4.870704 18 C 3.659718 4.396506 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815360 20 C 4.711232 4.804662 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431664 5.994506 5.375212 22 C 3.902108 4.471722 6.136362 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496367 24 C 4.918915 5.538016 6.991659 5.288686 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147541 6.640063 8.275347 6.579057 4.716045 27 C 5.191283 5.842349 7.011919 5.292849 4.107538 28 C 7.333628 7.783384 9.376161 7.637276 5.959760 29 C 6.549449 7.112651 8.277427 6.556575 5.489252 30 C 7.510472 7.994339 9.381568 7.631573 6.287114 31 C 8.882118 9.323306 10.679010 8.929411 7.695622 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715526 1.085537 2.893331 4.193910 3.012346 35 H 2.152612 4.158872 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897554 2.124791 3.557362 4.884527 40 H 5.154609 5.039805 3.415750 5.645340 6.465169 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756710 6.230374 5.514558 43 H 4.933716 5.328004 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776602 8.535242 6.906699 4.843738 46 H 4.536223 5.281611 6.177580 4.507737 3.699362 47 H 8.271503 8.665038 10.352890 8.619776 6.853693 48 H 7.009064 7.573963 8.532547 6.864853 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408848 4.183410 6.832164 4.136895 4.805324 22 C 6.630134 7.218194 1.368531 7.983881 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713648 1.466523 9.229004 9.082051 25 C 4.524883 4.138696 7.343676 5.119426 4.769650 26 C 9.089182 9.062413 2.503048 10.450082 10.429769 27 C 8.086097 7.495286 2.473957 9.374123 8.860153 28 C 10.280433 10.050631 3.768628 11.631387 11.428050 29 C 9.401584 8.657407 3.750136 10.671028 10.009287 30 C 10.425306 9.874094 4.258832 11.736601 11.242203 31 C 11.767857 11.088275 5.685660 13.063116 12.444252 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117597 4.453682 3.625841 5.440117 5.704315 34 H 2.948120 4.201325 4.645741 4.234730 5.203377 35 H 4.561431 3.783867 4.042500 5.577367 4.943086 36 H 3.386640 2.934393 5.317675 4.161635 3.785819 37 H 4.563285 4.567144 4.301575 5.516599 5.516057 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350068 4.695241 7.061120 4.014602 5.210201 43 H 7.542368 8.249844 2.210084 8.887726 9.511551 44 H 5.392707 4.652204 8.082069 5.858646 5.164942 45 H 9.207302 9.450296 2.733279 10.574890 10.795515 46 H 7.330136 6.545255 2.659115 8.569889 7.894926 47 H 11.206150 11.074276 4.641329 12.567708 12.451901 48 H 9.742660 8.743338 4.614766 10.953845 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791838 0.000000 23 C 4.761733 8.799862 0.000000 24 C 7.889502 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204228 8.115832 0.000000 26 C 8.910433 3.019372 11.032939 1.398951 9.209987 27 C 8.126300 3.764534 9.687892 1.398626 8.015501 28 C 9.991222 4.398999 12.128452 2.417414 10.087837 29 C 9.296280 4.943703 10.913602 2.418030 9.005926 30 C 10.170410 5.203059 12.078943 2.792512 9.998627 31 C 11.424586 6.606479 13.343508 4.219359 11.110385 32 H 4.767752 4.222081 4.827322 5.677456 5.908664 33 H 3.239185 3.779416 6.088763 4.654232 3.879717 34 H 2.642705 4.402551 5.188256 5.930551 4.126456 35 H 6.314929 4.844166 5.705701 4.822754 6.493042 36 H 5.973255 5.788578 4.299590 6.342468 6.424442 37 H 6.864154 4.693259 5.910819 5.330215 7.510002 38 H 3.744633 5.589154 5.043351 5.593856 3.222447 39 H 4.669772 7.182499 3.363347 7.317106 4.217487 40 H 4.587828 8.500843 2.156269 9.957267 5.816607 41 H 5.637124 9.353546 2.136792 9.739876 5.278688 42 H 1.077124 6.819310 4.894620 8.231677 3.143079 43 H 7.507757 1.076271 9.767086 2.938355 8.439186 44 H 3.127449 8.503145 5.729774 8.726131 1.077030 45 H 9.004983 2.721328 11.277815 2.156389 9.523196 46 H 7.544312 4.025677 8.785925 2.139168 7.330840 47 H 10.825725 5.057553 13.115258 3.397043 10.980243 48 H 9.665419 5.881907 11.063433 3.397907 9.161399 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060036 7.491156 8.366735 33 H 5.700683 4.999867 6.808002 6.231133 7.041191 34 H 6.923207 6.443546 8.159195 7.755399 8.531021 35 H 6.172966 4.573598 7.098136 5.754562 6.922985 36 H 7.650984 6.267268 8.691249 7.496007 8.627385 37 H 6.514733 5.462694 7.588461 6.702699 7.674107 38 H 6.891048 5.291616 7.754817 6.369195 7.531034 39 H 8.694442 6.920971 9.574785 7.990984 9.265930 40 H 11.121555 10.208021 12.351325 11.532252 12.544068 41 H 11.112945 9.385145 12.036478 10.454516 11.740951 42 H 9.187452 8.623257 10.347419 9.848537 10.652751 43 H 2.910397 4.307468 4.243381 5.305604 5.282746 44 H 9.823140 8.485919 10.599457 9.368227 10.394090 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358936 3.320351 0.000000 34 H 9.900604 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503583 4.718170 4.514449 1.770872 37 H 8.971589 2.478919 4.893474 4.822192 1.768347 38 H 8.703060 4.021760 2.542108 3.481320 3.451791 39 H 10.411932 4.275013 4.487697 4.651915 3.447655 40 H 13.897054 4.515765 6.118435 4.701824 6.461004 41 H 12.878494 5.762689 6.552192 6.205033 5.489084 42 H 11.953084 4.685813 3.631673 2.541023 6.706777 43 H 6.615913 5.155742 4.595138 5.162648 5.902279 44 H 11.418287 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835340 5.862771 6.895504 6.658331 46 H 4.585395 5.543559 4.556085 5.982344 3.686134 47 H 2.667186 8.938092 7.672369 8.974642 8.124956 48 H 2.667297 8.013399 6.747038 8.315316 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055457 4.604981 2.384969 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207926 6.989137 4.556788 5.337889 4.230140 43 H 6.830526 5.666497 6.564186 8.234041 9.338800 44 H 7.101547 8.264567 3.739658 4.574158 6.584467 45 H 7.986004 6.764713 7.383903 9.193937 11.159238 46 H 5.410233 4.809968 4.430597 5.916704 9.453757 47 H 9.686118 8.518121 8.764755 10.624363 13.251022 48 H 7.716463 7.080941 6.490672 7.973175 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392407 7.465832 0.000000 44 H 5.474070 4.155702 9.290452 0.000000 45 H 11.551905 9.162435 2.247660 10.213633 0.000000 46 H 8.373061 8.100915 4.775006 7.773829 4.281633 47 H 13.082136 11.137021 4.691919 11.499539 2.448972 48 H 10.396497 10.303210 6.323593 9.415024 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652553717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254358898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2415 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003339 -0.000002010 2 9 0.000000422 -0.000003478 -0.000000889 3 9 0.000000129 -0.000000145 -0.000000631 4 8 -0.000000235 0.000001420 0.000000626 5 7 -0.000000722 -0.000001773 0.000002963 6 7 0.000000285 0.000000126 -0.000001396 7 7 -0.000000775 -0.000000007 0.000004176 8 7 -0.000000990 -0.000002185 0.000005348 9 7 -0.000000458 0.000005049 0.000000525 10 6 -0.000000057 -0.000000264 0.000000013 11 6 0.000000546 -0.000000787 -0.000001913 12 6 -0.000000185 -0.000001911 0.000001344 13 6 0.000000072 -0.000000292 -0.000000162 14 6 0.000000658 0.000001070 -0.000003132 15 6 0.000000446 -0.000000962 -0.000001769 16 6 0.000000341 -0.000001813 -0.000000615 17 6 -0.000000121 0.000001363 0.000000097 18 6 0.000000438 -0.000000639 -0.000001346 19 6 0.000000233 -0.000001869 -0.000000744 20 6 -0.000000018 0.000001448 -0.000000045 21 6 -0.000000744 -0.000003084 0.000003617 22 6 0.000000491 -0.000002394 -0.000001686 23 6 0.000000124 -0.000000195 -0.000000445 24 6 0.000000199 0.000000571 -0.000000936 25 6 -0.000001233 -0.000000872 0.000004963 26 6 0.000000124 -0.000000103 -0.000000998 27 6 -0.000000068 0.000002440 -0.000000436 28 6 0.000000052 0.000000981 -0.000000432 29 6 -0.000000334 0.000003646 -0.000000272 30 6 -0.000000207 0.000002883 -0.000000175 31 6 0.000000049 0.000004257 0.000000002 32 1 0.000000667 -0.000001863 -0.000002447 33 1 -0.000000280 -0.000001670 0.000001655 34 1 -0.000000001 -0.000003218 0.000000803 35 1 0.000000475 0.000002232 -0.000002632 36 1 0.000000676 0.000001320 -0.000003266 37 1 0.000001006 0.000000725 -0.000004503 38 1 -0.000000524 0.000001427 0.000001911 39 1 -0.000000258 0.000002598 0.000000441 40 1 0.000000434 -0.000003105 -0.000001082 41 1 -0.000000205 0.000002699 0.000000184 42 1 -0.000000459 -0.000004328 0.000003057 43 1 0.000000577 -0.000003420 -0.000001684 44 1 -0.000001494 0.000000414 0.000006291 45 1 0.000000416 -0.000001548 -0.000001371 46 1 -0.000000048 0.000003005 -0.000000492 47 1 0.000000178 0.000000501 -0.000000666 48 1 -0.000000316 0.000005087 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000055 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= 2.36D-11 DEPred=-8.49D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.73912185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13731 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00001 -0.00001 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 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0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06202 0.00000 0.00000 0.00006 0.00006 -3.06196 D90 0.07934 0.00000 0.00000 0.00006 0.00006 0.07940 D91 0.08230 0.00000 0.00000 0.00006 0.00006 0.08236 D92 -3.05953 0.00000 0.00000 0.00006 0.00006 -3.05947 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.357093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568424 2.601310 2 9 0 -3.556842 -0.948636 1.732519 3 9 0 -6.924157 -0.956254 -1.508460 4 8 0 -0.782458 0.317877 -1.213047 5 7 0 -2.185531 1.986134 0.811776 6 7 0 1.563814 -1.043253 0.235937 7 7 0 -1.977173 2.728123 -0.296788 8 7 0 -3.800011 3.456464 0.806313 9 7 0 8.661256 0.770440 -1.745205 10 6 0 -1.503147 -0.183669 -0.114869 11 6 0 -0.863786 -1.545495 0.272749 12 6 0 -1.377452 0.813523 1.056476 13 6 0 -2.968395 -0.395093 -0.486708 14 6 0 -0.773879 -2.473131 -0.935620 15 6 0 0.492093 -1.363896 0.888215 16 6 0 -3.929420 -0.769896 0.444902 17 6 0 -3.407393 -0.218017 -1.795945 18 6 0 2.656650 -0.934446 1.064378 19 6 0 -5.260750 -0.965017 0.137132 20 6 0 -4.734521 -0.403553 -2.158113 21 6 0 -3.281087 2.423667 1.445402 22 6 0 2.397087 -1.182570 2.384961 23 6 0 -5.637953 -0.774196 -1.180014 24 6 0 3.953446 -0.572925 0.482732 25 6 0 -2.970391 3.596938 -0.251957 26 6 0 5.120815 -0.537426 1.252830 27 6 0 4.031231 -0.254623 -0.876969 28 6 0 6.331916 -0.191579 0.686059 29 6 0 5.237729 0.091883 -1.455183 30 6 0 6.396817 0.125684 -0.674853 31 6 0 7.646049 0.481569 -1.265329 32 1 0 -1.518432 -1.986316 1.025295 33 1 0 -0.334428 1.113637 1.139844 34 1 0 -1.701186 0.378225 1.996743 35 1 0 -0.098825 -2.050040 -1.675072 36 1 0 -1.754759 -2.608260 -1.388261 37 1 0 -0.394631 -3.447269 -0.632335 38 1 0 -1.022492 1.255029 -1.303284 39 1 0 -2.679139 0.066385 -2.540510 40 1 0 -5.972092 -1.251230 0.896109 41 1 0 -5.068050 -0.265311 -3.175540 42 1 0 -3.649221 1.970907 2.350765 43 1 0 3.071660 -1.160800 3.223314 44 1 0 -3.091773 4.355837 -1.006498 45 1 0 5.088290 -0.786974 2.303809 46 1 0 3.129382 -0.282460 -1.469852 47 1 0 7.228786 -0.167874 1.287708 48 1 0 5.289326 0.337125 -2.506081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431881 0.000000 3 F 8.722109 4.673629 0.000000 4 O 4.521000 4.240003 6.279422 0.000000 5 N 4.941976 3.367660 6.041168 2.975164 0.000000 6 N 2.557707 5.335713 8.665803 3.075260 4.854520 7 N 5.853843 4.486870 6.286130 2.841859 1.350139 8 N 7.008939 4.507981 5.881373 4.799392 2.183677 9 N 9.329282 12.819193 15.682558 9.469516 11.210212 10 C 3.787830 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120852 6.344131 2.384610 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145833 6.360423 2.804776 4.993114 15 C 1.743646 4.156822 7.804549 2.977943 4.289314 16 C 5.209074 1.352301 3.580335 3.719599 3.281988 17 C 6.196670 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249328 9.920274 4.310736 5.660416 19 C 6.519265 2.334272 2.339866 4.850144 4.315252 20 C 7.350516 4.101348 2.349901 4.127034 4.585651 21 C 5.786128 3.395719 5.781100 4.212464 1.339089 22 C 1.710648 5.994137 10.104233 5.030558 5.789299 23 C 7.461000 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622831 11.064991 5.108618 6.659136 25 C 6.973051 4.994428 6.159759 4.057461 2.083800 26 C 4.693867 8.700629 12.364526 6.454513 7.742453 27 C 4.962486 8.054188 10.995981 4.859250 6.820629 28 C 6.064792 9.972751 13.458236 7.381089 8.792335 29 C 6.276921 9.412153 12.207084 6.029292 7.989498 30 C 6.749111 10.296841 13.390811 7.201984 8.906629 31 C 8.172087 11.684920 14.642997 8.430258 10.160612 32 H 2.789246 2.394173 6.058284 3.295625 4.033729 33 H 3.239397 3.871458 7.397465 2.523898 2.072549 34 H 3.183856 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978218 6.914426 2.507559 5.179716 36 H 4.821293 3.967509 5.428282 3.088422 5.112160 37 H 3.909531 4.672824 7.043256 3.829356 5.900394 38 H 5.132294 4.527159 6.305673 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328692 3.894471 40 H 6.937047 2.573825 2.602958 5.817468 4.982537 41 H 8.298030 5.180707 2.588763 4.749503 5.410786 42 H 5.647612 2.985715 5.846973 4.863291 2.123937 43 H 2.442976 6.797391 11.061097 6.059869 6.584585 44 H 7.926607 5.987983 6.569433 4.656256 3.121360 45 H 4.423413 8.665496 12.604004 6.932147 7.926207 46 H 4.890309 7.443424 10.076166 3.965961 6.212942 47 H 6.762501 10.822995 14.448041 8.406530 9.669313 48 H 7.097243 9.893109 12.322226 6.207968 8.342715 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024485 2.251677 0.000000 9 N 7.588682 10.913598 13.000313 0.000000 10 C 3.204403 2.955728 4.401673 10.338443 0.000000 11 C 2.479283 4.452844 5.824577 10.008103 1.553577 12 C 3.573786 2.420058 3.593955 10.422424 1.543450 13 C 4.635002 3.282235 4.147044 11.755470 1.526406 14 C 2.980252 5.376715 6.881271 10.009893 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.503999 4.074004 4.243758 12.872231 2.558086 17 C 5.433457 3.601769 4.519702 12.109167 2.540344 18 C 1.375662 6.061312 7.812500 6.845122 4.388417 19 C 6.825727 4.960791 4.704365 14.155467 3.846243 20 C 6.768287 4.568905 4.955892 13.453460 3.829487 21 C 6.079096 2.197296 1.320752 12.471275 3.520471 22 C 2.309125 6.451314 7.900429 7.753214 4.739069 23 C 7.344573 5.142727 5.022152 14.393496 4.310438 24 C 2.447949 6.832043 8.743956 5.378830 5.503004 25 C 6.506030 1.320352 1.352013 12.062922 4.057658 26 C 3.733925 7.965335 9.784256 4.820109 6.772933 27 C 2.819334 6.733076 8.828021 4.820967 5.587054 28 C 4.864438 8.861807 10.769337 3.501764 7.875898 29 C 4.200723 7.768298 9.905328 3.502155 6.878356 30 C 5.055083 8.777205 10.828815 2.586320 7.925825 31 C 6.447671 9.929324 12.006414 1.159471 9.245209 32 H 3.318538 4.917752 5.905710 10.904193 2.133013 33 H 3.012067 2.714607 4.196468 9.453234 2.150165 34 H 3.972564 3.295220 3.911232 11.024347 2.194048 35 H 2.725792 5.315892 7.083617 9.203208 2.808860 36 H 4.012504 5.451401 6.766098 10.956112 2.750178 37 H 3.220046 6.383769 7.831210 10.051699 3.485351 38 H 3.786856 2.023476 4.124479 9.705932 1.926969 39 H 5.190627 3.551323 4.893896 11.390029 2.707253 40 H 7.567626 5.763474 5.185401 15.006617 4.704597 41 H 7.498332 5.177005 5.595953 13.842416 4.699245 42 H 6.382272 3.221592 2.148243 13.029426 3.914994 43 H 3.348409 7.280492 8.624435 7.723953 5.746922 44 H 7.236595 2.096538 2.144005 12.309933 4.891406 45 H 4.094351 8.309018 9.962487 5.620155 7.047058 46 H 2.437114 6.042896 8.196155 5.637912 4.827635 47 H 5.827900 9.779934 11.619032 3.482953 8.843874 48 H 4.827375 7.962403 10.164560 3.483764 7.219890 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842432 4.483206 17 C 3.537178 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396525 5.859855 4.258646 2.213768 19 C 4.437188 4.369027 2.443129 4.853578 5.815362 20 C 4.711232 4.804661 2.431639 4.632961 6.125346 21 C 4.792985 2.523421 3.431651 5.994496 5.375219 22 C 3.902108 4.471733 6.136367 4.769363 2.429430 23 C 5.049563 5.067012 2.784050 5.158035 6.496367 24 C 4.918913 5.538040 6.991661 5.288676 3.573655 25 C 5.581910 3.463647 3.998928 6.491363 6.156189 26 C 6.147538 6.640112 8.275360 6.579034 4.716044 27 C 5.191281 5.842345 7.011904 5.292853 4.107537 28 C 7.333625 7.783431 9.376171 7.637253 5.959759 29 C 6.549447 7.112652 8.277413 6.556575 5.489250 30 C 7.510469 7.994365 9.381567 7.631560 6.287113 31 C 8.882115 9.323333 10.679008 8.929397 7.695620 32 H 1.090509 2.803560 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623857 34 H 2.715528 1.085537 2.893331 4.193910 3.012357 35 H 2.152612 4.158874 3.519303 1.086965 2.718532 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754485 3.735693 39 H 3.715924 3.897552 2.124791 3.557363 4.884524 40 H 5.154605 5.039806 3.415750 5.645325 6.465172 41 H 5.586180 5.717898 3.413973 5.322745 6.973965 42 H 4.943873 2.859311 3.756691 6.230360 5.514567 43 H 4.933717 5.328014 7.129715 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334648 6.776669 8.535264 6.906666 4.843735 46 H 4.536222 5.281577 6.177551 4.507758 3.699362 47 H 8.271499 8.665098 10.352906 8.619746 6.853692 48 H 7.009062 7.573948 8.532524 6.864862 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742947 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408839 4.183393 6.832190 4.136884 4.805305 22 C 6.630144 7.218194 1.368531 7.983892 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885417 7.713642 1.466522 9.229007 9.082043 25 C 4.524886 4.138690 7.343689 5.119430 4.769645 26 C 9.089199 9.062417 2.503048 10.450096 10.429770 27 C 8.086087 7.495264 2.473957 9.374111 8.860131 28 C 10.280449 10.050632 3.768628 11.631399 11.428048 29 C 9.401575 8.657384 3.750135 10.671015 10.009263 30 C 10.425309 9.874083 4.258832 11.736601 11.242190 31 C 11.767860 11.088262 5.685660 13.063114 12.444236 32 H 2.762136 3.828113 4.305725 3.979551 4.794002 33 H 4.117597 4.453681 3.625864 5.440117 5.704314 34 H 2.948121 4.201324 4.645767 4.234731 5.203376 35 H 4.561416 3.783853 4.042497 5.577350 4.943068 36 H 3.386623 2.934394 5.317671 4.161616 3.785814 37 H 4.563277 4.567143 4.301562 5.516590 5.516054 38 H 3.950532 2.846108 4.892414 4.996621 4.154610 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828666 2.159468 8.837174 3.391242 1.079588 42 H 3.350049 4.695218 7.061153 4.014579 5.210174 43 H 7.542380 8.249844 2.210084 8.887739 9.511553 44 H 5.392713 4.652202 8.082078 5.858655 5.164943 45 H 9.207329 9.450308 2.733278 10.574914 10.795526 46 H 7.330113 6.545221 2.659114 8.569865 7.894893 47 H 11.206172 11.074282 4.641329 12.567727 12.451905 48 H 9.742642 8.743306 4.614765 10.953823 10.057196 21 22 23 24 25 21 C 0.000000 22 C 6.791861 0.000000 23 C 4.761718 8.799868 0.000000 24 C 7.889535 2.532270 9.736538 0.000000 25 C 2.086654 7.655511 5.204229 8.115851 0.000000 26 C 8.910506 3.019375 11.032946 1.398951 9.210047 27 C 8.126293 3.764531 9.687875 1.398626 8.015477 28 C 9.991294 4.399001 12.128456 2.417414 10.087897 29 C 9.296281 4.943702 10.913582 2.418030 9.005909 30 C 10.170449 5.203059 12.078934 2.792512 9.998651 31 C 11.424627 6.606480 13.343498 4.219359 11.110412 32 H 4.767745 4.222083 4.827326 5.677455 5.908662 33 H 3.239189 3.779425 6.088763 4.654262 3.879716 34 H 2.642706 4.402572 5.188255 5.930580 4.126456 35 H 6.314919 4.844166 5.705681 4.822746 6.493036 36 H 5.973241 5.788577 4.299576 6.342460 6.424440 37 H 6.864147 4.693253 5.910812 5.330197 7.509999 38 H 3.744628 5.589146 5.043355 5.593856 3.222443 39 H 4.669755 7.182494 3.363348 7.317096 4.217477 40 H 4.587820 8.500856 2.156270 9.957273 5.816614 41 H 5.637104 9.353545 2.136792 9.739865 5.278682 42 H 1.077124 6.819342 4.894594 8.231717 3.143079 43 H 7.507781 1.076271 9.767093 2.938355 8.439192 44 H 3.127448 8.503148 5.729781 8.726145 1.077030 45 H 9.005085 2.721333 11.277831 2.156388 9.523285 46 H 7.544266 4.025672 8.785896 2.139168 7.330773 47 H 10.825820 5.057557 13.115267 3.397043 10.980327 48 H 9.665395 5.881905 11.063404 3.397907 9.161353 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799313 6.116872 8.060033 7.491155 8.366732 33 H 5.700742 4.999865 6.808059 6.231139 7.041224 34 H 6.923260 6.443549 8.159247 7.755407 8.531052 35 H 6.172946 4.573604 7.098116 5.754563 6.922974 36 H 7.650963 6.267272 8.691229 7.496008 8.627374 37 H 6.514690 5.462700 7.588420 6.702698 7.674084 38 H 6.891070 5.291589 7.754837 6.369172 7.531035 39 H 8.694441 6.920945 9.574780 7.990957 9.265914 40 H 11.121572 10.208012 12.351340 11.532243 12.544071 41 H 11.112942 9.385119 12.036470 10.454487 11.740931 42 H 9.187531 8.623259 10.347497 9.848546 10.652797 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823197 8.485889 10.599513 9.368203 10.394110 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358970 3.320346 0.000000 34 H 9.900636 2.562844 1.772888 0.000000 35 H 8.158431 3.051447 4.241240 4.684683 0.000000 36 H 9.896330 2.503581 4.718175 4.514445 1.770872 37 H 8.971565 2.478921 4.893476 4.822193 1.768347 38 H 8.703062 4.021760 2.542105 3.481319 3.451792 39 H 10.411915 4.275019 4.487696 4.651914 3.447646 40 H 13.897056 4.515765 6.118436 4.701824 6.460986 41 H 12.878472 5.762696 6.552191 6.205032 5.489067 42 H 11.953133 4.685803 3.631679 2.541025 6.706765 43 H 6.615915 5.155745 4.595144 5.162668 5.902280 44 H 11.418308 6.842989 4.766718 5.174416 7.102112 45 H 4.570567 6.835334 5.862850 6.895576 6.658302 46 H 4.585396 5.543560 4.556049 5.982322 3.686159 47 H 2.667186 8.938088 7.672440 8.974706 8.124930 48 H 2.667297 8.013399 6.747026 8.315310 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932993 4.791241 0.000000 39 H 3.055468 4.604984 2.384970 0.000000 40 H 4.984554 6.186017 5.968015 4.938624 0.000000 41 H 4.434149 6.199483 4.709916 2.494029 4.285751 42 H 6.207904 6.989126 4.556781 5.337868 4.230120 43 H 6.830526 5.666493 6.564175 8.234036 9.338817 44 H 7.101549 8.264566 3.739654 4.574151 6.584478 45 H 7.985974 6.764653 7.383939 9.193944 11.159265 46 H 5.410252 4.810002 4.430539 5.916664 9.453735 47 H 9.686091 8.518068 8.764786 10.624364 13.251044 48 H 7.716472 7.080955 6.490633 7.973137 11.870859 41 42 43 44 45 41 H 0.000000 42 H 6.128115 0.000000 43 H 10.392406 7.465867 0.000000 44 H 5.474068 4.155701 9.290452 0.000000 45 H 11.551911 9.162544 2.247672 10.213720 0.000000 46 H 8.373025 8.100879 4.775000 7.773755 4.281633 47 H 13.082134 11.137123 4.691926 11.499620 2.448973 48 H 10.396458 10.303195 6.323590 9.414968 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649655638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251460729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003231 -0.000002117 2 9 0.000000352 -0.000003460 -0.000000887 3 9 0.000000181 -0.000000141 -0.000000580 4 8 -0.000000204 0.000001367 0.000000663 5 7 -0.000000346 -0.000001837 0.000003045 6 7 0.000000349 0.000000218 -0.000001368 7 7 -0.000001172 -0.000000443 0.000003672 8 7 -0.000001146 -0.000002467 0.000004806 9 7 -0.000000407 0.000005138 0.000000466 10 6 0.000000138 -0.000000389 -0.000000073 11 6 0.000000406 -0.000000433 -0.000001831 12 6 -0.000000190 -0.000001864 0.000001359 13 6 0.000000011 -0.000000250 -0.000000188 14 6 0.000000702 0.000000937 -0.000003211 15 6 0.000000542 -0.000001187 -0.000001744 16 6 0.000000132 -0.000001918 -0.000000451 17 6 -0.000000114 0.000001348 0.000000091 18 6 0.000000208 -0.000000554 -0.000001384 19 6 0.000000356 -0.000001820 -0.000000754 20 6 -0.000000159 0.000001398 -0.000000006 21 6 -0.000000680 -0.000002842 0.000003815 22 6 0.000000625 -0.000002609 -0.000001636 23 6 0.000000122 -0.000000141 -0.000000586 24 6 0.000000209 0.000000609 -0.000000936 25 6 -0.000001044 -0.000000242 0.000005616 26 6 0.000000316 -0.000000093 -0.000001018 27 6 0.000000027 0.000002472 -0.000000633 28 6 0.000000087 0.000001118 -0.000000742 29 6 -0.000000062 0.000003581 -0.000000054 30 6 -0.000000102 0.000002972 -0.000000251 31 6 -0.000000492 0.000003985 0.000000336 32 1 0.000000677 -0.000001889 -0.000002419 33 1 -0.000000305 -0.000001620 0.000001698 34 1 0.000000010 -0.000003307 0.000000772 35 1 0.000000491 0.000002239 -0.000002639 36 1 0.000000686 0.000001333 -0.000003252 37 1 0.000001001 0.000000738 -0.000004511 38 1 -0.000000535 0.000001444 0.000001931 39 1 -0.000000248 0.000002589 0.000000443 40 1 0.000000424 -0.000003099 -0.000001088 41 1 -0.000000190 0.000002707 0.000000182 42 1 -0.000000472 -0.000004368 0.000003151 43 1 0.000000608 -0.000003382 -0.000001675 44 1 -0.000001471 0.000000341 0.000006288 45 1 0.000000395 -0.000001499 -0.000001313 46 1 -0.000000060 0.000002951 -0.000000499 47 1 0.000000097 0.000000553 -0.000000666 48 1 -0.000000349 0.000005045 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000060 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.96D-11 DEPred=-2.36D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.72482270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.206047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568467 2.601290 2 9 0 -3.556834 -0.948627 1.732523 3 9 0 -6.924175 -0.956224 -1.508428 4 8 0 -0.782463 0.317860 -1.213068 5 7 0 -2.185506 1.986126 0.811769 6 7 0 1.563809 -1.043264 0.235925 7 7 0 -1.977164 2.728108 -0.296803 8 7 0 -3.799968 3.456476 0.806334 9 7 0 8.661249 0.770489 -1.745173 10 6 0 -1.503146 -0.183681 -0.114884 11 6 0 -0.863791 -1.545511 0.272730 12 6 0 -1.377433 0.813510 1.056460 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773887 -2.473143 -0.935642 15 6 0 0.492088 -1.363920 0.888197 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407406 -0.218019 -1.795944 18 6 0 2.656643 -0.934461 1.064370 19 6 0 -5.260754 -0.964996 0.137150 20 6 0 -4.734539 -0.403545 -2.158101 21 6 0 -3.281043 2.423676 1.445417 22 6 0 2.397078 -1.182605 2.384949 23 6 0 -5.637966 -0.774176 -1.179994 24 6 0 3.953438 -0.572927 0.482732 25 6 0 -2.970367 3.596939 -0.251951 26 6 0 5.120795 -0.537371 1.252848 27 6 0 4.031238 -0.254666 -0.876978 28 6 0 6.331896 -0.191512 0.686085 29 6 0 5.237737 0.091851 -1.455184 30 6 0 6.396810 0.125707 -0.674836 31 6 0 7.646043 0.481605 -1.265303 32 1 0 -1.518439 -1.986332 1.025274 33 1 0 -0.334407 1.113616 1.139819 34 1 0 -1.701162 0.378213 1.996730 35 1 0 -0.098827 -2.050056 -1.675091 36 1 0 -1.754767 -2.608262 -1.388288 37 1 0 -0.394649 -3.447286 -0.632359 38 1 0 -1.022495 1.255012 -1.303304 39 1 0 -2.679156 0.066374 -2.540516 40 1 0 -5.972093 -1.251200 0.896134 41 1 0 -5.068074 -0.265303 -3.175526 42 1 0 -3.649164 1.970924 2.350789 43 1 0 3.071650 -1.160846 3.223303 44 1 0 -3.091756 4.355836 -1.006493 45 1 0 5.088259 -0.786880 2.303836 46 1 0 3.129399 -0.282546 -1.469875 47 1 0 7.228754 -0.167761 1.287748 48 1 0 5.289344 0.337059 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722099 4.673628 0.000000 4 O 4.521011 4.240004 6.279423 0.000000 5 N 4.941978 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665807 3.075261 4.854499 7 N 5.853853 4.486859 6.286116 2.841857 1.350139 8 N 7.008936 4.507979 5.881387 4.799400 2.183677 9 N 9.329282 12.819177 15.682571 9.469514 11.210166 10 C 3.787833 2.866303 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344133 2.384609 3.809193 12 C 3.544491 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145847 6.360437 2.804771 4.993115 15 C 1.743645 4.156817 7.804549 2.977949 4.289308 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249314 9.920273 4.310740 5.660392 19 C 6.519253 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101349 2.349901 4.127035 4.585654 21 C 5.786121 3.395721 5.781118 4.212471 1.339089 22 C 1.710648 5.994120 10.104226 5.030567 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622816 11.064994 5.108620 6.659103 25 C 6.973057 4.994422 6.159758 4.057466 2.083801 26 C 4.693866 8.700601 12.364521 6.454503 7.742391 27 C 4.962488 8.054186 10.995998 4.859265 6.820625 28 C 6.064790 9.972725 13.458235 7.381080 8.792272 29 C 6.276922 9.412149 12.207104 6.029303 7.989486 30 C 6.749111 10.296825 13.390821 7.201984 8.906588 31 C 8.172086 11.684904 14.643008 8.430258 10.160569 32 H 2.789242 2.394178 6.058279 3.295624 4.033731 33 H 3.239407 3.871458 7.397465 2.523898 2.072549 34 H 3.183849 2.296482 6.430141 3.339229 2.055263 35 H 4.385289 4.978231 6.914450 2.507558 5.179717 36 H 4.821290 3.967530 5.428300 3.088409 5.112161 37 H 3.909525 4.672834 7.043266 3.829354 5.900394 38 H 5.132308 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937033 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749504 5.410791 42 H 5.647598 2.985725 5.847003 4.863299 2.123937 43 H 2.442976 6.797372 11.061088 6.059880 6.584574 44 H 7.926615 5.987974 6.569425 4.656260 3.121360 45 H 4.423411 8.665460 12.603991 6.932131 7.926127 46 H 4.890313 7.443435 10.076193 3.965993 6.212969 47 H 6.762498 10.822961 14.448034 8.406516 9.669234 48 H 7.097245 9.893113 12.322254 6.207987 8.342721 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913564 13.000256 0.000000 10 C 3.204397 2.955724 4.401679 10.338434 0.000000 11 C 2.479284 4.452840 5.824581 10.008106 1.553576 12 C 3.573764 2.420059 3.593955 10.422386 1.543450 13 C 4.635001 3.282226 4.147055 11.755468 1.526407 14 C 2.980260 5.376710 6.881281 10.009910 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503996 4.073992 4.243763 12.872224 2.558087 17 C 5.433461 3.601762 4.519721 12.109177 2.540345 18 C 1.375662 6.061301 7.812473 6.845122 4.388411 19 C 6.825726 4.960776 4.704372 14.155466 3.846244 20 C 6.768292 4.568895 4.955912 13.453475 3.829488 21 C 6.079073 2.197296 1.320752 12.471216 3.520478 22 C 2.309125 6.451315 7.900410 7.753213 4.739068 23 C 7.344576 5.142713 5.022167 14.393505 4.310439 24 C 2.447950 6.832024 8.743919 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062878 4.057660 26 C 3.733927 7.965286 9.784181 4.820109 6.772915 27 C 2.819334 6.733085 8.828018 4.820966 5.587059 28 C 4.864440 8.861756 10.769260 3.501764 7.875881 29 C 4.200724 7.768300 9.905316 3.502154 6.878359 30 C 5.055085 8.777177 10.828766 2.586319 7.925817 31 C 6.447672 9.929293 12.006361 1.159471 9.245200 32 H 3.318539 4.917750 5.905715 10.904196 2.133013 33 H 3.012039 2.714612 4.196466 9.453187 2.150165 34 H 3.972539 3.295220 3.911231 11.024304 2.194048 35 H 2.725797 5.315889 7.083630 9.203223 2.808863 36 H 4.012509 5.451390 6.766111 10.956127 2.750176 37 H 3.220062 6.383765 7.831218 10.051730 3.485350 38 H 3.786854 2.023475 4.124485 9.705921 1.926968 39 H 5.190633 3.551320 4.893917 11.390045 2.707253 40 H 7.567624 5.763458 5.185403 15.006613 4.704598 41 H 7.498339 5.176996 5.595976 13.842438 4.699245 42 H 6.382246 3.221592 2.148243 13.029360 3.915004 43 H 3.348409 7.280497 8.624415 7.723952 5.746921 44 H 7.236585 2.096538 2.144005 12.309893 4.891407 45 H 4.094354 8.308951 9.962387 5.620155 7.047033 46 H 2.437113 6.042939 8.196191 5.637911 4.827654 47 H 5.827902 9.779867 11.618932 3.482954 8.843852 48 H 4.827374 7.962424 10.164571 3.483762 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166910 3.064927 1.389944 3.842446 4.483204 17 C 3.537177 3.649802 1.392184 3.572272 4.870704 18 C 3.659718 4.396502 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815360 20 C 4.711232 4.804663 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431665 5.994507 5.375211 22 C 3.902108 4.471721 6.136363 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496367 24 C 4.918915 5.538010 6.991658 5.288688 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147540 6.640061 8.275347 6.579056 4.716045 27 C 5.191283 5.842337 7.011915 5.292854 4.107537 28 C 7.333628 7.783380 9.376161 7.637277 5.959760 29 C 6.549449 7.112638 8.277423 6.556580 5.489251 30 C 7.510472 7.994330 9.381566 7.631576 6.287114 31 C 8.882118 9.323296 10.679007 8.929414 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193909 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715921 3.897555 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465169 41 H 5.586179 5.717900 3.413973 5.322751 6.973967 42 H 4.943880 2.859311 3.756712 6.230376 5.514556 43 H 4.933716 5.328004 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211969 7.010663 45 H 6.334652 6.776604 8.535243 6.906697 4.843737 46 H 4.536223 5.281594 6.177574 4.507745 3.699362 47 H 8.271503 8.665036 10.352890 8.619775 6.853693 48 H 7.009064 7.573947 8.532541 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408849 4.183413 6.832159 4.136897 4.805327 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713648 1.466523 9.229002 9.082050 25 C 4.524882 4.138698 7.343672 5.119426 4.769652 26 C 9.089181 9.062413 2.503048 10.450081 10.429769 27 C 8.086093 7.495283 2.473957 9.374120 8.860151 28 C 10.280432 10.050631 3.768628 11.631386 11.428050 29 C 9.401580 8.657403 3.750135 10.671024 10.009285 30 C 10.425303 9.874092 4.258832 11.736599 11.242202 31 C 11.767854 11.088273 5.685661 13.063113 12.444251 32 H 2.762135 3.828106 4.305725 3.979549 4.793995 33 H 4.117597 4.453682 3.625836 5.440117 5.704316 34 H 2.948121 4.201326 4.645736 4.234731 5.203378 35 H 4.561433 3.783868 4.042501 5.577370 4.943088 36 H 3.386643 2.934393 5.317676 4.161638 3.785820 37 H 4.563286 4.567143 4.301577 5.516601 5.516057 38 H 3.950529 2.846106 4.892415 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350070 4.695244 7.061114 4.014604 5.210205 43 H 7.542367 8.249845 2.210084 8.887725 9.511551 44 H 5.392706 4.652206 8.082066 5.858645 5.164944 45 H 9.207303 9.450298 2.733279 10.574891 10.795517 46 H 7.330131 6.545251 2.659115 8.569885 7.894923 47 H 11.206149 11.074277 4.641329 12.567708 12.451902 48 H 9.742655 8.743334 4.614766 10.953841 10.057227 21 22 23 24 25 21 C 0.000000 22 C 6.791837 0.000000 23 C 4.761736 8.799862 0.000000 24 C 7.889494 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204229 8.115825 0.000000 26 C 8.910430 3.019372 11.032939 1.398951 9.209986 27 C 8.126284 3.764533 9.687890 1.398626 8.015484 28 C 9.991216 4.398999 12.128452 2.417414 10.087833 29 C 9.296263 4.943703 10.913599 2.418030 9.005908 30 C 10.170397 5.203059 12.078941 2.792512 9.998614 31 C 11.424572 6.606479 13.343506 4.219359 11.110371 32 H 4.767752 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779416 6.088763 4.654224 3.879717 34 H 2.642705 4.402549 5.188256 5.930544 4.126456 35 H 6.314930 4.844165 5.705703 4.822755 6.493043 36 H 5.973257 5.788578 4.299592 6.342469 6.424443 37 H 6.864155 4.693259 5.910820 5.330220 7.510003 38 H 3.744634 5.589156 5.043351 5.593853 3.222448 39 H 4.669776 7.182500 3.363347 7.317106 4.217490 40 H 4.587829 8.500842 2.156269 9.957265 5.816606 41 H 5.637128 9.353546 2.136792 9.739876 5.278691 42 H 1.077124 6.819307 4.894624 8.231669 3.143079 43 H 7.507755 1.076271 9.767085 2.938355 8.439187 44 H 3.127449 8.503147 5.729775 8.726124 1.077030 45 H 9.004986 2.721328 11.277816 2.156389 9.523201 46 H 7.544291 4.025676 8.785922 2.139168 7.330817 47 H 10.825722 5.057554 13.115258 3.397043 10.980242 48 H 9.665397 5.881907 11.063430 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060036 7.491156 8.366735 33 H 5.700680 4.999851 6.807997 6.231117 7.041180 34 H 6.923203 6.443534 8.159191 7.755386 8.531012 35 H 6.172965 4.573603 7.098136 5.754566 6.922988 36 H 7.650983 6.267272 8.691250 7.496012 8.627387 37 H 6.514733 5.462704 7.588463 6.702709 7.674113 38 H 6.891049 5.291606 7.754816 6.369184 7.531028 39 H 8.694443 6.920969 9.574785 7.990981 9.265929 40 H 11.121554 10.208018 12.351324 11.532249 12.544066 41 H 11.112946 9.385143 12.036478 10.454514 11.740950 42 H 9.187447 8.623242 10.347411 9.848520 10.652738 43 H 2.910397 4.307467 4.243382 5.305603 5.282746 44 H 9.823140 8.485902 10.599453 9.368208 10.394078 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358924 3.320351 0.000000 34 H 9.900595 2.562848 1.772888 0.000000 35 H 8.158446 3.051447 4.241230 4.684680 0.000000 36 H 9.896344 2.503583 4.718170 4.514449 1.770872 37 H 8.971596 2.478919 4.893473 4.822192 1.768347 38 H 8.703053 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275011 4.487698 4.651915 3.447656 40 H 13.897052 4.515765 6.118435 4.701825 6.461008 41 H 12.878493 5.762688 6.552193 6.205034 5.489086 42 H 11.953070 4.685814 3.631672 2.541023 6.706778 43 H 6.615913 5.155742 4.595139 5.162646 5.902278 44 H 11.418273 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835339 5.862774 6.895505 6.658328 46 H 4.585395 5.543560 4.556064 5.982329 3.686143 47 H 2.667186 8.938092 7.672367 8.974639 8.124955 48 H 2.667297 8.013400 6.747018 8.315301 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791239 0.000000 39 H 3.055454 4.604980 2.384970 0.000000 40 H 4.984580 6.186030 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207929 6.989138 4.556788 5.337892 4.230143 43 H 6.830526 5.666496 6.564188 8.234042 9.338799 44 H 7.101547 8.264567 3.739658 4.574161 6.584465 45 H 7.986001 6.764709 7.383908 9.193939 11.159238 46 H 5.410239 4.809983 4.430581 5.916699 9.453753 47 H 9.686117 8.518121 8.764756 10.624364 13.251022 48 H 7.716469 7.080954 6.490657 7.973170 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128147 0.000000 43 H 10.392407 7.465829 0.000000 44 H 5.474072 4.155702 9.290453 0.000000 45 H 11.551907 9.162436 2.247661 10.213640 0.000000 46 H 8.373058 8.100896 4.775005 7.773806 4.281633 47 H 13.082138 11.137016 4.691919 11.499539 2.448972 48 H 10.396494 10.303189 6.323593 9.414998 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654172626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255977813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2617 2136. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003380 -0.000001966 2 9 0.000000465 -0.000003486 -0.000000839 3 9 0.000000148 -0.000000132 -0.000000630 4 8 -0.000000264 0.000001377 0.000000575 5 7 -0.000000805 -0.000001868 0.000003002 6 7 0.000000286 0.000000132 -0.000001436 7 7 -0.000000571 0.000000115 0.000004302 8 7 -0.000000784 -0.000002044 0.000005471 9 7 -0.000000350 0.000005070 0.000000485 10 6 -0.000000047 -0.000000260 0.000000085 11 6 0.000000542 -0.000000859 -0.000001935 12 6 -0.000000205 -0.000001904 0.000001340 13 6 0.000000138 -0.000000297 -0.000000139 14 6 0.000000647 0.000001103 -0.000003105 15 6 0.000000394 -0.000000900 -0.000001779 16 6 0.000000303 -0.000001784 -0.000000709 17 6 -0.000000119 0.000001368 0.000000084 18 6 0.000000460 -0.000000684 -0.000001306 19 6 0.000000208 -0.000001864 -0.000000792 20 6 -0.000000003 0.000001456 -0.000000048 21 6 -0.000000815 -0.000003075 0.000003474 22 6 0.000000438 -0.000002349 -0.000001677 23 6 0.000000113 -0.000000229 -0.000000341 24 6 0.000000151 0.000000550 -0.000000983 25 6 -0.000001548 -0.000001063 0.000004864 26 6 0.000000220 -0.000000068 -0.000000987 27 6 -0.000000035 0.000002447 -0.000000477 28 6 0.000000122 0.000001048 -0.000000637 29 6 -0.000000181 0.000003658 -0.000000193 30 6 -0.000000070 0.000002910 -0.000000181 31 6 -0.000000359 0.000004155 0.000000168 32 1 0.000000679 -0.000001860 -0.000002460 33 1 -0.000000267 -0.000001687 0.000001653 34 1 -0.000000007 -0.000003182 0.000000779 35 1 0.000000474 0.000002231 -0.000002637 36 1 0.000000670 0.000001316 -0.000003275 37 1 0.000001007 0.000000721 -0.000004503 38 1 -0.000000542 0.000001452 0.000001908 39 1 -0.000000242 0.000002606 0.000000430 40 1 0.000000452 -0.000003098 -0.000001091 41 1 -0.000000205 0.000002701 0.000000166 42 1 -0.000000444 -0.000004328 0.000003055 43 1 0.000000576 -0.000003430 -0.000001682 44 1 -0.000001476 0.000000413 0.000006290 45 1 0.000000397 -0.000001544 -0.000001331 46 1 -0.000000060 0.000002983 -0.000000495 47 1 0.000000106 0.000000510 -0.000000672 48 1 -0.000000337 0.000005054 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000050 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= 2.96D-11 DEPred=-2.21D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.89455950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.190094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568439 2.601302 2 9 0 -3.556839 -0.948636 1.732519 3 9 0 -6.924163 -0.956242 -1.508449 4 8 0 -0.782460 0.317873 -1.213054 5 7 0 -2.185524 1.986131 0.811776 6 7 0 1.563812 -1.043257 0.235932 7 7 0 -1.977171 2.728119 -0.296790 8 7 0 -3.799997 3.456468 0.806324 9 7 0 8.661255 0.770454 -1.745194 10 6 0 -1.503147 -0.183672 -0.114874 11 6 0 -0.863788 -1.545500 0.272741 12 6 0 -1.377446 0.813518 1.056472 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773881 -2.473133 -0.935630 15 6 0 0.492092 -1.363904 0.888208 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407398 -0.218016 -1.795944 18 6 0 2.656648 -0.934451 1.064375 19 6 0 -5.260751 -0.965010 0.137138 20 6 0 -4.734527 -0.403548 -2.158109 21 6 0 -3.281074 2.423669 1.445409 22 6 0 2.397084 -1.182581 2.384956 23 6 0 -5.637957 -0.774189 -1.180008 24 6 0 3.953444 -0.572926 0.482732 25 6 0 -2.970385 3.596937 -0.251953 26 6 0 5.120807 -0.537399 1.252838 27 6 0 4.031236 -0.254647 -0.876974 28 6 0 6.331909 -0.191549 0.686070 29 6 0 5.237735 0.091863 -1.455186 30 6 0 6.396816 0.125690 -0.674848 31 6 0 7.646048 0.481579 -1.265320 32 1 0 -1.518434 -1.986322 1.025286 33 1 0 -0.334422 1.113629 1.139838 34 1 0 -1.701179 0.378220 1.996739 35 1 0 -0.098825 -2.050043 -1.675080 36 1 0 -1.754761 -2.608259 -1.388273 37 1 0 -0.394637 -3.447274 -0.632347 38 1 0 -1.022494 1.255025 -1.303289 39 1 0 -2.679145 0.066385 -2.540512 40 1 0 -5.972092 -1.251221 0.896117 41 1 0 -5.068058 -0.265305 -3.175535 42 1 0 -3.649202 1.970911 2.350775 43 1 0 3.071656 -1.160816 3.223310 44 1 0 -3.091770 4.355836 -1.006494 45 1 0 5.088277 -0.786927 2.303822 46 1 0 3.129391 -0.282504 -1.469864 47 1 0 7.228773 -0.167822 1.287725 48 1 0 5.289336 0.337086 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521003 4.240003 6.279422 0.000000 5 N 4.941977 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665804 3.075261 4.854514 7 N 5.853846 4.486867 6.286125 2.841858 1.350139 8 N 7.008938 4.507982 5.881378 4.799395 2.183677 9 N 9.329282 12.819188 15.682563 9.469518 11.210200 10 C 3.787831 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544489 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411268 2.822973 14 C 3.954013 4.145837 6.360428 2.804774 4.993115 15 C 1.743645 4.156820 7.804549 2.977945 4.289312 16 C 5.209070 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310738 5.660409 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127034 4.585651 21 C 5.786126 3.395720 5.781105 4.212466 1.339089 22 C 1.710648 5.994131 10.104231 5.030561 5.789294 23 C 7.460997 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622826 11.064993 5.108620 6.659126 25 C 6.973053 4.994426 6.159755 4.057461 2.083801 26 C 4.693866 8.700618 12.364524 6.454509 7.742429 27 C 4.962487 8.054189 10.995988 4.859259 6.820635 28 C 6.064791 9.972741 13.458235 7.381086 8.792312 29 C 6.276921 9.412153 12.207093 6.029300 7.989501 30 C 6.749111 10.296836 13.390815 7.201986 8.906617 31 C 8.172086 11.684915 14.643001 8.430260 10.160601 32 H 2.789244 2.394174 6.058282 3.295624 4.033730 33 H 3.239399 3.871457 7.397464 2.523899 2.072549 34 H 3.183854 2.296482 6.430139 3.339230 2.055263 35 H 4.385293 4.978222 6.914434 2.507559 5.179716 36 H 4.821292 3.967515 5.428289 3.088417 5.112160 37 H 3.909530 4.672827 7.043260 3.829355 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522033 39 H 6.390078 4.478773 4.486769 2.328691 3.894473 40 H 6.937042 2.573825 2.602957 5.817468 4.982536 41 H 8.298029 5.180707 2.588764 4.749503 5.410787 42 H 5.647608 2.985720 5.846983 4.863294 2.123937 43 H 2.442976 6.797384 11.061094 6.059873 6.584581 44 H 7.926610 5.987980 6.569427 4.656256 3.121360 45 H 4.423412 8.665481 12.603999 6.932139 7.926173 46 H 4.890311 7.443431 10.076178 3.965979 6.212963 47 H 6.762500 10.822982 14.448037 8.406524 9.669282 48 H 7.097244 9.893113 12.322238 6.207980 8.342727 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588682 10.913589 13.000297 0.000000 10 C 3.204401 2.955727 4.401676 10.338441 0.000000 11 C 2.479283 4.452843 5.824579 10.008104 1.553577 12 C 3.573780 2.420059 3.593955 10.422414 1.543450 13 C 4.635002 3.282233 4.147049 11.755470 1.526406 14 C 2.980254 5.376714 6.881275 10.009898 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503998 4.074001 4.243761 12.872229 2.558086 17 C 5.433459 3.601767 4.519708 12.109172 2.540344 18 C 1.375662 6.061309 7.812491 6.845121 4.388415 19 C 6.825727 4.960786 4.704369 14.155468 3.846243 20 C 6.768289 4.568902 4.955899 13.453467 3.829487 21 C 6.079090 2.197296 1.320752 12.471258 3.520474 22 C 2.309125 6.451313 7.900422 7.753214 4.739068 23 C 7.344574 5.142723 5.022158 14.393500 4.310438 24 C 2.447950 6.832038 8.743945 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062912 4.057658 26 C 3.733926 7.965315 9.784227 4.820108 6.772926 27 C 2.819334 6.733087 8.828028 4.820966 5.587059 28 C 4.864439 8.861787 10.769308 3.501764 7.875891 29 C 4.200724 7.768307 9.905331 3.502154 6.878360 30 C 5.055084 8.777198 10.828801 2.586319 7.925824 31 C 6.447672 9.929317 12.006399 1.159471 9.245207 32 H 3.318538 4.917752 5.905713 10.904194 2.133013 33 H 3.012059 2.714609 4.196467 9.453221 2.150165 34 H 3.972557 3.295220 3.911232 11.024335 2.194048 35 H 2.725793 5.315891 7.083622 9.203213 2.808861 36 H 4.012506 5.451397 6.766103 10.956116 2.750177 37 H 3.220051 6.383768 7.831213 10.051708 3.485350 38 H 3.786857 2.023476 4.124481 9.705931 1.926969 39 H 5.190629 3.551322 4.893903 11.390036 2.707253 40 H 7.567625 5.763469 5.185402 15.006617 4.704597 41 H 7.498335 5.177002 5.595961 13.842425 4.699245 42 H 6.382264 3.221592 2.148243 13.029406 3.914998 43 H 3.348409 7.280493 8.624428 7.723953 5.746921 44 H 7.236592 2.096538 2.144005 12.309924 4.891405 45 H 4.094352 8.308988 9.962445 5.620155 7.047047 46 H 2.437113 6.042924 8.196180 5.637911 4.827647 47 H 5.827901 9.779906 11.618992 3.482953 8.843865 48 H 4.827375 7.962422 10.164576 3.483763 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842437 4.483205 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396518 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711232 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375217 22 C 3.902108 4.471729 6.136365 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918914 5.538031 6.991660 5.288680 3.573655 25 C 5.581910 3.463647 3.998927 6.491364 6.156189 26 C 6.147539 6.640093 8.275354 6.579043 4.716044 27 C 5.191282 5.842348 7.011910 5.292851 4.107537 28 C 7.333626 7.783412 9.376167 7.637262 5.959760 29 C 6.549448 7.112652 8.277419 6.556574 5.489251 30 C 7.510470 7.994355 9.381567 7.631565 6.287113 31 C 8.882116 9.323323 10.679008 8.929402 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754483 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645331 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756699 6.230366 5.514564 43 H 4.933716 5.328010 7.129713 5.814388 3.485412 44 H 6.436312 4.443281 4.780871 7.211966 7.010662 45 H 6.334650 6.776642 8.535255 6.906680 4.843736 46 H 4.536222 5.281593 6.177563 4.507749 3.699362 47 H 8.271501 8.665074 10.352899 8.619758 6.853692 48 H 7.009063 7.573956 8.532534 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183399 6.832181 4.136888 4.805312 22 C 6.630140 7.218194 1.368531 7.983888 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713645 1.466523 9.229006 9.082046 25 C 4.524883 4.138690 7.343684 5.119427 4.769644 26 C 9.089192 9.062415 2.503048 10.450090 10.429769 27 C 8.086092 7.495273 2.473957 9.374116 8.860140 28 C 10.280442 10.050631 3.768628 11.631394 11.428049 29 C 9.401579 8.657393 3.750135 10.671020 10.009273 30 C 10.425308 9.874087 4.258832 11.736601 11.242195 31 C 11.767859 11.088267 5.685660 13.063115 12.444242 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625855 5.440117 5.704315 34 H 2.948120 4.201324 4.645758 4.234730 5.203376 35 H 4.561422 3.783858 4.042498 5.577357 4.943075 36 H 3.386630 2.934394 5.317672 4.161623 3.785816 37 H 4.563280 4.567143 4.301567 5.516594 5.516055 38 H 3.950530 2.846107 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695227 7.061140 4.014588 5.210185 43 H 7.542375 8.249844 2.210084 8.887734 9.511552 44 H 5.392710 4.652201 8.082075 5.858650 5.164940 45 H 9.207318 9.450303 2.733278 10.574905 10.795521 46 H 7.330123 6.545235 2.659114 8.569875 7.894906 47 H 11.206163 11.074279 4.641329 12.567719 12.451903 48 H 9.742649 8.743319 4.614765 10.953832 10.057210 21 22 23 24 25 21 C 0.000000 22 C 6.791853 0.000000 23 C 4.761723 8.799866 0.000000 24 C 7.889523 2.532270 9.736539 0.000000 25 C 2.086654 7.655509 5.204226 8.115845 0.000000 26 C 8.910478 3.019374 11.032943 1.398951 9.210023 27 C 8.126297 3.764532 9.687882 1.398626 8.015488 28 C 9.991266 4.399000 12.128454 2.417414 10.087873 29 C 9.296282 4.943702 10.913590 2.418030 9.005917 30 C 10.170434 5.203059 12.078937 2.792512 9.998642 31 C 11.424612 6.606479 13.343501 4.219359 11.110402 32 H 4.767749 4.222083 4.827325 5.677455 5.908662 33 H 3.239187 3.779421 6.088763 4.654251 3.879717 34 H 2.642706 4.402564 5.188255 5.930570 4.126456 35 H 6.314923 4.844166 5.705689 4.822749 6.493037 36 H 5.973247 5.788577 4.299582 6.342463 6.424439 37 H 6.864150 4.693256 5.910815 5.330204 7.509999 38 H 3.744630 5.589150 5.043353 5.593857 3.222443 39 H 4.669761 7.182496 3.363348 7.317100 4.217478 40 H 4.587823 8.500851 2.156269 9.957270 5.816610 41 H 5.637111 9.353545 2.136792 9.739869 5.278681 42 H 1.077124 6.819330 4.894604 8.231702 3.143079 43 H 7.507772 1.076271 9.767090 2.938355 8.439190 44 H 3.127448 8.503147 5.729776 8.726140 1.077030 45 H 9.005044 2.721331 11.277825 2.156389 9.523250 46 H 7.544286 4.025674 8.785908 2.139168 7.330801 47 H 10.825782 5.057555 13.115263 3.397043 10.980294 48 H 9.665406 5.881906 11.063416 3.397907 9.161373 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700718 4.999868 6.808036 6.231138 7.041212 34 H 6.923240 6.443549 8.159227 7.755405 8.531041 35 H 6.172954 4.573601 7.098124 5.754562 6.922978 36 H 7.650971 6.267270 8.691237 7.496007 8.627378 37 H 6.514707 5.462697 7.588437 6.702698 7.674093 38 H 6.891061 5.291601 7.754829 6.369182 7.531035 39 H 8.694441 6.920956 9.574782 7.990968 9.265920 40 H 11.121565 10.208016 12.351334 11.532247 12.544070 41 H 11.112943 9.385129 12.036473 10.454499 11.740939 42 H 9.187500 8.623260 10.347466 9.848544 10.652779 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823174 8.485902 10.599490 9.368214 10.394103 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358957 3.320348 0.000000 34 H 9.900625 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241237 4.684683 0.000000 36 H 9.896334 2.503582 4.718173 4.514447 1.770872 37 H 8.971574 2.478920 4.893475 4.822193 1.768347 38 H 8.703062 4.021760 2.542107 3.481320 3.451791 39 H 10.411922 4.275017 4.487697 4.651914 3.447649 40 H 13.897055 4.515765 6.118435 4.701824 6.460993 41 H 12.878480 5.762693 6.552192 6.205032 5.489074 42 H 11.953114 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595142 5.162661 5.902279 44 H 11.418300 6.842988 4.766719 5.174416 7.102113 45 H 4.570566 6.835337 5.862818 6.895548 6.658314 46 H 4.585395 5.543559 4.556066 5.982333 3.686148 47 H 2.667186 8.938089 7.672411 8.974681 8.124941 48 H 2.667297 8.013399 6.747032 8.315314 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055463 4.604983 2.384969 0.000000 40 H 4.984563 6.186021 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207913 6.989131 4.556784 5.337876 4.230129 43 H 6.830526 5.666495 6.564180 8.234037 9.338811 44 H 7.101546 8.264565 3.739655 4.574152 6.584473 45 H 7.985986 6.764678 7.383924 9.193941 11.159254 46 H 5.410244 4.809987 4.430564 5.916680 9.453744 47 H 9.686102 8.518089 8.764774 10.624363 13.251035 48 H 7.716468 7.080949 6.490650 7.973152 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392406 7.465854 0.000000 44 H 5.474066 4.155701 9.290453 0.000000 45 H 11.551908 9.162501 2.247667 10.213685 0.000000 46 H 8.373040 8.100895 4.775002 7.773786 4.281633 47 H 13.082135 11.137082 4.691923 11.499588 2.448973 48 H 10.396473 10.303202 6.323592 9.414992 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650715433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252520559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3346 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2399 765. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003205 -0.000002125 2 9 0.000000350 -0.000003463 -0.000000915 3 9 0.000000129 -0.000000150 -0.000000607 4 8 -0.000000207 0.000001444 0.000000672 5 7 -0.000000400 -0.000001595 0.000002935 6 7 0.000000218 0.000000172 -0.000001339 7 7 -0.000001435 -0.000000662 0.000003585 8 7 -0.000001546 -0.000002652 0.000004743 9 7 -0.000000397 0.000005114 0.000000480 10 6 0.000000031 -0.000000369 -0.000000043 11 6 0.000000483 -0.000000528 -0.000001822 12 6 -0.000000191 -0.000001875 0.000001387 13 6 -0.000000023 -0.000000262 -0.000000209 14 6 0.000000693 0.000000976 -0.000003179 15 6 0.000000568 -0.000001184 -0.000001798 16 6 0.000000289 -0.000001877 -0.000000492 17 6 -0.000000110 0.000001341 0.000000132 18 6 0.000000287 -0.000000516 -0.000001393 19 6 0.000000302 -0.000001846 -0.000000709 20 6 -0.000000081 0.000001422 -0.000000033 21 6 -0.000000474 -0.000002927 0.000003998 22 6 0.000000603 -0.000002621 -0.000001612 23 6 0.000000121 -0.000000131 -0.000000583 24 6 0.000000213 0.000000625 -0.000000928 25 6 -0.000000450 -0.000000078 0.000005689 26 6 0.000000296 -0.000000097 -0.000000977 27 6 0.000000015 0.000002465 -0.000000622 28 6 0.000000066 0.000001113 -0.000000753 29 6 -0.000000036 0.000003586 -0.000000061 30 6 -0.000000064 0.000002960 -0.000000279 31 6 -0.000000495 0.000004039 0.000000302 32 1 0.000000674 -0.000001871 -0.000002437 33 1 -0.000000334 -0.000001624 0.000001674 34 1 0.000000033 -0.000003289 0.000000773 35 1 0.000000481 0.000002233 -0.000002632 36 1 0.000000687 0.000001330 -0.000003252 37 1 0.000001001 0.000000732 -0.000004512 38 1 -0.000000507 0.000001433 0.000001916 39 1 -0.000000269 0.000002574 0.000000450 40 1 0.000000412 -0.000003102 -0.000001073 41 1 -0.000000201 0.000002700 0.000000192 42 1 -0.000000486 -0.000004339 0.000003135 43 1 0.000000620 -0.000003400 -0.000001664 44 1 -0.000001518 0.000000373 0.000006270 45 1 0.000000387 -0.000001503 -0.000001334 46 1 -0.000000077 0.000002946 -0.000000498 47 1 0.000000113 0.000000551 -0.000000649 48 1 -0.000000355 0.000005038 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001871 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 0.000000068 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.86D-11 DEPred=-1.19D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.17747571D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02647 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 0.00000 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0.00000 -0.00000 -0.00000 0.00369 D86 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06198 -0.00000 0.00000 -0.00005 -0.00005 -3.06203 D90 0.07938 -0.00000 0.00000 -0.00005 -0.00005 0.07933 D91 0.08233 -0.00000 0.00000 -0.00005 -0.00005 0.08228 D92 -3.05949 -0.00000 0.00000 -0.00005 -0.00005 -3.05955 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.860543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568481 2.601282 2 9 0 -3.556830 -0.948625 1.732524 3 9 0 -6.924181 -0.956213 -1.508416 4 8 0 -0.782465 0.317856 -1.213076 5 7 0 -2.185499 1.986123 0.811768 6 7 0 1.563808 -1.043267 0.235920 7 7 0 -1.977162 2.728104 -0.296806 8 7 0 -3.799957 3.456478 0.806344 9 7 0 8.661249 0.770502 -1.745161 10 6 0 -1.503146 -0.183684 -0.114889 11 6 0 -0.863793 -1.545516 0.272721 12 6 0 -1.377427 0.813506 1.056455 13 6 0 -2.968401 -0.395094 -0.486711 14 6 0 -0.773890 -2.473146 -0.935652 15 6 0 0.492087 -1.363927 0.888190 16 6 0 -3.929419 -0.769884 0.444911 17 6 0 -3.407411 -0.218019 -1.795943 18 6 0 2.656640 -0.934466 1.064367 19 6 0 -5.260755 -0.964989 0.137156 20 6 0 -4.734545 -0.403541 -2.158097 21 6 0 -3.281030 2.423677 1.445424 22 6 0 2.397075 -1.182616 2.384944 23 6 0 -5.637971 -0.774169 -1.179986 24 6 0 3.953436 -0.572927 0.482732 25 6 0 -2.970361 3.596939 -0.251946 26 6 0 5.120787 -0.537345 1.252856 27 6 0 4.031242 -0.254689 -0.876983 28 6 0 6.331888 -0.191483 0.686096 29 6 0 5.237742 0.091831 -1.455186 30 6 0 6.396809 0.125713 -0.674831 31 6 0 7.646042 0.481615 -1.265294 32 1 0 -1.518441 -1.986337 1.025265 33 1 0 -0.334400 1.113610 1.139811 34 1 0 -1.701153 0.378209 1.996726 35 1 0 -0.098828 -2.050058 -1.675099 36 1 0 -1.754769 -2.608261 -1.388299 37 1 0 -0.394654 -3.447290 -0.632371 38 1 0 -1.022496 1.255009 -1.303311 39 1 0 -2.679162 0.066372 -2.540518 40 1 0 -5.972093 -1.251191 0.896142 41 1 0 -5.068083 -0.265298 -3.175521 42 1 0 -3.649146 1.970926 2.350799 43 1 0 3.071646 -1.160862 3.223299 44 1 0 -3.091752 4.355836 -1.006488 45 1 0 5.088246 -0.786835 2.303849 46 1 0 3.129408 -0.282588 -1.469886 47 1 0 7.228742 -0.167711 1.287765 48 1 0 5.289354 0.337021 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431861 0.000000 3 F 8.722095 4.673629 0.000000 4 O 4.521014 4.240004 6.279423 0.000000 5 N 4.941978 3.367653 6.041167 2.975166 0.000000 6 N 2.557707 5.335701 8.665808 3.075263 4.854494 7 N 5.853856 4.486855 6.286110 2.841856 1.350139 8 N 7.008934 4.507977 5.881388 4.799402 2.183677 9 N 9.329282 12.819171 15.682577 9.469516 11.210155 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344134 2.384609 3.809193 12 C 3.544491 2.883049 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145851 6.360442 2.804769 4.993115 15 C 1.743645 4.156814 7.804549 2.977952 4.289306 16 C 5.209059 1.352301 3.580336 3.719599 3.281984 17 C 6.196666 3.606410 3.604895 2.741758 3.626496 18 C 2.533757 6.249308 9.920273 4.310743 5.660385 19 C 6.519248 2.334272 2.339866 4.850144 4.315248 20 C 7.350509 4.101349 2.349901 4.127035 4.585654 21 C 5.786118 3.395720 5.781122 4.212473 1.339089 22 C 1.710648 5.994113 10.104223 5.030571 5.789282 23 C 7.460988 3.583895 1.339904 4.976902 4.848284 24 C 3.971890 7.622810 11.064996 5.108622 6.659094 25 C 6.973057 4.994419 6.159757 4.057467 2.083800 26 C 4.693865 8.700590 12.364519 6.454500 7.742368 27 C 4.962489 8.054186 10.996006 4.859274 6.820630 28 C 6.064790 9.972714 13.458234 7.381078 8.792250 29 C 6.276923 9.412148 12.207112 6.029312 7.989489 30 C 6.749112 10.296820 13.390826 7.201986 8.906577 31 C 8.172086 11.684898 14.643014 8.430259 10.160558 32 H 2.789240 2.394178 6.058277 3.295624 4.033732 33 H 3.239411 3.871457 7.397465 2.523898 2.072549 34 H 3.183845 2.296482 6.430142 3.339229 2.055263 35 H 4.385288 4.978235 6.914457 2.507557 5.179717 36 H 4.821289 3.967537 5.428306 3.088404 5.112161 37 H 3.909524 4.672837 7.043269 3.829353 5.900394 38 H 5.132312 4.527156 6.305668 0.971603 2.522036 39 H 6.390079 4.478773 4.486769 2.328692 3.894479 40 H 6.937027 2.573825 2.602957 5.817469 4.982531 41 H 8.298024 5.180707 2.588764 4.749503 5.410791 42 H 5.647591 2.985727 5.847010 4.863301 2.123937 43 H 2.442975 6.797363 11.061084 6.059885 6.584571 44 H 7.926617 5.987971 6.569422 4.656261 3.121360 45 H 4.423410 8.665444 12.603985 6.932124 7.926094 46 H 4.890314 7.443441 10.076205 3.966011 6.212990 47 H 6.762498 10.822948 14.448031 8.406510 9.669204 48 H 7.097245 9.893116 12.322267 6.207999 8.342733 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024461 2.251677 0.000000 9 N 7.588684 10.913557 13.000242 0.000000 10 C 3.204396 2.955722 4.401680 10.338432 0.000000 11 C 2.479284 4.452839 5.824582 10.008107 1.553576 12 C 3.573758 2.420059 3.593955 10.422376 1.543450 13 C 4.635001 3.282223 4.147057 11.755469 1.526407 14 C 2.980262 5.376708 6.881284 10.009915 2.539114 15 C 1.294938 4.924036 6.454816 8.844520 2.525885 16 C 5.503995 4.073987 4.243763 12.872223 2.558087 17 C 5.433463 3.601759 4.519725 12.109183 2.540345 18 C 1.375662 6.061298 7.812465 6.845122 4.388410 19 C 6.825726 4.960771 4.704372 14.155467 3.846244 20 C 6.768295 4.568891 4.955916 13.453482 3.829488 21 C 6.079067 2.197296 1.320752 12.471201 3.520480 22 C 2.309125 6.451315 7.900404 7.753213 4.739067 23 C 7.344577 5.142708 5.022168 14.393510 4.310439 24 C 2.447951 6.832019 8.743909 5.378830 5.502995 25 C 6.506013 1.320352 1.352012 12.062868 4.057661 26 C 3.733928 7.965268 9.784154 4.820108 6.772908 27 C 2.819334 6.733097 8.828026 4.820966 5.587064 28 C 4.864441 8.861738 10.769233 3.501764 7.875874 29 C 4.200724 7.768309 9.905320 3.502154 6.878362 30 C 5.055086 8.777171 10.828754 2.586319 7.925816 31 C 6.447673 9.929287 12.006348 1.159471 9.245198 32 H 3.318539 4.917749 5.905716 10.904197 2.133013 33 H 3.012030 2.714613 4.196465 9.453173 2.150165 34 H 3.972530 3.295220 3.911231 11.024291 2.194048 35 H 2.725799 5.315888 7.083633 9.203229 2.808864 36 H 4.012511 5.451386 6.766115 10.956132 2.750175 37 H 3.220067 6.383763 7.831220 10.051739 3.485350 38 H 3.786855 2.023475 4.124487 9.705921 1.926968 39 H 5.190636 3.551319 4.893923 11.390053 2.707253 40 H 7.567623 5.763452 5.185401 15.006612 4.704598 41 H 7.498342 5.176993 5.595981 13.842448 4.699245 42 H 6.382238 3.221592 2.148243 13.029341 3.915007 43 H 3.348409 7.280499 8.624409 7.723952 5.746921 44 H 7.236583 2.096538 2.144005 12.309886 4.891407 45 H 4.094356 8.308922 9.962348 5.620154 7.047022 46 H 2.437112 6.042967 8.196215 5.637911 4.827666 47 H 5.827903 9.779840 11.618895 3.482954 8.843843 48 H 4.827374 7.962443 10.164587 3.483762 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874823 3.847592 2.481826 0.000000 16 C 3.166910 3.064926 1.389944 3.842450 4.483202 17 C 3.537177 3.649802 1.392184 3.572273 4.870705 18 C 3.659718 4.396495 5.859851 4.258656 2.213768 19 C 4.437191 4.369026 2.443129 4.853598 5.815358 20 C 4.711232 4.804663 2.431639 4.632972 6.125348 21 C 4.792990 2.523421 3.431669 5.994510 5.375209 22 C 3.902107 4.471717 6.136361 4.769365 2.429429 23 C 5.049566 5.067013 2.784050 5.158053 6.496366 24 C 4.918915 5.538001 6.991657 5.288691 3.573656 25 C 5.581913 3.463648 3.998931 6.491369 6.156188 26 C 6.147541 6.640042 8.275342 6.579066 4.716045 27 C 5.191283 5.842339 7.011921 5.292852 4.107538 28 C 7.333629 7.783361 9.376156 7.637286 5.959761 29 C 6.549450 7.112638 8.277428 6.556580 5.489252 30 C 7.510473 7.994320 9.381566 7.631580 6.287115 31 C 8.882119 9.323286 10.679008 8.929419 7.695622 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167195 2.623849 34 H 2.715525 1.085537 2.893332 4.193909 3.012339 35 H 2.152612 4.158870 3.519321 1.086965 2.718531 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754479 3.735701 39 H 3.715920 3.897555 2.124791 3.557360 4.884528 40 H 5.154610 5.039804 3.415750 5.645348 6.465167 41 H 5.586179 5.717900 3.413973 5.322753 6.973968 42 H 4.943881 2.859310 3.756717 6.230380 5.514552 43 H 4.933715 5.328001 7.129708 5.814388 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010664 45 H 6.334654 6.776577 8.535235 6.906710 4.843738 46 H 4.536223 5.281608 6.177586 4.507736 3.699363 47 H 8.271504 8.665012 10.352883 8.619787 6.853693 48 H 7.009064 7.573953 8.532551 6.864857 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742952 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408851 4.183418 6.832149 4.136899 4.805333 22 C 6.630129 7.218195 1.368531 7.983876 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885407 7.713650 1.466523 9.229001 9.082053 25 C 4.524881 4.138701 7.343668 5.119424 4.769653 26 C 9.089174 9.062412 2.503048 10.450076 10.429769 27 C 8.086097 7.495292 2.473958 9.374125 8.860160 28 C 10.280426 10.050631 3.768628 11.631381 11.428051 29 C 9.401583 8.657413 3.750136 10.671029 10.009295 30 C 10.425302 9.874097 4.258832 11.736599 11.242208 31 C 11.767853 11.088278 5.685660 13.063114 12.444257 32 H 2.762134 3.828103 4.305725 3.979548 4.793992 33 H 4.117596 4.453682 3.625828 5.440116 5.704316 34 H 2.948121 4.201326 4.645726 4.234731 5.203379 35 H 4.561438 3.783873 4.042503 5.577377 4.943094 36 H 3.386649 2.934392 5.317678 4.161645 3.785822 37 H 4.563289 4.567144 4.301582 5.516605 5.516059 38 H 3.950528 2.846106 4.892417 4.996616 4.154606 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636183 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350075 4.695251 7.061101 4.014610 5.210213 43 H 7.542362 8.249845 2.210084 8.887719 9.511550 44 H 5.392704 4.652207 8.082064 5.858642 5.164943 45 H 9.207292 9.450293 2.733279 10.574881 10.795512 46 H 7.330140 6.545265 2.659115 8.569895 7.894937 47 H 11.206140 11.074274 4.641329 12.567700 12.451900 48 H 9.742662 8.743347 4.614766 10.953849 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791828 0.000000 23 C 4.761740 8.799859 0.000000 24 C 7.889481 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204228 8.115818 0.000000 26 C 8.910402 3.019372 11.032936 1.398951 9.209962 27 C 8.126287 3.764534 9.687897 1.398626 8.015495 28 C 9.991188 4.398998 12.128451 2.417414 10.087810 29 C 9.296264 4.943703 10.913607 2.418030 9.005916 30 C 10.170383 5.203059 12.078945 2.792512 9.998606 31 C 11.424557 6.606478 13.343510 4.219359 11.110361 32 H 4.767754 4.222080 4.827319 5.677457 5.908665 33 H 3.239183 3.779414 6.088763 4.654213 3.879717 34 H 2.642704 4.402540 5.188257 5.930532 4.126456 35 H 6.314933 4.844166 5.705710 4.822758 6.493045 36 H 5.973262 5.788578 4.299598 6.342472 6.424443 37 H 6.864157 4.693261 5.910823 5.330226 7.510004 38 H 3.744636 5.589160 5.043350 5.593854 3.222450 39 H 4.669782 7.182502 3.363347 7.317111 4.217494 40 H 4.587830 8.500836 2.156269 9.957262 5.816603 41 H 5.637134 9.353547 2.136792 9.739880 5.278694 42 H 1.077124 6.819295 4.894631 8.231654 3.143080 43 H 7.507747 1.076271 9.767082 2.938355 8.439186 44 H 3.127449 8.503146 5.729772 8.726120 1.077030 45 H 9.004946 2.721327 11.277810 2.156389 9.523166 46 H 7.544311 4.025678 8.785934 2.139168 7.330845 47 H 10.825685 5.057552 13.115254 3.397043 10.980209 48 H 9.665408 5.881908 11.063442 3.397907 9.161394 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799318 6.116873 8.060038 7.491157 8.366736 33 H 5.700657 4.999853 6.807975 6.231116 7.041167 34 H 6.923182 6.443533 8.159170 7.755383 8.531000 35 H 6.172974 4.573600 7.098145 5.754566 6.922992 36 H 7.650991 6.267270 8.691258 7.496011 8.627392 37 H 6.514749 5.462701 7.588479 6.702708 7.674121 38 H 6.891041 5.291618 7.754808 6.369194 7.531028 39 H 8.694444 6.920980 9.574788 7.990993 9.265936 40 H 11.121547 10.208021 12.351318 11.532252 12.544065 41 H 11.112948 9.385154 12.036482 10.454527 11.740958 42 H 9.187417 8.623242 10.347381 9.848518 10.652721 43 H 2.910395 4.307469 4.243380 5.305604 5.282746 44 H 9.823118 8.485916 10.599432 9.368220 10.394072 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358911 3.320354 0.000000 34 H 9.900582 2.562850 1.772888 0.000000 35 H 8.158451 3.051447 4.241227 4.684679 0.000000 36 H 9.896349 2.503583 4.718168 4.514451 1.770872 37 H 8.971604 2.478919 4.893472 4.822192 1.768348 38 H 8.703053 4.021760 2.542108 3.481321 3.451790 39 H 10.411938 4.275008 4.487698 4.651916 3.447658 40 H 13.897051 4.515764 6.118434 4.701825 6.461014 41 H 12.878502 5.762685 6.552193 6.205035 5.489092 42 H 11.953052 4.685817 3.631670 2.541022 6.706782 43 H 6.615913 5.155741 4.595138 5.162638 5.902278 44 H 11.418266 6.842989 4.766720 5.174416 7.102120 45 H 4.570565 6.835341 5.862743 6.895476 6.658340 46 H 4.585395 5.543559 4.556079 5.982338 3.686132 47 H 2.667185 8.938094 7.672339 8.974613 8.124966 48 H 2.667297 8.013400 6.747023 8.315304 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932976 4.791238 0.000000 39 H 3.055450 4.604978 2.384970 0.000000 40 H 4.984589 6.186035 5.968010 4.938623 0.000000 41 H 4.434150 6.199486 4.709913 2.494029 4.285751 42 H 6.207936 6.989141 4.556791 5.337900 4.230147 43 H 6.830526 5.666497 6.564193 8.234044 9.338792 44 H 7.101546 8.264568 3.739660 4.574164 6.584460 45 H 7.986013 6.764732 7.383894 9.193937 11.159227 46 H 5.410231 4.809967 4.430605 5.916715 9.453761 47 H 9.686128 8.518141 8.764744 10.624364 13.251012 48 H 7.716465 7.080947 6.490674 7.973185 11.870881 41 42 43 44 45 41 H 0.000000 42 H 6.128155 0.000000 43 H 10.392407 7.465816 0.000000 44 H 5.474073 4.155702 9.290454 0.000000 45 H 11.551905 9.162394 2.247657 10.213607 0.000000 46 H 8.373073 8.100911 4.775007 7.773838 4.281633 47 H 13.082139 11.136977 4.691917 11.499508 2.448972 48 H 10.396510 10.303196 6.323594 9.415022 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656005264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257810457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2795 2599. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 -0.000003434 -0.000001946 2 9 0.000000482 -0.000003487 -0.000000823 3 9 0.000000155 -0.000000129 -0.000000637 4 8 -0.000000223 0.000001362 0.000000577 5 7 -0.000000907 -0.000002020 0.000003084 6 7 0.000000406 0.000000149 -0.000001517 7 7 -0.000000217 0.000000330 0.000004639 8 7 -0.000000430 -0.000001788 0.000005743 9 7 -0.000000384 0.000005063 0.000000496 10 6 -0.000000101 -0.000000234 0.000000094 11 6 0.000000506 -0.000000864 -0.000002006 12 6 -0.000000242 -0.000001863 0.000001281 13 6 0.000000135 -0.000000324 -0.000000093 14 6 0.000000642 0.000001101 -0.000003111 15 6 0.000000315 -0.000000868 -0.000001693 16 6 0.000000231 -0.000001786 -0.000000801 17 6 -0.000000080 0.000001375 0.000000113 18 6 0.000000469 -0.000000745 -0.000001226 19 6 0.000000250 -0.000001853 -0.000000812 20 6 -0.000000051 0.000001448 -0.000000062 21 6 -0.000000872 -0.000003151 0.000003204 22 6 0.000000406 -0.000002271 -0.000001706 23 6 0.000000131 -0.000000255 -0.000000255 24 6 0.000000136 0.000000538 -0.000000999 25 6 -0.000002134 -0.000001317 0.000004512 26 6 0.000000221 -0.000000062 -0.000000991 27 6 -0.000000052 0.000002443 -0.000000459 28 6 0.000000109 0.000001028 -0.000000591 29 6 -0.000000239 0.000003657 -0.000000214 30 6 -0.000000111 0.000002894 -0.000000144 31 6 -0.000000228 0.000004182 0.000000115 32 1 0.000000680 -0.000001866 -0.000002445 33 1 -0.000000232 -0.000001700 0.000001656 34 1 -0.000000014 -0.000003177 0.000000796 35 1 0.000000480 0.000002233 -0.000002640 36 1 0.000000675 0.000001318 -0.000003271 37 1 0.000001009 0.000000716 -0.000004499 38 1 -0.000000550 0.000001439 0.000001908 39 1 -0.000000240 0.000002617 0.000000414 40 1 0.000000465 -0.000003094 -0.000001112 41 1 -0.000000206 0.000002705 0.000000151 42 1 -0.000000432 -0.000004318 0.000003021 43 1 0.000000547 -0.000003425 -0.000001713 44 1 -0.000001453 0.000000426 0.000006299 45 1 0.000000403 -0.000001550 -0.000001330 46 1 -0.000000050 0.000002996 -0.000000494 47 1 0.000000112 0.000000499 -0.000000675 48 1 -0.000000332 0.000005066 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000086 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= -3.55D-11 DEPred=-2.86D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.95801979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.20914. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.015182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568499 2.601274 2 9 0 -3.556823 -0.948627 1.732526 3 9 0 -6.924185 -0.956219 -1.508403 4 8 0 -0.782470 0.317861 -1.213082 5 7 0 -2.185499 1.986126 0.811767 6 7 0 1.563807 -1.043258 0.235917 7 7 0 -1.977164 2.728109 -0.296805 8 7 0 -3.799955 3.456483 0.806349 9 7 0 8.661256 0.770497 -1.745153 10 6 0 -1.503147 -0.183680 -0.114893 11 6 0 -0.863792 -1.545512 0.272714 12 6 0 -1.377426 0.813508 1.056452 13 6 0 -2.968403 -0.395092 -0.486710 14 6 0 -0.773888 -2.473139 -0.935662 15 6 0 0.492087 -1.363925 0.888185 16 6 0 -3.929417 -0.769884 0.444914 17 6 0 -3.407418 -0.218016 -1.795941 18 6 0 2.656640 -0.934467 1.064365 19 6 0 -5.260754 -0.964993 0.137164 20 6 0 -4.734552 -0.403541 -2.158091 21 6 0 -3.281028 2.423680 1.445425 22 6 0 2.397075 -1.182631 2.384940 23 6 0 -5.637974 -0.774172 -1.179978 24 6 0 3.953437 -0.572927 0.482733 25 6 0 -2.970367 3.596939 -0.251948 26 6 0 5.120783 -0.537327 1.252863 27 6 0 4.031249 -0.254706 -0.876986 28 6 0 6.331886 -0.191467 0.686105 29 6 0 5.237750 0.091813 -1.455187 30 6 0 6.396813 0.125712 -0.674826 31 6 0 7.646047 0.481611 -1.265287 32 1 0 -1.518441 -1.986337 1.025256 33 1 0 -0.334398 1.113612 1.139806 34 1 0 -1.701150 0.378211 1.996722 35 1 0 -0.098822 -2.050051 -1.675106 36 1 0 -1.754766 -2.608250 -1.388313 37 1 0 -0.394656 -3.447285 -0.632383 38 1 0 -1.022504 1.255013 -1.303316 39 1 0 -2.679172 0.066377 -2.540518 40 1 0 -5.972088 -1.251197 0.896152 41 1 0 -5.068094 -0.265299 -3.175514 42 1 0 -3.649141 1.970929 2.350802 43 1 0 3.071647 -1.160889 3.223294 44 1 0 -3.091760 4.355837 -1.006489 45 1 0 5.088237 -0.786800 2.303859 46 1 0 3.129419 -0.282617 -1.469894 47 1 0 7.228736 -0.167682 1.287779 48 1 0 5.289367 0.336990 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.722090 4.673628 0.000000 4 O 4.521024 4.240003 6.279423 0.000000 5 N 4.941991 3.367655 6.041169 2.975166 0.000000 6 N 2.557707 5.335695 8.665808 3.075266 4.854489 7 N 5.853870 4.486858 6.286116 2.841857 1.350139 8 N 7.008947 4.507982 5.881396 4.799402 2.183677 9 N 9.329282 12.819168 15.682587 9.469527 11.210160 10 C 3.787840 2.866301 5.650340 1.406036 2.456087 11 C 2.830141 3.120855 6.344131 2.384609 3.809194 12 C 3.544503 2.883048 6.362150 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954004 4.145852 6.360443 2.804766 4.993115 15 C 1.743645 4.156808 7.804546 2.977956 4.289306 16 C 5.209056 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626496 18 C 2.533757 6.249301 9.920273 4.310751 5.660387 19 C 6.519243 2.334272 2.339866 4.850144 4.315250 20 C 7.350508 4.101348 2.349901 4.127035 4.585656 21 C 5.786130 3.395724 5.781125 4.212472 1.339089 22 C 1.710648 5.994106 10.104221 5.030581 5.789290 23 C 7.460984 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622804 11.064999 5.108631 6.659096 25 C 6.973072 4.994420 6.159756 4.057465 2.083801 26 C 4.693865 8.700580 12.364518 6.454505 7.742360 27 C 4.962489 8.054186 10.996015 4.859289 6.820643 28 C 6.064790 9.972705 13.458236 7.381084 8.792244 29 C 6.276923 9.412149 12.207124 6.029326 7.989501 30 C 6.749112 10.296816 13.390833 7.201997 8.906581 31 C 8.172087 11.684895 14.643023 8.430270 10.160562 32 H 2.789238 2.394175 6.058270 3.295623 4.033734 33 H 3.239427 3.871455 7.397466 2.523899 2.072550 34 H 3.183856 2.296480 6.430140 3.339230 2.055262 35 H 4.385283 4.978238 6.914465 2.507558 5.179718 36 H 4.821286 3.967542 5.428307 3.088396 5.112160 37 H 3.909516 4.672835 7.043264 3.829352 5.900394 38 H 5.132325 4.527155 6.305668 0.971603 2.522035 39 H 6.390084 4.478773 4.486769 2.328692 3.894479 40 H 6.937020 2.573825 2.602957 5.817468 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410793 42 H 5.647601 2.985731 5.847013 4.863301 2.123937 43 H 2.442975 6.797357 11.061081 6.059897 6.584585 44 H 7.926632 5.987972 6.569424 4.656259 3.121360 45 H 4.423410 8.665430 12.603981 6.932125 7.926077 46 H 4.890316 7.443446 10.076218 3.966031 6.213013 47 H 6.762497 10.822936 14.448031 8.406514 9.669193 48 H 7.097246 9.893120 12.322282 6.208016 8.342752 6 7 8 9 10 6 N 0.000000 7 N 5.200526 0.000000 8 N 7.024457 2.251677 0.000000 9 N 7.588684 10.913566 13.000248 0.000000 10 C 3.204395 2.955723 4.401682 10.338437 0.000000 11 C 2.479285 4.452840 5.824583 10.008108 1.553576 12 C 3.573753 2.420059 3.593955 10.422378 1.543451 13 C 4.635001 3.282226 4.147061 11.755476 1.526407 14 C 2.980264 5.376708 6.881286 10.009914 2.539114 15 C 1.294938 4.924037 6.454816 8.844521 2.525886 16 C 5.503992 4.073991 4.243769 12.872226 2.558087 17 C 5.433466 3.601762 4.519729 12.109196 2.540345 18 C 1.375662 6.061302 7.812467 6.845122 4.388412 19 C 6.825724 4.960776 4.704380 14.155472 3.846244 20 C 6.768297 4.568896 4.955922 13.453496 3.829488 21 C 6.079062 2.197296 1.320752 12.471205 3.520480 22 C 2.309125 6.451326 7.900412 7.753214 4.739072 23 C 7.344577 5.142714 5.022176 14.393519 4.310439 24 C 2.447951 6.832023 8.743910 5.378830 5.502997 25 C 6.506010 1.320352 1.352012 12.062880 4.057659 26 C 3.733929 7.965261 9.784143 4.820108 6.772907 27 C 2.819333 6.733114 8.828041 4.820966 5.587072 28 C 4.864442 8.861735 10.769225 3.501764 7.875875 29 C 4.200724 7.768326 9.905335 3.502154 6.878370 30 C 5.055086 8.777178 10.828758 2.586319 7.925820 31 C 6.447673 9.929295 12.006353 1.159471 9.245203 32 H 3.318539 4.917751 5.905719 10.904197 2.133013 33 H 3.012024 2.714614 4.196465 9.453174 2.150165 34 H 3.972525 3.295220 3.911231 11.024290 2.194048 35 H 2.725798 5.315890 7.083637 9.203225 2.808866 36 H 4.012512 5.451383 6.766116 10.956129 2.750172 37 H 3.220073 6.383764 7.831221 10.051740 3.485350 38 H 3.786858 2.023475 4.124487 9.705935 1.926968 39 H 5.190641 3.551321 4.893925 11.390069 2.707253 40 H 7.567619 5.763458 5.185410 15.006615 4.704598 41 H 7.498346 5.176998 5.595987 13.842465 4.699245 42 H 6.382232 3.221592 2.148243 13.029342 3.915007 43 H 3.348409 7.280515 8.624423 7.723952 5.746927 44 H 7.236581 2.096538 2.144005 12.309901 4.891406 45 H 4.094358 8.308907 9.962327 5.620154 7.047018 46 H 2.437110 6.042996 8.196242 5.637911 4.827679 47 H 5.827904 9.779831 11.618880 3.482954 8.843841 48 H 4.827373 7.962468 10.164611 3.483763 7.219917 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874823 3.847591 2.481826 0.000000 16 C 3.166908 3.064926 1.389944 3.842452 4.483199 17 C 3.537176 3.649802 1.392184 3.572274 4.870706 18 C 3.659718 4.396495 5.859852 4.258655 2.213768 19 C 4.437189 4.369026 2.443129 4.853599 5.815355 20 C 4.711230 4.804663 2.431639 4.632972 6.125348 21 C 4.792991 2.523421 3.431670 5.994511 5.375208 22 C 3.902107 4.471724 6.136362 4.769362 2.429429 23 C 5.049563 5.067013 2.784050 5.158053 6.496364 24 C 4.918916 5.538001 6.991660 5.288691 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147542 6.640034 8.275341 6.579069 4.716046 27 C 5.191283 5.842348 7.011929 5.292847 4.107538 28 C 7.333629 7.783355 9.376157 7.637288 5.959761 29 C 6.549450 7.112645 8.277437 6.556575 5.489252 30 C 7.510474 7.994322 9.381572 7.631580 6.287115 31 C 8.882120 9.323288 10.679014 8.929418 7.695622 32 H 1.090509 2.803568 2.630682 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167193 2.623849 34 H 2.715526 1.085537 2.893331 4.193911 3.012338 35 H 2.152612 4.158870 3.519327 1.086965 2.718529 36 H 2.163852 4.222285 2.680274 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727421 38 H 3.217453 2.426808 2.678846 3.754477 3.735706 39 H 3.715920 3.897556 2.124791 3.557360 4.884531 40 H 5.154608 5.039804 3.415750 5.645350 6.465162 41 H 5.586177 5.717901 3.413973 5.322753 6.973968 42 H 4.943883 2.859310 3.756719 6.230382 5.514551 43 H 4.933715 5.328011 7.129711 5.814383 3.485411 44 H 6.436312 4.443282 4.780869 7.211966 7.010665 45 H 6.334655 6.776564 8.535231 6.906717 4.843739 46 H 4.536223 5.281625 6.177599 4.507725 3.699363 47 H 8.271505 8.665002 10.352882 8.619791 6.853694 48 H 7.009064 7.573966 8.532563 6.864849 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742956 0.000000 19 C 1.380302 2.780238 7.971559 0.000000 20 C 2.749197 1.388113 8.080584 2.420807 0.000000 21 C 3.408853 4.183419 6.832149 4.136902 4.805334 22 C 6.630126 7.218198 1.368531 7.983872 8.491538 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885405 7.713657 1.466523 9.229000 9.082060 25 C 4.524880 4.138697 7.343673 5.119424 4.769651 26 C 9.089169 9.062416 2.503048 10.450071 10.429772 27 C 8.086102 7.495305 2.473958 9.374131 8.860173 28 C 10.280423 10.050637 3.768629 11.631379 11.428057 29 C 9.401589 8.657427 3.750136 10.671036 10.009309 30 C 10.425303 9.874107 4.258833 11.736602 11.242219 31 C 11.767855 11.088290 5.685661 13.063118 12.444270 32 H 2.762130 3.828099 4.305724 3.979542 4.793987 33 H 4.117596 4.453683 3.625828 5.440116 5.704317 34 H 2.948119 4.201325 4.645724 4.234729 5.203377 35 H 4.561444 3.783881 4.042499 5.577383 4.943102 36 H 3.386653 2.934388 5.317677 4.161649 3.785819 37 H 4.563286 4.567141 4.301584 5.516601 5.516055 38 H 3.950527 2.846105 4.892426 4.996616 4.154606 39 H 3.342941 1.079637 6.516729 3.859828 2.142817 40 H 2.146574 3.859062 8.636178 1.078875 3.402706 41 H 3.828667 2.159468 8.837187 3.391242 1.079588 42 H 3.350077 4.695252 7.061100 4.014614 5.210214 43 H 7.542359 8.249850 2.210084 8.887715 9.511552 44 H 5.392704 4.652205 8.082070 5.858643 5.164942 45 H 9.207283 9.450293 2.733279 10.574873 10.795512 46 H 7.330149 6.545282 2.659116 8.569905 7.894953 47 H 11.206135 11.074278 4.641329 12.567695 12.451904 48 H 9.742671 8.743364 4.614766 10.953859 10.057259 21 22 23 24 25 21 C 0.000000 22 C 6.791835 0.000000 23 C 4.761742 8.799858 0.000000 24 C 7.889481 2.532270 9.736543 0.000000 25 C 2.086654 7.655514 5.204227 8.115824 0.000000 26 C 8.910391 3.019371 11.032936 1.398951 9.209958 27 C 8.126300 3.764535 9.687906 1.398626 8.015515 28 C 9.991180 4.398998 12.128453 2.417414 10.087808 29 C 9.296275 4.943704 10.913618 2.418031 9.005936 30 C 10.170385 5.203059 12.078952 2.792512 9.998615 31 C 11.424560 6.606479 13.343519 4.219360 11.110373 32 H 4.767757 4.222079 4.827313 5.677456 5.908664 33 H 3.239183 3.779423 6.088764 4.654212 3.879719 34 H 2.642704 4.402544 5.188255 5.930530 4.126456 35 H 6.314935 4.844160 5.705718 4.822755 6.493045 36 H 5.973262 5.788576 4.299599 6.342471 6.424436 37 H 6.864158 4.693257 5.910818 5.330229 7.510001 38 H 3.744635 5.589173 5.043349 5.593865 3.222447 39 H 4.669781 7.182509 3.363347 7.317121 4.217490 40 H 4.587834 8.500829 2.156269 9.957260 5.816604 41 H 5.637135 9.353550 2.136792 9.739889 5.278691 42 H 1.077124 6.819299 4.894634 8.231651 3.143079 43 H 7.507759 1.076270 9.767080 2.938355 8.439205 44 H 3.127449 8.503160 5.729773 8.726127 1.077030 45 H 9.004926 2.721325 11.277805 2.156389 9.523152 46 H 7.544333 4.025679 8.785947 2.139168 7.330876 47 H 10.825671 5.057551 13.115254 3.397043 10.980202 48 H 9.665428 5.881909 11.063456 3.397907 9.161423 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060038 7.491156 8.366736 33 H 5.700648 4.999862 6.807968 6.231123 7.041168 34 H 6.923172 6.443538 8.159162 7.755388 8.530999 35 H 6.172975 4.573593 7.098145 5.754559 6.922989 36 H 7.650994 6.267264 8.691260 7.496005 8.627390 37 H 6.514759 5.462695 7.588487 6.702703 7.674123 38 H 6.891045 5.291638 7.754815 6.369213 7.531041 39 H 8.694452 6.920996 9.574797 7.991010 9.265950 40 H 11.121540 10.208025 12.351313 11.532257 12.544065 41 H 11.112954 9.385169 12.036490 10.454543 11.740972 42 H 9.187404 8.623251 10.347371 9.848526 10.652720 43 H 2.910393 4.307470 4.243379 5.305606 5.282747 44 H 9.823115 8.485938 10.599432 9.368242 10.394084 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358912 3.320356 0.000000 34 H 9.900581 2.562853 1.772888 0.000000 35 H 8.158448 3.051447 4.241224 4.684680 0.000000 36 H 9.896346 2.503585 4.718166 4.514453 1.770872 37 H 8.971606 2.478917 4.893472 4.822193 1.768348 38 H 8.703067 4.021759 2.542111 3.481321 3.451791 39 H 10.411954 4.275006 4.487700 4.651915 3.447667 40 H 13.897052 4.515758 6.118434 4.701822 6.461020 41 H 12.878518 5.762679 6.552195 6.205033 5.489100 42 H 11.953052 4.685820 3.631670 2.541022 6.706785 43 H 6.615913 5.155739 4.595153 5.162645 5.902271 44 H 11.418280 6.842988 4.766722 5.174416 7.102120 45 H 4.570565 6.835343 5.862727 6.895460 6.658345 46 H 4.585395 5.543558 4.556097 5.982351 3.686119 47 H 2.667186 8.938094 7.672328 8.974601 8.124968 48 H 2.667297 8.013399 6.747036 8.315313 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932968 4.791237 0.000000 39 H 3.055443 4.604977 2.384968 0.000000 40 H 4.984594 6.186030 5.968009 4.938623 0.000000 41 H 4.434146 6.199482 4.709912 2.494028 4.285751 42 H 6.207940 6.989142 4.556790 5.337899 4.230151 43 H 6.830522 5.666490 6.564210 8.234053 9.338784 44 H 7.101538 8.264565 3.739657 4.574160 6.584463 45 H 7.986020 6.764749 7.383893 9.193941 11.159216 46 H 5.410220 4.809954 4.430634 5.916735 9.453769 47 H 9.686132 8.518153 8.764747 10.624372 13.251005 48 H 7.716456 7.080937 6.490698 7.973206 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128156 0.000000 43 H 10.392411 7.465824 0.000000 44 H 5.474071 4.155702 9.290475 0.000000 45 H 11.551907 9.162372 2.247652 10.213593 0.000000 46 H 8.373091 8.100930 4.775010 7.773871 4.281634 47 H 13.082146 11.136961 4.691915 11.499501 2.448971 48 H 10.396531 10.303212 6.323596 9.415054 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650753718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252559040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2795 2599. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003178 -0.000001986 2 9 0.000000399 -0.000003484 -0.000000806 3 9 0.000000175 -0.000000135 -0.000000639 4 8 -0.000000222 0.000001438 0.000000657 5 7 -0.000000507 -0.000001564 0.000003070 6 7 0.000000258 -0.000000032 -0.000001337 7 7 -0.000001238 -0.000000581 0.000003485 8 7 -0.000001550 -0.000002883 0.000004834 9 7 -0.000000438 0.000005050 0.000000520 10 6 -0.000000100 -0.000000315 0.000000027 11 6 0.000000528 -0.000000761 -0.000001876 12 6 -0.000000184 -0.000001994 0.000001336 13 6 0.000000094 -0.000000254 -0.000000149 14 6 0.000000672 0.000001077 -0.000003145 15 6 0.000000503 -0.000001088 -0.000001895 16 6 0.000000284 -0.000001839 -0.000000673 17 6 -0.000000174 0.000001378 0.000000033 18 6 0.000000440 -0.000000562 -0.000001359 19 6 0.000000212 -0.000001870 -0.000000757 20 6 -0.000000001 0.000001452 -0.000000033 21 6 -0.000000660 -0.000002767 0.000003850 22 6 0.000000525 -0.000002468 -0.000001686 23 6 0.000000091 -0.000000180 -0.000000439 24 6 0.000000165 0.000000625 -0.000000945 25 6 -0.000000438 -0.000000092 0.000005777 26 6 0.000000201 -0.000000191 -0.000001005 27 6 -0.000000071 0.000002545 -0.000000475 28 6 0.000000079 0.000001032 -0.000000514 29 6 -0.000000249 0.000003601 -0.000000208 30 6 -0.000000181 0.000002883 -0.000000195 31 6 -0.000000094 0.000004236 0.000000073 32 1 0.000000696 -0.000001849 -0.000002442 33 1 -0.000000306 -0.000001636 0.000001612 34 1 0.000000030 -0.000003233 0.000000821 35 1 0.000000470 0.000002228 -0.000002625 36 1 0.000000673 0.000001308 -0.000003251 37 1 0.000001014 0.000000734 -0.000004510 38 1 -0.000000500 0.000001493 0.000001915 39 1 -0.000000249 0.000002587 0.000000442 40 1 0.000000443 -0.000003099 -0.000001078 41 1 -0.000000214 0.000002701 0.000000192 42 1 -0.000000470 -0.000004327 0.000003106 43 1 0.000000588 -0.000003389 -0.000001663 44 1 -0.000001506 0.000000362 0.000006275 45 1 0.000000404 -0.000001536 -0.000001356 46 1 -0.000000048 0.000002977 -0.000000486 47 1 0.000000161 0.000000523 -0.000000661 48 1 -0.000000322 0.000005077 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000064 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= 1.36D-12 DEPred=-6.02D-12 R=-2.27D-01 Trust test=-2.27D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.14849781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 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0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13292 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.967364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568433 2.601302 2 9 0 -3.556840 -0.948638 1.732518 3 9 0 -6.924163 -0.956237 -1.508451 4 8 0 -0.782460 0.317874 -1.213053 5 7 0 -2.185524 1.986128 0.811778 6 7 0 1.563813 -1.043260 0.235930 7 7 0 -1.977172 2.728117 -0.296787 8 7 0 -3.800000 3.456462 0.806328 9 7 0 8.661256 0.770451 -1.745195 10 6 0 -1.503147 -0.183673 -0.114874 11 6 0 -0.863788 -1.545502 0.272739 12 6 0 -1.377446 0.813516 1.056472 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773881 -2.473134 -0.935632 15 6 0 0.492092 -1.363906 0.888206 16 6 0 -3.929420 -0.769894 0.444902 17 6 0 -3.407398 -0.218013 -1.795945 18 6 0 2.656648 -0.934450 1.064374 19 6 0 -5.260752 -0.965009 0.137136 20 6 0 -4.734527 -0.403544 -2.158110 21 6 0 -3.281074 2.423665 1.445413 22 6 0 2.397083 -1.182578 2.384956 23 6 0 -5.637958 -0.774185 -1.180009 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970382 3.596940 -0.251944 26 6 0 5.120805 -0.537387 1.252840 27 6 0 4.031238 -0.254659 -0.876978 28 6 0 6.331907 -0.191538 0.686072 29 6 0 5.237737 0.091850 -1.455189 30 6 0 6.396816 0.125689 -0.674849 31 6 0 7.646048 0.481577 -1.265321 32 1 0 -1.518434 -1.986325 1.025284 33 1 0 -0.334421 1.113628 1.139838 34 1 0 -1.701177 0.378216 1.996739 35 1 0 -0.098824 -2.050043 -1.675082 36 1 0 -1.754761 -2.608258 -1.388276 37 1 0 -0.394637 -3.447275 -0.632350 38 1 0 -1.022493 1.255026 -1.303288 39 1 0 -2.679144 0.066387 -2.540512 40 1 0 -5.972093 -1.251220 0.896115 41 1 0 -5.068058 -0.265299 -3.175536 42 1 0 -3.649204 1.970904 2.350777 43 1 0 3.071654 -1.160810 3.223310 44 1 0 -3.091767 4.355840 -1.006483 45 1 0 5.088273 -0.786904 2.303826 46 1 0 3.129395 -0.282525 -1.469870 47 1 0 7.228769 -0.167801 1.287729 48 1 0 5.289340 0.337064 -2.506093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521000 4.240003 6.279422 0.000000 5 N 4.941969 3.367658 6.041165 2.975165 0.000000 6 N 2.557707 5.335711 8.665805 3.075262 4.854515 7 N 5.853839 4.486865 6.286121 2.841858 1.350139 8 N 7.008929 4.507977 5.881370 4.799394 2.183677 9 N 9.329283 12.819190 15.682564 9.469518 11.210202 10 C 3.787828 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344133 2.384610 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822972 14 C 3.954015 4.145838 6.360430 2.804774 4.993115 15 C 1.743646 4.156821 7.804550 2.977945 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310737 5.660407 19 C 6.519260 2.334272 2.339866 4.850144 4.315249 20 C 7.350513 4.101348 2.349901 4.127034 4.585650 21 C 5.786117 3.395718 5.781103 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030558 5.789289 23 C 7.460996 3.583894 1.339904 4.976901 4.848282 24 C 3.971891 7.622827 11.064993 5.108619 6.659125 25 C 6.973044 4.994427 6.159758 4.057464 2.083800 26 C 4.693867 8.700617 12.364523 6.454505 7.742423 27 C 4.962487 8.054191 10.995990 4.859262 6.820642 28 C 6.064792 9.972741 13.458235 7.381083 8.792307 29 C 6.276922 9.412156 12.207094 6.029302 7.989508 30 C 6.749112 10.296837 13.390816 7.201986 8.906618 31 C 8.172087 11.684916 14.643001 8.430260 10.160602 32 H 2.789245 2.394175 6.058284 3.295625 4.033729 33 H 3.239392 3.871458 7.397464 2.523897 2.072549 34 H 3.183845 2.296484 6.430141 3.339230 2.055263 35 H 4.385295 4.978223 6.914436 2.507560 5.179716 36 H 4.821295 3.967516 5.428291 3.088417 5.112160 37 H 3.909535 4.672827 7.043262 3.829356 5.900394 38 H 5.132294 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937041 2.573825 2.602958 5.817468 4.982533 41 H 8.298028 5.180707 2.588763 4.749503 5.410786 42 H 5.647599 2.985716 5.846979 4.863293 2.123937 43 H 2.442975 6.797383 11.061093 6.059870 6.584575 44 H 7.926601 5.987980 6.569429 4.656259 3.121360 45 H 4.423413 8.665479 12.603997 6.932134 7.926161 46 H 4.890311 7.443435 10.076181 3.965986 6.212976 47 H 6.762500 10.822980 14.448036 8.406520 9.669274 48 H 7.097244 9.893117 12.322240 6.207985 8.342738 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588683 10.913592 13.000301 0.000000 10 C 3.204402 2.955726 4.401674 10.338442 0.000000 11 C 2.479283 4.452843 5.824578 10.008104 1.553577 12 C 3.573780 2.420058 3.593955 10.422414 1.543450 13 C 4.635003 3.282230 4.147045 11.755471 1.526406 14 C 2.980253 5.376713 6.881274 10.009897 2.539114 15 C 1.294938 4.924035 6.454820 8.844520 2.525885 16 C 5.503999 4.073998 4.243756 12.872230 2.558086 17 C 5.433460 3.601764 4.519705 12.109172 2.540344 18 C 1.375662 6.061307 7.812490 6.845122 4.388414 19 C 6.825728 4.960783 4.704362 14.155468 3.846244 20 C 6.768290 4.568898 4.955893 13.453467 3.829487 21 C 6.079091 2.197296 1.320751 12.471260 3.520473 22 C 2.309125 6.451309 7.900417 7.753214 4.739066 23 C 7.344575 5.142718 5.022151 14.393500 4.310438 24 C 2.447950 6.832038 8.743945 5.378830 5.503002 25 C 6.506028 1.320352 1.352013 12.062912 4.057660 26 C 3.733926 7.965309 9.784220 4.820108 6.772924 27 C 2.819334 6.733095 8.828036 4.820967 5.587061 28 C 4.864440 8.861783 10.769303 3.501764 7.875889 29 C 4.200723 7.768315 9.905340 3.502155 6.878362 30 C 5.055084 8.777200 10.828804 2.586319 7.925824 31 C 6.447672 9.929319 12.006402 1.159471 9.245207 32 H 3.318538 4.917751 5.905710 10.904194 2.133013 33 H 3.012060 2.714608 4.196467 9.453221 2.150165 34 H 3.972556 3.295220 3.911232 11.024334 2.194048 35 H 2.725792 5.315891 7.083621 9.203212 2.808862 36 H 4.012505 5.451396 6.766101 10.956116 2.750177 37 H 3.220050 6.383767 7.831212 10.051708 3.485351 38 H 3.786858 2.023476 4.124481 9.705931 1.926969 39 H 5.190630 3.551320 4.893901 11.390036 2.707253 40 H 7.567626 5.763465 5.185395 15.006618 4.704597 41 H 7.498336 5.176998 5.595955 13.842425 4.699245 42 H 6.382265 3.221592 2.148243 13.029409 3.914997 43 H 3.348408 7.280487 8.624421 7.723954 5.746919 44 H 7.236595 2.096538 2.144005 12.309925 4.891407 45 H 4.094353 8.308976 9.962432 5.620155 7.047043 46 H 2.437113 6.042940 8.196195 5.637912 4.827652 47 H 5.827901 9.779897 11.618983 3.482953 8.843862 48 H 4.827374 7.962435 10.164590 3.483764 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483206 17 C 3.537179 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396516 5.859854 4.258650 2.213768 19 C 4.437190 4.369027 2.443129 4.853584 5.815362 20 C 4.711233 4.804661 2.431639 4.632966 6.125347 21 C 4.792986 2.523421 3.431655 5.994499 5.375216 22 C 3.902108 4.471724 6.136364 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158041 6.496368 24 C 4.918914 5.538030 6.991660 5.288680 3.573656 25 C 5.581912 3.463647 3.998930 6.491367 6.156189 26 C 6.147540 6.640087 8.275353 6.579046 4.716045 27 C 5.191281 5.842353 7.011912 5.292848 4.107537 28 C 7.333626 7.783408 9.376166 7.637265 5.959760 29 C 6.549447 7.112657 8.277421 6.556571 5.489251 30 C 7.510470 7.994355 9.381568 7.631564 6.287114 31 C 8.882116 9.323323 10.679009 8.929402 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715527 1.085537 2.893332 4.193909 3.012352 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754485 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154608 5.039805 3.415750 5.645332 6.465172 41 H 5.586181 5.717898 3.413973 5.322750 6.973966 42 H 4.943875 2.859311 3.756696 6.230364 5.514562 43 H 4.933716 5.328005 7.129711 5.814390 3.485412 44 H 6.436314 4.443281 4.780873 7.211969 7.010662 45 H 6.334651 6.776632 8.535252 6.906685 4.843737 46 H 4.536221 5.281602 6.177567 4.507742 3.699361 47 H 8.271501 8.665067 10.352897 8.619762 6.853693 48 H 7.009062 7.573963 8.532536 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408840 4.183398 6.832178 4.136885 4.805310 22 C 6.630139 7.218193 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713644 1.466523 9.229006 9.082046 25 C 4.524885 4.138694 7.343681 5.119429 4.769648 26 C 9.089191 9.062413 2.503048 10.450090 10.429768 27 C 8.086093 7.495275 2.473957 9.374118 8.860141 28 C 10.280442 10.050630 3.768628 11.631393 11.428047 29 C 9.401580 8.657395 3.750135 10.671022 10.009274 30 C 10.425308 9.874087 4.258832 11.736602 11.242195 31 C 11.767859 11.088267 5.685661 13.063115 12.444242 32 H 2.762137 3.828112 4.305725 3.979552 4.794001 33 H 4.117597 4.453680 3.625853 5.440117 5.704314 34 H 2.948121 4.201325 4.645755 4.234731 5.203377 35 H 4.561423 3.783860 4.042498 5.577358 4.943077 36 H 3.386631 2.934395 5.317673 4.161625 3.785818 37 H 4.563281 4.567145 4.301569 5.516595 5.516057 38 H 3.950531 2.846107 4.892413 4.996620 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828666 2.159468 8.837176 3.391242 1.079588 42 H 3.350053 4.695225 7.061138 4.014583 5.210181 43 H 7.542374 8.249842 2.210084 8.887733 9.511550 44 H 5.392711 4.652205 8.082073 5.858651 5.164943 45 H 9.207316 9.450300 2.733279 10.574903 10.795519 46 H 7.330126 6.545238 2.659114 8.569878 7.894909 47 H 11.206161 11.074277 4.641329 12.567718 12.451901 48 H 9.742652 8.743321 4.614765 10.953835 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761720 8.799865 0.000000 24 C 7.889522 2.532270 9.736539 0.000000 25 C 2.086653 7.655502 5.204229 8.115842 0.000000 26 C 8.910470 3.019374 11.032942 1.398951 9.210014 27 C 8.126304 3.764533 9.687883 1.398626 8.015496 28 C 9.991260 4.399000 12.128454 2.417414 10.087865 29 C 9.296289 4.943703 10.913591 2.418031 9.005925 30 C 10.170435 5.203060 12.078938 2.792512 9.998642 31 C 11.424613 6.606480 13.343502 4.219359 11.110401 32 H 4.767747 4.222083 4.827326 5.677456 5.908664 33 H 3.239187 3.779417 6.088762 4.654250 3.879715 34 H 2.642706 4.402559 5.188256 5.930567 4.126456 35 H 6.314923 4.844167 5.705691 4.822749 6.493041 36 H 5.973246 5.788579 4.299584 6.342463 6.424443 37 H 6.864149 4.693259 5.910817 5.330205 7.510002 38 H 3.744630 5.589146 5.043353 5.593855 3.222446 39 H 4.669761 7.182494 3.363348 7.317099 4.217484 40 H 4.587820 8.500850 2.156270 9.957271 5.816611 41 H 5.637109 9.353545 2.136792 9.739869 5.278686 42 H 1.077124 6.819325 4.894600 8.231702 3.143079 43 H 7.507765 1.076271 9.767089 2.938355 8.439181 44 H 3.127448 8.503141 5.729778 8.726138 1.077030 45 H 9.005031 2.721331 11.277823 2.156389 9.523233 46 H 7.544299 4.025674 8.785911 2.139168 7.330817 47 H 10.825773 5.057556 13.115262 3.397044 10.980280 48 H 9.665418 5.881907 11.063418 3.397907 9.161386 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700712 4.999873 6.808031 6.231143 7.041212 34 H 6.923233 6.443552 8.159222 7.755408 8.531040 35 H 6.172956 4.573597 7.098126 5.754559 6.922978 36 H 7.650974 6.267267 8.691239 7.496005 8.627378 37 H 6.514713 5.462692 7.588441 6.702693 7.674093 38 H 6.891055 5.291605 7.754824 6.369186 7.531035 39 H 8.694439 6.920957 9.574780 7.990969 9.265920 40 H 11.121564 10.208017 12.351334 11.532248 12.544071 41 H 11.112942 9.385130 12.036472 10.454500 11.740939 42 H 9.187494 8.623266 10.347462 9.848550 10.652781 43 H 2.910400 4.307467 4.243385 5.305603 5.282748 44 H 9.823164 8.485910 10.599482 9.368222 10.394103 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358958 3.320348 0.000000 34 H 9.900624 2.562845 1.772888 0.000000 35 H 8.158435 3.051447 4.241237 4.684682 0.000000 36 H 9.896333 2.503582 4.718173 4.514447 1.770872 37 H 8.971574 2.478920 4.893476 4.822192 1.768347 38 H 8.703061 4.021760 2.542105 3.481320 3.451793 39 H 10.411921 4.275017 4.487696 4.651914 3.447651 40 H 13.897056 4.515766 6.118435 4.701825 6.460995 41 H 12.878480 5.762694 6.552191 6.205033 5.489076 42 H 11.953116 4.685805 3.631677 2.541024 6.706769 43 H 6.615915 5.155744 4.595136 5.162654 5.902280 44 H 11.418301 6.842990 4.766717 5.174416 7.102117 45 H 4.570566 6.835338 5.862807 6.895538 6.658319 46 H 4.585395 5.543558 4.556077 5.982340 3.686141 47 H 2.667186 8.938091 7.672404 8.974674 8.124944 48 H 2.667297 8.013398 6.747041 8.315319 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791241 0.000000 39 H 3.055464 4.604984 2.384970 0.000000 40 H 4.984564 6.186023 5.968013 4.938624 0.000000 41 H 4.434151 6.199486 4.709915 2.494029 4.285751 42 H 6.207911 6.989128 4.556784 5.337875 4.230123 43 H 6.830528 5.666499 6.564175 8.234035 9.338810 44 H 7.101550 8.264568 3.739657 4.574157 6.584473 45 H 7.985991 6.764688 7.383915 9.193938 11.159253 46 H 5.410237 4.809977 4.430574 5.916684 9.453747 47 H 9.686105 8.518096 8.764766 10.624360 13.251034 48 H 7.716463 7.080941 6.490658 7.973155 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392405 7.465847 0.000000 44 H 5.474070 4.155701 9.290444 0.000000 45 H 11.551906 9.162489 2.247667 10.213668 0.000000 46 H 8.373042 8.100906 4.775003 7.773803 4.281633 47 H 13.082133 11.137074 4.691923 11.499574 2.448973 48 H 10.396475 10.303213 6.323592 9.415007 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652606310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254411377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1610. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003454 -0.000002149 2 9 0.000000387 -0.000003445 -0.000000984 3 9 0.000000109 -0.000000150 -0.000000585 4 8 -0.000000182 0.000001341 0.000000630 5 7 -0.000000604 -0.000002025 0.000002958 6 7 0.000000410 0.000000242 -0.000001464 7 7 -0.000000481 0.000000384 0.000004605 8 7 -0.000000332 -0.000001485 0.000005558 9 7 -0.000000468 0.000005135 0.000000497 10 6 0.000000151 -0.000000351 -0.000000076 11 6 0.000000419 -0.000000453 -0.000001902 12 6 -0.000000278 -0.000001776 0.000001342 13 6 -0.000000011 -0.000000324 -0.000000204 14 6 0.000000673 0.000000937 -0.000003200 15 6 0.000000490 -0.000000953 -0.000001613 16 6 0.000000224 -0.000001917 -0.000000401 17 6 -0.000000058 0.000001349 0.000000161 18 6 0.000000210 -0.000000717 -0.000001390 19 6 0.000000375 -0.000001816 -0.000000737 20 6 -0.000000172 0.000001399 -0.000000036 21 6 -0.000000851 -0.000003376 0.000003478 22 6 0.000000559 -0.000002383 -0.000001618 23 6 0.000000168 -0.000000150 -0.000000608 24 6 0.000000255 0.000000587 -0.000000915 25 6 -0.000002152 -0.000001342 0.000004438 26 6 0.000000227 -0.000000099 -0.000001035 27 6 0.000000011 0.000002450 -0.000000542 28 6 0.000000024 0.000001082 -0.000000594 29 6 -0.000000193 0.000003601 -0.000000152 30 6 -0.000000184 0.000002964 -0.000000209 31 6 -0.000000210 0.000004024 0.000000201 32 1 0.000000646 -0.000001903 -0.000002398 33 1 -0.000000279 -0.000001661 0.000001705 34 1 -0.000000013 -0.000003279 0.000000798 35 1 0.000000491 0.000002254 -0.000002658 36 1 0.000000688 0.000001336 -0.000003262 37 1 0.000001005 0.000000734 -0.000004510 38 1 -0.000000544 0.000001352 0.000001953 39 1 -0.000000269 0.000002592 0.000000444 40 1 0.000000411 -0.000003106 -0.000001085 41 1 -0.000000179 0.000002706 0.000000179 42 1 -0.000000459 -0.000004359 0.000003109 43 1 0.000000594 -0.000003392 -0.000001688 44 1 -0.000001447 0.000000413 0.000006308 45 1 0.000000407 -0.000001513 -0.000001338 46 1 -0.000000054 0.000002955 -0.000000516 47 1 0.000000130 0.000000545 -0.000000658 48 1 -0.000000332 0.000005046 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000085 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= 4.14D-11 DEPred=-3.97D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.96560457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Quartic linear search produced a step of -0.78778. Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 -0.00000 0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.13860 0.00000 -0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 -0.00000 0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 -0.00000 0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 -0.00000 0.00000 2.08338 A62 2.13245 -0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 -0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 -0.00000 0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 -0.00000 0.00000 2.09206 A81 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 -0.00000 0.00000 -0.00000 -3.13001 D3 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D4 3.13732 -0.00000 0.00000 0.00000 0.00001 3.13732 D5 -2.88623 -0.00000 -0.00000 0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 0.00000 -0.00000 -0.80931 D7 1.31352 0.00000 -0.00000 0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 -0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 -0.00001 0.00000 -0.00000 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-3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.595721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568500 2.601275 2 9 0 -3.556823 -0.948626 1.732526 3 9 0 -6.924186 -0.956214 -1.508402 4 8 0 -0.782470 0.317858 -1.213082 5 7 0 -2.185496 1.986125 0.811766 6 7 0 1.563806 -1.043260 0.235918 7 7 0 -1.977159 2.728108 -0.296807 8 7 0 -3.799954 3.456479 0.806344 9 7 0 8.661253 0.770502 -1.745153 10 6 0 -1.503146 -0.183682 -0.114894 11 6 0 -0.863793 -1.545514 0.272715 12 6 0 -1.377424 0.813507 1.056451 13 6 0 -2.968403 -0.395093 -0.486710 14 6 0 -0.773889 -2.473142 -0.935661 15 6 0 0.492086 -1.363928 0.888185 16 6 0 -3.929418 -0.769884 0.444915 17 6 0 -3.407418 -0.218017 -1.795941 18 6 0 2.656640 -0.934467 1.064366 19 6 0 -5.260754 -0.964991 0.137165 20 6 0 -4.734553 -0.403540 -2.158090 21 6 0 -3.281027 2.423677 1.445422 22 6 0 2.397075 -1.182632 2.384940 23 6 0 -5.637975 -0.774170 -1.179976 24 6 0 3.953436 -0.572926 0.482734 25 6 0 -2.970360 3.596941 -0.251948 26 6 0 5.120783 -0.537328 1.252863 27 6 0 4.031247 -0.254703 -0.876985 28 6 0 6.331885 -0.191467 0.686105 29 6 0 5.237747 0.091818 -1.455186 30 6 0 6.396811 0.125715 -0.674826 31 6 0 7.646045 0.481616 -1.265288 32 1 0 -1.518442 -1.986338 1.025257 33 1 0 -0.334396 1.113610 1.139804 34 1 0 -1.701148 0.378210 1.996722 35 1 0 -0.098821 -2.050056 -1.675104 36 1 0 -1.754767 -2.608252 -1.388312 37 1 0 -0.394660 -3.447289 -0.632380 38 1 0 -1.022501 1.255011 -1.303317 39 1 0 -2.679172 0.066376 -2.540518 40 1 0 -5.972089 -1.251194 0.896153 41 1 0 -5.068095 -0.265297 -3.175513 42 1 0 -3.649143 1.970925 2.350796 43 1 0 3.071646 -1.160889 3.223295 44 1 0 -3.091752 4.355839 -1.006488 45 1 0 5.088238 -0.786803 2.303858 46 1 0 3.129416 -0.282613 -1.469892 47 1 0 7.228736 -0.167683 1.287778 48 1 0 5.289363 0.336997 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.722090 4.673629 0.000000 4 O 4.521024 4.240003 6.279423 0.000000 5 N 4.941989 3.367655 6.041169 2.975165 0.000000 6 N 2.557707 5.335695 8.665809 3.075265 4.854487 7 N 5.853868 4.486859 6.286117 2.841856 1.350139 8 N 7.008945 4.507980 5.881389 4.799400 2.183677 9 N 9.329283 12.819167 15.682586 9.469524 11.210154 10 C 3.787839 2.866302 5.650340 1.406036 2.456087 11 C 2.830141 3.120855 6.344132 2.384610 3.809193 12 C 3.544501 2.883049 6.362150 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954004 4.145853 6.360445 2.804767 4.993115 15 C 1.743645 4.156808 7.804547 2.977956 4.289305 16 C 5.209056 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626496 18 C 2.533757 6.249301 9.920273 4.310750 5.660384 19 C 6.519243 2.334272 2.339866 4.850144 4.315250 20 C 7.350508 4.101348 2.349901 4.127034 4.585655 21 C 5.786128 3.395721 5.781120 4.212471 1.339089 22 C 1.710648 5.994106 10.104221 5.030581 5.789288 23 C 7.460984 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622803 11.064998 5.108629 6.659091 25 C 6.973069 4.994422 6.159759 4.057465 2.083800 26 C 4.693865 8.700580 12.364518 6.454504 7.742357 27 C 4.962489 8.054184 10.996014 4.859286 6.820637 28 C 6.064790 9.972705 13.458236 7.381082 8.792240 29 C 6.276923 9.412147 12.207122 6.029322 7.989494 30 C 6.749112 10.296814 13.390832 7.201994 8.906575 31 C 8.172087 11.684894 14.643022 8.430267 10.160556 32 H 2.789239 2.394175 6.058271 3.295624 4.033733 33 H 3.239425 3.871456 7.397465 2.523899 2.072550 34 H 3.183854 2.296481 6.430140 3.339230 2.055263 35 H 4.385282 4.978239 6.914469 2.507559 5.179719 36 H 4.821287 3.967543 5.428309 3.088395 5.112159 37 H 3.909517 4.672834 7.043265 3.829353 5.900394 38 H 5.132324 4.527156 6.305669 0.971603 2.522035 39 H 6.390084 4.478773 4.486769 2.328692 3.894478 40 H 6.937020 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749503 5.410792 42 H 5.647600 2.985726 5.847005 4.863299 2.123937 43 H 2.442975 6.797356 11.061081 6.059897 6.584582 44 H 7.926630 5.987974 6.569428 4.656259 3.121360 45 H 4.423410 8.665430 12.603981 6.932125 7.926076 46 H 4.890315 7.443444 10.076216 3.966027 6.213005 47 H 6.762498 10.822936 14.448031 8.406513 9.669190 48 H 7.097246 9.893117 12.322279 6.208012 8.342743 6 7 8 9 10 6 N 0.000000 7 N 5.200524 0.000000 8 N 7.024455 2.251677 0.000000 9 N 7.588684 10.913558 13.000242 0.000000 10 C 3.204394 2.955724 4.401679 10.338435 0.000000 11 C 2.479285 4.452840 5.824581 10.008108 1.553577 12 C 3.573750 2.420059 3.593955 10.422374 1.543450 13 C 4.635000 3.282226 4.147056 11.755475 1.526407 14 C 2.980264 5.376709 6.881283 10.009915 2.539114 15 C 1.294938 4.924036 6.454815 8.844521 2.525886 16 C 5.503992 4.073992 4.243764 12.872225 2.558087 17 C 5.433466 3.601763 4.519723 12.109194 2.540345 18 C 1.375662 6.061298 7.812464 6.845122 4.388411 19 C 6.825724 4.960777 4.704374 14.155470 3.846244 20 C 6.768297 4.568896 4.955915 13.453494 3.829488 21 C 6.079060 2.197296 1.320752 12.471200 3.520478 22 C 2.309125 6.451323 7.900411 7.753214 4.739071 23 C 7.344577 5.142714 5.022169 14.393518 4.310439 24 C 2.447951 6.832018 8.743906 5.378831 5.502996 25 C 6.506008 1.320352 1.352012 12.062870 4.057660 26 C 3.733929 7.965257 9.784141 4.820109 6.772906 27 C 2.819333 6.733106 8.828034 4.820966 5.587069 28 C 4.864442 8.861729 10.769222 3.501764 7.875873 29 C 4.200723 7.768317 9.905328 3.502154 6.878367 30 C 5.055086 8.777171 10.828753 2.586319 7.925818 31 C 6.447674 9.929287 12.006347 1.159471 9.245201 32 H 3.318539 4.917751 5.905716 10.904197 2.133013 33 H 3.012021 2.714613 4.196466 9.453169 2.150165 34 H 3.972522 3.295220 3.911231 11.024286 2.194048 35 H 2.725798 5.315891 7.083636 9.203226 2.808867 36 H 4.012512 5.451383 6.766112 10.956130 2.750172 37 H 3.220076 6.383764 7.831218 10.051745 3.485350 38 H 3.786856 2.023475 4.124485 9.705929 1.926968 39 H 5.190641 3.551321 4.893919 11.390067 2.707253 40 H 7.567619 5.763459 5.185404 15.006613 4.704598 41 H 7.498346 5.176998 5.595979 13.842464 4.699245 42 H 6.382230 3.221592 2.148243 13.029339 3.915005 43 H 3.348409 7.280512 8.624421 7.723953 5.746927 44 H 7.236578 2.096538 2.144005 12.309890 4.891407 45 H 4.094358 8.308904 9.962327 5.620154 7.047018 46 H 2.437110 6.042986 8.196233 5.637911 4.827675 47 H 5.827904 9.779827 11.618878 3.482954 8.843840 48 H 4.827373 7.962457 10.164602 3.483763 7.219914 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055444 0.000000 15 C 1.500062 2.874822 3.847591 2.481826 0.000000 16 C 3.166909 3.064926 1.389944 3.842452 4.483199 17 C 3.537176 3.649802 1.392184 3.572275 4.870706 18 C 3.659718 4.396492 5.859852 4.258656 2.213768 19 C 4.437189 4.369027 2.443129 4.853601 5.815355 20 C 4.711231 4.804663 2.431639 4.632974 6.125348 21 C 4.792990 2.523421 3.431666 5.994509 5.375207 22 C 3.902107 4.471722 6.136362 4.769362 2.429429 23 C 5.049564 5.067013 2.784050 5.158055 6.496365 24 C 4.918916 5.537997 6.991659 5.288692 3.573656 25 C 5.581912 3.463648 3.998931 6.491368 6.156188 26 C 6.147542 6.640031 8.275340 6.579070 4.716046 27 C 5.191283 5.842342 7.011927 5.292848 4.107538 28 C 7.333629 7.783352 9.376156 7.637289 5.959761 29 C 6.549450 7.112640 8.277435 6.556576 5.489252 30 C 7.510474 7.994317 9.381570 7.631581 6.287115 31 C 8.882120 9.323283 10.679012 8.929419 7.695623 32 H 1.090509 2.803567 2.630682 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167193 2.623848 34 H 2.715526 1.085537 2.893331 4.193910 3.012337 35 H 2.152612 4.158870 3.519329 1.086965 2.718528 36 H 2.163852 4.222284 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995156 1.088465 2.727422 38 H 3.217453 2.426808 2.678847 3.754478 3.735705 39 H 3.715921 3.897555 2.124791 3.557362 4.884532 40 H 5.154608 5.039804 3.415750 5.645351 6.465163 41 H 5.586178 5.717900 3.413973 5.322755 6.973969 42 H 4.943880 2.859310 3.756713 6.230379 5.514549 43 H 4.933715 5.328009 7.129711 5.814384 3.485411 44 H 6.436313 4.443282 4.780872 7.211968 7.010664 45 H 6.334655 6.776562 8.535231 6.906717 4.843740 46 H 4.536223 5.281618 6.177596 4.507728 3.699362 47 H 8.271505 8.665000 10.352881 8.619792 6.853694 48 H 7.009064 7.573960 8.532560 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617171 6.742956 0.000000 19 C 1.380302 2.780238 7.971559 0.000000 20 C 2.749197 1.388113 8.080584 2.420807 0.000000 21 C 3.408850 4.183414 6.832147 4.136898 4.805329 22 C 6.630126 7.218198 1.368531 7.983872 8.491538 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885405 7.713656 1.466523 9.229000 9.082059 25 C 4.524883 4.138700 7.343668 5.119427 4.769654 26 C 9.089169 9.062415 2.503048 10.450071 10.429772 27 C 8.086100 7.495303 2.473958 9.374129 8.860171 28 C 10.280422 10.050636 3.768629 11.631378 11.428056 29 C 9.401586 8.657424 3.750136 10.671034 10.009307 30 C 10.425302 9.874106 4.258833 11.736601 11.242217 31 C 11.767854 11.088288 5.685661 13.063116 12.444268 32 H 2.762130 3.828100 4.305725 3.979543 4.793987 33 H 4.117596 4.453683 3.625825 5.440117 5.704316 34 H 2.948120 4.201325 4.645721 4.234730 5.203377 35 H 4.561445 3.783884 4.042499 5.577386 4.943106 36 H 3.386654 2.934389 5.317677 4.161651 3.785821 37 H 4.563286 4.567142 4.301587 5.516601 5.516056 38 H 3.950528 2.846106 4.892424 4.996617 4.154607 39 H 3.342941 1.079637 6.516729 3.859828 2.142817 40 H 2.146574 3.859062 8.636178 1.078875 3.402706 41 H 3.828667 2.159468 8.837187 3.391242 1.079588 42 H 3.350070 4.695245 7.061098 4.014605 5.210206 43 H 7.542359 8.249849 2.210084 8.887715 9.511552 44 H 5.392707 4.652207 8.082065 5.858646 5.164946 45 H 9.207283 9.450293 2.733279 10.574873 10.795512 46 H 7.330147 6.545279 2.659115 8.569902 7.894951 47 H 11.206134 11.074277 4.641329 12.567695 12.451904 48 H 9.742668 8.743361 4.614766 10.953857 10.057256 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761738 8.799858 0.000000 24 C 7.889478 2.532270 9.736543 0.000000 25 C 2.086654 7.655511 5.204230 8.115818 0.000000 26 C 8.910389 3.019371 11.032935 1.398951 9.209952 27 C 8.126294 3.764535 9.687905 1.398626 8.015506 28 C 9.991177 4.398998 12.128452 2.417414 10.087801 29 C 9.296269 4.943704 10.913616 2.418031 9.005925 30 C 10.170381 5.203060 12.078951 2.792512 9.998606 31 C 11.424555 6.606480 13.343518 4.219360 11.110363 32 H 4.767754 4.222079 4.827314 5.677456 5.908664 33 H 3.239184 3.779421 6.088763 4.654208 3.879718 34 H 2.642704 4.402542 5.188255 5.930526 4.126456 35 H 6.314935 4.844159 5.705721 4.822755 6.493048 36 H 5.973260 5.788576 4.299601 6.342471 6.424438 37 H 6.864155 4.693259 5.910819 5.330232 7.510002 38 H 3.744634 5.589172 5.043350 5.593861 3.222447 39 H 4.669777 7.182509 3.363347 7.317120 4.217491 40 H 4.587830 8.500829 2.156269 9.957259 5.816607 41 H 5.637129 9.353550 2.136792 9.739888 5.278693 42 H 1.077124 6.819299 4.894625 8.231649 3.143079 43 H 7.507757 1.076271 9.767080 2.938355 8.439200 44 H 3.127449 8.503156 5.729776 8.726120 1.077030 45 H 9.004926 2.721325 11.277806 2.156389 9.523148 46 H 7.544325 4.025679 8.785945 2.139168 7.330866 47 H 10.825669 5.057552 13.115253 3.397044 10.980196 48 H 9.665420 5.881909 11.063454 3.397907 9.161411 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799319 6.116872 8.060038 7.491156 8.366736 33 H 5.700645 4.999855 6.807964 6.231117 7.041163 34 H 6.923169 6.443533 8.159159 7.755383 8.530994 35 H 6.172973 4.573593 7.098144 5.754559 6.922989 36 H 7.650994 6.267265 8.691260 7.496006 8.627390 37 H 6.514762 5.462700 7.588490 6.702708 7.674128 38 H 6.891042 5.291632 7.754811 6.369207 7.531036 39 H 8.694451 6.920994 9.574796 7.991008 9.265948 40 H 11.121539 10.208023 12.351312 11.532255 12.544064 41 H 11.112953 9.385167 12.036490 10.454542 11.740971 42 H 9.187404 8.623247 10.347370 9.848521 10.652717 43 H 2.910394 4.307470 4.243380 5.305606 5.282747 44 H 9.823109 8.485928 10.599424 9.368231 10.394074 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358907 3.320356 0.000000 34 H 9.900577 2.562853 1.772888 0.000000 35 H 8.158448 3.051447 4.241224 4.684680 0.000000 36 H 9.896347 2.503586 4.718165 4.514453 1.770872 37 H 8.971611 2.478916 4.893472 4.822192 1.768348 38 H 8.703062 4.021760 2.542109 3.481321 3.451793 39 H 10.411952 4.275006 4.487699 4.651915 3.447670 40 H 13.897051 4.515759 6.118434 4.701823 6.461022 41 H 12.878517 5.762680 6.552194 6.205033 5.489105 42 H 11.953049 4.685816 3.631672 2.541022 6.706783 43 H 6.615914 5.155739 4.595151 5.162642 5.902270 44 H 11.418269 6.842989 4.766721 5.174416 7.102124 45 H 4.570566 6.835343 5.862726 6.895459 6.658343 46 H 4.585395 5.543557 4.556089 5.982345 3.686120 47 H 2.667186 8.938094 7.672325 8.974599 8.124967 48 H 2.667297 8.013398 6.747029 8.315307 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932968 4.791238 0.000000 39 H 3.055443 4.604978 2.384969 0.000000 40 H 4.984596 6.186030 5.968010 4.938623 0.000000 41 H 4.434148 6.199483 4.709913 2.494029 4.285751 42 H 6.207935 6.989138 4.556788 5.337894 4.230143 43 H 6.830523 5.666492 6.564208 8.234053 9.338784 44 H 7.101540 8.264567 3.739658 4.574163 6.584466 45 H 7.986020 6.764750 7.383891 9.193941 11.159217 46 H 5.410221 4.809960 4.430626 5.916733 9.453767 47 H 9.686132 8.518156 8.764744 10.624371 13.251005 48 H 7.716456 7.080943 6.490691 7.973203 11.870887 41 42 43 44 45 41 H 0.000000 42 H 6.128149 0.000000 43 H 10.392411 7.465824 0.000000 44 H 5.474075 4.155702 9.290470 0.000000 45 H 11.551908 9.162374 2.247653 10.213588 0.000000 46 H 8.373089 8.100923 4.775009 7.773860 4.281633 47 H 13.082146 11.136961 4.691916 11.499494 2.448971 48 H 10.396529 10.303205 6.323597 9.415042 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653217441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255022702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3347 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003320 -0.000002018 2 9 0.000000435 -0.000003477 -0.000000810 3 9 0.000000163 -0.000000135 -0.000000622 4 8 -0.000000224 0.000001381 0.000000617 5 7 -0.000000635 -0.000001864 0.000003023 6 7 0.000000308 0.000000004 -0.000001469 7 7 -0.000000683 0.000000039 0.000004316 8 7 -0.000000849 -0.000002021 0.000005363 9 7 -0.000000402 0.000005080 0.000000490 10 6 -0.000000039 -0.000000296 0.000000109 11 6 0.000000457 -0.000000675 -0.000001893 12 6 -0.000000243 -0.000001915 0.000001357 13 6 0.000000089 -0.000000312 -0.000000160 14 6 0.000000644 0.000001069 -0.000003156 15 6 0.000000426 -0.000000983 -0.000001780 16 6 0.000000265 -0.000001831 -0.000000755 17 6 -0.000000122 0.000001378 0.000000107 18 6 0.000000404 -0.000000705 -0.000001259 19 6 0.000000245 -0.000001854 -0.000000777 20 6 -0.000000029 0.000001446 -0.000000045 21 6 -0.000000741 -0.000003148 0.000003492 22 6 0.000000451 -0.000002326 -0.000001658 23 6 0.000000095 -0.000000208 -0.000000396 24 6 0.000000160 0.000000597 -0.000000968 25 6 -0.000001515 -0.000000915 0.000004883 26 6 0.000000308 -0.000000163 -0.000001013 27 6 -0.000000024 0.000002567 -0.000000536 28 6 0.000000116 0.000001074 -0.000000669 29 6 -0.000000146 0.000003627 -0.000000147 30 6 -0.000000129 0.000002909 -0.000000167 31 6 -0.000000340 0.000004115 0.000000209 32 1 0.000000713 -0.000001868 -0.000002456 33 1 -0.000000318 -0.000001656 0.000001637 34 1 0.000000028 -0.000003199 0.000000767 35 1 0.000000478 0.000002239 -0.000002655 36 1 0.000000682 0.000001306 -0.000003256 37 1 0.000001025 0.000000721 -0.000004513 38 1 -0.000000504 0.000001434 0.000001929 39 1 -0.000000256 0.000002595 0.000000434 40 1 0.000000447 -0.000003101 -0.000001091 41 1 -0.000000211 0.000002706 0.000000161 42 1 -0.000000460 -0.000004333 0.000003085 43 1 0.000000579 -0.000003393 -0.000001681 44 1 -0.000001479 0.000000406 0.000006294 45 1 0.000000397 -0.000001547 -0.000001321 46 1 -0.000000062 0.000002973 -0.000000501 47 1 0.000000099 0.000000517 -0.000000672 48 1 -0.000000339 0.000005062 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001870 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 0.000000041 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= -5.87D-11 DEPred=-1.60D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.34442904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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 0.000043 0.000004 NO Predicted change in Energy=-3.089692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568433 2.601303 2 9 0 -3.556840 -0.948642 1.732517 3 9 0 -6.924161 -0.956244 -1.508454 4 8 0 -0.782460 0.317878 -1.213050 5 7 0 -2.185527 1.986130 0.811780 6 7 0 1.563813 -1.043257 0.235931 7 7 0 -1.977173 2.728121 -0.296783 8 7 0 -3.800002 3.456465 0.806329 9 7 0 8.661258 0.770443 -1.745198 10 6 0 -1.503147 -0.183671 -0.114872 11 6 0 -0.863787 -1.545499 0.272741 12 6 0 -1.377449 0.813518 1.056475 13 6 0 -2.968396 -0.395092 -0.486709 14 6 0 -0.773879 -2.473130 -0.935631 15 6 0 0.492092 -1.363902 0.888208 16 6 0 -3.929420 -0.769897 0.444901 17 6 0 -3.407397 -0.218011 -1.795945 18 6 0 2.656648 -0.934449 1.064375 19 6 0 -5.260751 -0.965014 0.137134 20 6 0 -4.734526 -0.403544 -2.158111 21 6 0 -3.281079 2.423666 1.445412 22 6 0 2.397084 -1.182576 2.384956 23 6 0 -5.637956 -0.774189 -1.180011 24 6 0 3.953445 -0.572926 0.482731 25 6 0 -2.970388 3.596938 -0.251946 26 6 0 5.120807 -0.537389 1.252839 27 6 0 4.031239 -0.254659 -0.876978 28 6 0 6.331908 -0.191542 0.686070 29 6 0 5.237738 0.091848 -1.455190 30 6 0 6.396817 0.125685 -0.674850 31 6 0 7.646050 0.481571 -1.265324 32 1 0 -1.518433 -1.986323 1.025285 33 1 0 -0.334425 1.113630 1.139843 34 1 0 -1.701183 0.378218 1.996742 35 1 0 -0.098822 -2.050038 -1.675081 36 1 0 -1.754759 -2.608254 -1.388276 37 1 0 -0.394635 -3.447271 -0.632350 38 1 0 -1.022494 1.255030 -1.303284 39 1 0 -2.679144 0.066392 -2.540511 40 1 0 -5.972092 -1.251228 0.896112 41 1 0 -5.068056 -0.265299 -3.175537 42 1 0 -3.649209 1.970906 2.350777 43 1 0 3.071656 -1.160809 3.223310 44 1 0 -3.091772 4.355839 -1.006486 45 1 0 5.088274 -0.786906 2.303825 46 1 0 3.129396 -0.282524 -1.469870 47 1 0 7.228771 -0.167806 1.287727 48 1 0 5.289341 0.337061 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521000 4.240003 6.279423 0.000000 5 N 4.941972 3.367661 6.041167 2.975164 0.000000 6 N 2.557707 5.335711 8.665805 3.075261 4.854518 7 N 5.853841 4.486869 6.286127 2.841858 1.350139 8 N 7.008934 4.507984 5.881377 4.799394 2.183677 9 N 9.329282 12.819192 15.682563 9.469520 11.210209 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120853 6.344132 2.384609 3.809195 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145836 6.360428 2.804774 4.993115 15 C 1.743646 4.156820 7.804550 2.977944 4.289312 16 C 5.209070 1.352301 3.580335 3.719599 3.281988 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249325 9.920274 4.310737 5.660411 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585650 21 C 5.786123 3.395722 5.781104 4.212465 1.339089 22 C 1.710648 5.994132 10.104231 5.030557 5.789292 23 C 7.460998 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622828 11.064993 5.108620 6.659131 25 C 6.973048 4.994429 6.159756 4.057461 2.083801 26 C 4.693867 8.700619 12.364523 6.454506 7.742428 27 C 4.962487 8.054193 10.995989 4.859263 6.820647 28 C 6.064791 9.972743 13.458235 7.381084 8.792313 29 C 6.276922 9.412157 12.207094 6.029304 7.989514 30 C 6.749112 10.296839 13.390816 7.201987 8.906625 31 C 8.172087 11.684918 14.643001 8.430261 10.160609 32 H 2.789245 2.394173 6.058284 3.295624 4.033730 33 H 3.239394 3.871458 7.397464 2.523898 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978221 6.914434 2.507560 5.179717 36 H 4.821295 3.967513 5.428288 3.088417 5.112159 37 H 3.909534 4.672824 7.043258 3.829355 5.900394 38 H 5.132294 4.527159 6.305673 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328692 3.894472 40 H 6.937043 2.573825 2.602958 5.817469 4.982537 41 H 8.298029 5.180707 2.588763 4.749504 5.410786 42 H 5.647605 2.985722 5.846981 4.863293 2.123937 43 H 2.442975 6.797385 11.061094 6.059869 6.584579 44 H 7.926605 5.987983 6.569429 4.656256 3.121360 45 H 4.423413 8.665481 12.603998 6.932134 7.926167 46 H 4.890312 7.443437 10.076180 3.965987 6.212980 47 H 6.762500 10.822983 14.448037 8.406521 9.669280 48 H 7.097244 9.893118 12.322239 6.207987 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913598 13.000308 0.000000 10 C 3.204403 2.955727 4.401675 10.338444 0.000000 11 C 2.479283 4.452843 5.824579 10.008104 1.553577 12 C 3.573783 2.420059 3.593955 10.422421 1.543450 13 C 4.635003 3.282234 4.147048 11.755472 1.526406 14 C 2.980252 5.376714 6.881275 10.009894 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.503999 4.074002 4.243762 12.872232 2.558086 17 C 5.433459 3.601767 4.519706 12.109172 2.540345 18 C 1.375662 6.061309 7.812494 6.845122 4.388416 19 C 6.825728 4.960788 4.704369 14.155469 3.846243 20 C 6.768289 4.568902 4.955897 13.453467 3.829487 21 C 6.079093 2.197296 1.320752 12.471269 3.520473 22 C 2.309125 6.451310 7.900421 7.753214 4.739067 23 C 7.344575 5.142724 5.022157 14.393501 4.310438 24 C 2.447950 6.832041 8.743949 5.378830 5.503003 25 C 6.506029 1.320352 1.352013 12.062921 4.057658 26 C 3.733926 7.965312 9.784226 4.820108 6.772925 27 C 2.819334 6.733099 8.828041 4.820966 5.587063 28 C 4.864440 8.861787 10.769310 3.501764 7.875892 29 C 4.200723 7.768319 9.905346 3.502154 6.878365 30 C 5.055084 8.777205 10.828810 2.586319 7.925826 31 C 6.447672 9.929324 12.006409 1.159471 9.245210 32 H 3.318538 4.917752 5.905713 10.904193 2.133013 33 H 3.012063 2.714608 4.196467 9.453230 2.150165 34 H 3.972561 3.295220 3.911232 11.024342 2.194048 35 H 2.725790 5.315892 7.083622 9.203208 2.808862 36 H 4.012504 5.451397 6.766102 10.956112 2.750176 37 H 3.220049 6.383768 7.831213 10.051703 3.485350 38 H 3.786857 2.023476 4.124480 9.705934 1.926969 39 H 5.190630 3.551321 4.893900 11.390036 2.707254 40 H 7.567626 5.763471 5.185404 15.006619 4.704597 41 H 7.498335 5.177002 5.595958 13.842424 4.699246 42 H 6.382269 3.221592 2.148243 13.029418 3.914998 43 H 3.348409 7.280488 8.624425 7.723953 5.746920 44 H 7.236595 2.096538 2.144005 12.309934 4.891406 45 H 4.094353 8.308978 9.962437 5.620155 7.047044 46 H 2.437113 6.042943 8.196199 5.637911 4.827654 47 H 5.827901 9.779901 11.618990 3.482953 8.843864 48 H 4.827374 7.962440 10.164595 3.483763 7.219904 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842435 4.483205 17 C 3.537179 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396520 5.859855 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853582 5.815361 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431655 5.994500 5.375218 22 C 3.902108 4.471728 6.136365 4.769365 2.429430 23 C 5.049564 5.067012 2.784050 5.158039 6.496367 24 C 4.918914 5.538035 6.991661 5.288678 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640093 8.275354 6.579044 4.716045 27 C 5.191281 5.842358 7.011913 5.292845 4.107537 28 C 7.333626 7.783414 9.376167 7.637262 5.959760 29 C 6.549447 7.112663 8.277422 6.556569 5.489251 30 C 7.510470 7.994362 9.381569 7.631562 6.287114 31 C 8.882116 9.323330 10.679010 8.929399 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715529 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519308 1.086965 2.718531 36 H 2.163852 4.222285 2.680266 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754484 3.735694 39 H 3.715925 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645329 6.465171 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756698 6.230365 5.514565 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211966 7.010662 45 H 6.334651 6.776637 8.535253 6.906683 4.843737 46 H 4.536222 5.281607 6.177568 4.507740 3.699362 47 H 8.271501 8.665074 10.352898 8.619759 6.853693 48 H 7.009062 7.573969 8.532538 6.864850 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742949 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183397 6.832183 4.136889 4.805310 22 C 6.630141 7.218193 1.368531 7.983888 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713645 1.466523 9.229007 9.082046 25 C 4.524885 4.138689 7.343685 5.119429 4.769644 26 C 9.089193 9.062414 2.503048 10.450091 10.429768 27 C 8.086094 7.495275 2.473957 9.374119 8.860141 28 C 10.280443 10.050630 3.768628 11.631395 11.428048 29 C 9.401582 8.657395 3.750135 10.671023 10.009273 30 C 10.425310 9.874087 4.258832 11.736603 11.242195 31 C 11.767861 11.088267 5.685660 13.063116 12.444242 32 H 2.762136 3.828113 4.305725 3.979551 4.794001 33 H 4.117597 4.453681 3.625858 5.440117 5.704314 34 H 2.948121 4.201324 4.645761 4.234730 5.203376 35 H 4.561421 3.783860 4.042496 5.577356 4.943076 36 H 3.386628 2.934394 5.317672 4.161621 3.785816 37 H 4.563278 4.567144 4.301567 5.516592 5.516055 38 H 3.950531 2.846108 4.892413 4.996621 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828666 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695224 7.061144 4.014587 5.210182 43 H 7.542375 8.249843 2.210084 8.887734 9.511551 44 H 5.392712 4.652201 8.082075 5.858653 5.164940 45 H 9.207318 9.450301 2.733279 10.574904 10.795519 46 H 7.330127 6.545238 2.659115 8.569878 7.894909 47 H 11.206163 11.074278 4.641329 12.567719 12.451901 48 H 9.742653 8.743322 4.614765 10.953835 10.057211 21 22 23 24 25 21 C 0.000000 22 C 6.791852 0.000000 23 C 4.761722 8.799866 0.000000 24 C 7.889528 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204227 8.115848 0.000000 26 C 8.910478 3.019374 11.032942 1.398951 9.210020 27 C 8.126310 3.764533 9.687883 1.398626 8.015501 28 C 9.991268 4.399000 12.128454 2.417414 10.087873 29 C 9.296296 4.943703 10.913591 2.418031 9.005931 30 C 10.170443 5.203060 12.078938 2.792512 9.998649 31 C 11.424621 6.606479 13.343502 4.219359 11.110410 32 H 4.767749 4.222083 4.827326 5.677455 5.908663 33 H 3.239187 3.779419 6.088762 4.654256 3.879716 34 H 2.642706 4.402564 5.188255 5.930574 4.126456 35 H 6.314923 4.844165 5.705689 4.822746 6.493038 36 H 5.973245 5.788578 4.299581 6.342461 6.424439 37 H 6.864150 4.693259 5.910813 5.330203 7.509999 38 H 3.744629 5.589145 5.043354 5.593857 3.222443 39 H 4.669759 7.182495 3.363348 7.317100 4.217477 40 H 4.587824 8.500852 2.156269 9.957272 5.816613 41 H 5.637108 9.353545 2.136792 9.739868 5.278680 42 H 1.077124 6.819331 4.894602 8.231708 3.143079 43 H 7.507771 1.076271 9.767091 2.938355 8.439186 44 H 3.127448 8.503143 5.729778 8.726143 1.077030 45 H 9.005038 2.721331 11.277824 2.156389 9.523240 46 H 7.544304 4.025675 8.785910 2.139168 7.330821 47 H 10.825781 5.057556 13.115262 3.397043 10.980289 48 H 9.665424 5.881907 11.063418 3.397907 9.161393 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491154 8.366733 33 H 5.700718 4.999881 6.808038 6.231151 7.041220 34 H 6.923241 6.443559 8.159230 7.755415 8.531048 35 H 6.172953 4.573594 7.098122 5.754555 6.922974 36 H 7.650972 6.267264 8.691237 7.496002 8.627375 37 H 6.514710 5.462689 7.588438 6.702690 7.674089 38 H 6.891057 5.291607 7.754826 6.369189 7.531037 39 H 8.694440 6.920957 9.574780 7.990969 9.265920 40 H 11.121566 10.208018 12.351335 11.532249 12.544072 41 H 11.112942 9.385130 12.036471 10.454499 11.740938 42 H 9.187502 8.623272 10.347470 9.848557 10.652789 43 H 2.910400 4.307467 4.243384 5.305603 5.282747 44 H 9.823170 8.485914 10.599489 9.368228 10.394109 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358966 3.320347 0.000000 34 H 9.900632 2.562846 1.772888 0.000000 35 H 8.158431 3.051447 4.241238 4.684684 0.000000 36 H 9.896330 2.503582 4.718173 4.514447 1.770872 37 H 8.971570 2.478920 4.893476 4.822193 1.768347 38 H 8.703065 4.021760 2.542105 3.481319 3.451793 39 H 10.411921 4.275019 4.487696 4.651914 3.447651 40 H 13.897057 4.515765 6.118435 4.701824 6.460992 41 H 12.878480 5.762695 6.552191 6.205032 5.489075 42 H 11.953125 4.685808 3.631677 2.541024 6.706770 43 H 6.615915 5.155745 4.595139 5.162660 5.902279 44 H 11.418309 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835338 5.862812 6.895545 6.658316 46 H 4.585395 5.543558 4.556084 5.982346 3.686138 47 H 2.667186 8.938090 7.672411 8.974682 8.124940 48 H 2.667297 8.013398 6.747049 8.315326 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791241 0.000000 39 H 3.055464 4.604984 2.384970 0.000000 40 H 4.984561 6.186018 5.968014 4.938624 0.000000 41 H 4.434150 6.199485 4.709916 2.494029 4.285751 42 H 6.207911 6.989130 4.556783 5.337874 4.230128 43 H 6.830527 5.666498 6.564175 8.234036 9.338812 44 H 7.101546 8.264565 3.739655 4.574150 6.584476 45 H 7.985989 6.764685 7.383916 9.193938 11.159254 46 H 5.410235 4.809975 4.430576 5.916684 9.453747 47 H 9.686103 8.518093 8.764769 10.624360 13.251036 48 H 7.716459 7.080937 6.490661 7.973155 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128122 0.000000 43 H 10.392406 7.465854 0.000000 44 H 5.474066 4.155701 9.290448 0.000000 45 H 11.551906 9.162497 2.247667 10.213674 0.000000 46 H 8.373041 8.100912 4.775003 7.773806 4.281633 47 H 13.082133 11.137083 4.691923 11.499582 2.448973 48 H 10.396474 10.303220 6.323592 9.415012 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649408551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251213680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2440 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003203 -0.000002176 2 9 0.000000331 -0.000003449 -0.000001019 3 9 0.000000096 -0.000000159 -0.000000598 4 8 -0.000000238 0.000001415 0.000000631 5 7 -0.000000450 -0.000001633 0.000003000 6 7 0.000000400 0.000000255 -0.000001405 7 7 -0.000001291 -0.000000675 0.000003627 8 7 -0.000001402 -0.000002579 0.000004703 9 7 -0.000000462 0.000005118 0.000000510 10 6 0.000000132 -0.000000408 -0.000000099 11 6 0.000000430 -0.000000461 -0.000001856 12 6 -0.000000255 -0.000001750 0.000001350 13 6 -0.000000055 -0.000000267 -0.000000233 14 6 0.000000684 0.000000909 -0.000003204 15 6 0.000000539 -0.000001196 -0.000001643 16 6 0.000000255 -0.000001888 -0.000000332 17 6 -0.000000026 0.000001335 0.000000201 18 6 0.000000235 -0.000000534 -0.000001399 19 6 0.000000405 -0.000001828 -0.000000695 20 6 -0.000000161 0.000001405 -0.000000051 21 6 -0.000000470 -0.000002966 0.000003926 22 6 0.000000632 -0.000002620 -0.000001618 23 6 0.000000164 -0.000000126 -0.000000628 24 6 0.000000254 0.000000634 -0.000000921 25 6 -0.000000729 -0.000000087 0.000005740 26 6 0.000000173 -0.000000119 -0.000001019 27 6 -0.000000023 0.000002433 -0.000000519 28 6 0.000000013 0.000001066 -0.000000539 29 6 -0.000000228 0.000003583 -0.000000166 30 6 -0.000000160 0.000002953 -0.000000230 31 6 -0.000000143 0.000004091 0.000000141 32 1 0.000000644 -0.000001905 -0.000002397 33 1 -0.000000277 -0.000001647 0.000001697 34 1 0.000000011 -0.000003316 0.000000795 35 1 0.000000477 0.000002255 -0.000002636 36 1 0.000000686 0.000001333 -0.000003252 37 1 0.000001004 0.000000748 -0.000004509 38 1 -0.000000537 0.000001421 0.000001922 39 1 -0.000000258 0.000002594 0.000000439 40 1 0.000000404 -0.000003105 -0.000001082 41 1 -0.000000184 0.000002706 0.000000189 42 1 -0.000000486 -0.000004349 0.000003132 43 1 0.000000605 -0.000003398 -0.000001697 44 1 -0.000001490 0.000000364 0.000006266 45 1 0.000000403 -0.000001512 -0.000001360 46 1 -0.000000059 0.000002954 -0.000000500 47 1 0.000000159 0.000000554 -0.000000654 48 1 -0.000000326 0.000005051 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000059 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= 1.55D-11 DEPred=-3.09D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.33486230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.69939. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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D101 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D102 0.00845 0.00000 -0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.514413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568482 2.601282 2 9 0 -3.556827 -0.948631 1.732524 3 9 0 -6.924179 -0.956223 -1.508416 4 8 0 -0.782467 0.317864 -1.213074 5 7 0 -2.185505 1.986127 0.811770 6 7 0 1.563808 -1.043258 0.235922 7 7 0 -1.977163 2.728112 -0.296800 8 7 0 -3.799968 3.456476 0.806340 9 7 0 8.661255 0.770484 -1.745165 10 6 0 -1.503147 -0.183679 -0.114888 11 6 0 -0.863791 -1.545510 0.272722 12 6 0 -1.377431 0.813510 1.056457 13 6 0 -2.968401 -0.395093 -0.486710 14 6 0 -0.773886 -2.473138 -0.935653 15 6 0 0.492088 -1.363920 0.888191 16 6 0 -3.929418 -0.769888 0.444911 17 6 0 -3.407413 -0.218015 -1.795942 18 6 0 2.656642 -0.934462 1.064368 19 6 0 -5.260753 -0.964998 0.137156 20 6 0 -4.734546 -0.403541 -2.158095 21 6 0 -3.281042 2.423674 1.445419 22 6 0 2.397077 -1.182616 2.384944 23 6 0 -5.637970 -0.774176 -1.179986 24 6 0 3.953439 -0.572926 0.482733 25 6 0 -2.970369 3.596940 -0.251948 26 6 0 5.120789 -0.537344 1.252856 27 6 0 4.031245 -0.254691 -0.876983 28 6 0 6.331892 -0.191487 0.686095 29 6 0 5.237745 0.091825 -1.455187 30 6 0 6.396813 0.125706 -0.674832 31 6 0 7.646047 0.481602 -1.265297 32 1 0 -1.518439 -1.986334 1.025264 33 1 0 -0.334404 1.113616 1.139814 34 1 0 -1.701158 0.378213 1.996727 35 1 0 -0.098821 -2.050050 -1.675097 36 1 0 -1.754764 -2.608251 -1.388303 37 1 0 -0.394653 -3.447284 -0.632373 38 1 0 -1.022499 1.255016 -1.303307 39 1 0 -2.679165 0.066381 -2.540516 40 1 0 -5.972089 -1.251204 0.896142 41 1 0 -5.068085 -0.265297 -3.175519 42 1 0 -3.649162 1.970920 2.350791 43 1 0 3.071649 -1.160868 3.223299 44 1 0 -3.091758 4.355838 -1.006488 45 1 0 5.088248 -0.786831 2.303850 46 1 0 3.129411 -0.282589 -1.469886 47 1 0 7.228745 -0.167717 1.287764 48 1 0 5.289358 0.337013 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431861 0.000000 3 F 8.722094 4.673629 0.000000 4 O 4.521018 4.240003 6.279423 0.000000 5 N 4.941985 3.367657 6.041169 2.975165 0.000000 6 N 2.557707 5.335699 8.665807 3.075264 4.854496 7 N 5.853861 4.486862 6.286120 2.841857 1.350139 8 N 7.008943 4.507981 5.881386 4.799398 2.183677 9 N 9.329282 12.819174 15.682580 9.469524 11.210170 10 C 3.787837 2.866301 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344132 2.384609 3.809194 12 C 3.544497 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145848 6.360440 2.804768 4.993115 15 C 1.743645 4.156811 7.804547 2.977953 4.289307 16 C 5.209060 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249307 9.920274 4.310746 5.660392 19 C 6.519248 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585654 21 C 5.786127 3.395722 5.781116 4.212469 1.339089 22 C 1.710648 5.994113 10.104223 5.030575 5.789290 23 C 7.460988 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622810 11.064997 5.108627 6.659102 25 C 6.973064 4.994424 6.159758 4.057464 2.083801 26 C 4.693865 8.700590 12.364520 6.454505 7.742377 27 C 4.962489 8.054187 10.996007 4.859280 6.820640 28 C 6.064790 9.972715 13.458236 7.381083 8.792260 29 C 6.276923 9.412150 12.207115 6.029318 7.989501 30 C 6.749112 10.296821 13.390828 7.201993 8.906590 31 C 8.172087 11.684900 14.643017 8.430267 10.160572 32 H 2.789240 2.394174 6.058274 3.295624 4.033733 33 H 3.239418 3.871457 7.397465 2.523899 2.072550 34 H 3.183854 2.296482 6.430140 3.339230 2.055263 35 H 4.385285 4.978234 6.914460 2.507559 5.179718 36 H 4.821289 3.967535 5.428303 3.088400 5.112159 37 H 3.909522 4.672831 7.043262 3.829354 5.900394 38 H 5.132316 4.527157 6.305670 0.971603 2.522034 39 H 6.390082 4.478773 4.486769 2.328692 3.894476 40 H 6.937026 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410790 42 H 5.647602 2.985726 5.846998 4.863297 2.123937 43 H 2.442975 6.797364 11.061084 6.059890 6.584582 44 H 7.926624 5.987977 6.569428 4.656258 3.121360 45 H 4.423411 8.665444 12.603986 6.932128 7.926101 46 H 4.890314 7.443442 10.076207 3.966017 6.212999 47 H 6.762498 10.822949 14.448032 8.406516 9.669215 48 H 7.097246 9.893118 12.322269 6.208006 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024463 2.251677 0.000000 9 N 7.588684 10.913570 13.000262 0.000000 10 C 3.204397 2.955725 4.401678 10.338438 0.000000 11 C 2.479284 4.452841 5.824581 10.008107 1.553577 12 C 3.573760 2.420059 3.593955 10.422387 1.543450 13 C 4.635001 3.282229 4.147054 11.755474 1.526407 14 C 2.980261 5.376710 6.881281 10.009909 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525886 16 C 5.503993 4.073995 4.243764 12.872227 2.558087 17 C 5.433464 3.601764 4.519718 12.109189 2.540345 18 C 1.375662 6.061302 7.812472 6.845122 4.388412 19 C 6.825725 4.960780 4.704373 14.155470 3.846244 20 C 6.768295 4.568898 4.955910 13.453488 3.829488 21 C 6.079069 2.197296 1.320752 12.471220 3.520477 22 C 2.309125 6.451320 7.900414 7.753214 4.739070 23 C 7.344577 5.142718 5.022166 14.393514 4.310439 24 C 2.447950 6.832025 8.743919 5.378830 5.502998 25 C 6.506014 1.320352 1.352012 12.062886 4.057659 26 C 3.733928 7.965272 9.784165 4.820109 6.772912 27 C 2.819333 6.733105 8.828037 4.820966 5.587068 28 C 4.864441 8.861746 10.769247 3.501764 7.875879 29 C 4.200724 7.768319 9.905334 3.502154 6.878367 30 C 5.055085 8.777181 10.828769 2.586319 7.925820 31 C 6.447673 9.929298 12.006365 1.159471 9.245204 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012033 2.714611 4.196466 9.453187 2.150165 34 H 3.972533 3.295220 3.911231 11.024302 2.194048 35 H 2.725795 5.315892 7.083632 9.203220 2.808866 36 H 4.012509 5.451386 6.766109 10.956124 2.750173 37 H 3.220069 6.383765 7.831217 10.051733 3.485350 38 H 3.786856 2.023475 4.124484 9.705932 1.926968 39 H 5.190638 3.551321 4.893913 11.390060 2.707253 40 H 7.567621 5.763463 5.185405 15.006615 4.704598 41 H 7.498343 5.176999 5.595973 13.842454 4.699246 42 H 6.382241 3.221592 2.148243 13.029361 3.915003 43 H 3.348409 7.280506 8.624423 7.723953 5.746925 44 H 7.236583 2.096538 2.144005 12.309904 4.891406 45 H 4.094356 8.308925 9.962357 5.620154 7.047025 46 H 2.437111 6.042975 8.196225 5.637911 4.827670 47 H 5.827903 9.779848 11.618909 3.482954 8.843847 48 H 4.827374 7.962454 10.164602 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055441 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842448 4.483200 17 C 3.537177 3.649802 1.392184 3.572274 4.870706 18 C 3.659718 4.396500 5.859852 4.258653 2.213768 19 C 4.437189 4.369027 2.443129 4.853595 5.815356 20 C 4.711232 4.804663 2.431639 4.632971 6.125348 21 C 4.792989 2.523421 3.431663 5.994506 5.375210 22 C 3.902107 4.471724 6.136363 4.769363 2.429429 23 C 5.049564 5.067013 2.784050 5.158051 6.496365 24 C 4.918915 5.538008 6.991660 5.288688 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640049 8.275344 6.579062 4.716046 27 C 5.191283 5.842347 7.011924 5.292847 4.107537 28 C 7.333629 7.783370 9.376160 7.637282 5.959761 29 C 6.549449 7.112647 8.277432 6.556574 5.489252 30 C 7.510473 7.994330 9.381570 7.631575 6.287115 31 C 8.882119 9.323297 10.679012 8.929413 7.695622 32 H 1.090509 2.803566 2.630685 2.153261 2.109124 33 H 2.846586 1.088539 3.443794 4.167195 2.623850 34 H 2.715527 1.085537 2.893331 4.193911 3.012342 35 H 2.152612 4.158872 3.519324 1.086965 2.718528 36 H 2.163852 4.222285 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727421 38 H 3.217453 2.426807 2.678848 3.754479 3.735702 39 H 3.715922 3.897554 2.124791 3.557362 4.884530 40 H 5.154607 5.039805 3.415750 5.645345 6.465165 41 H 5.586179 5.717900 3.413973 5.322753 6.973968 42 H 4.943879 2.859311 3.756709 6.230375 5.514554 43 H 4.933715 5.328009 7.129711 5.814385 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334654 6.776583 8.535237 6.906708 4.843739 46 H 4.536223 5.281616 6.177589 4.507731 3.699362 47 H 8.271504 8.665020 10.352886 8.619783 6.853694 48 H 7.009063 7.573963 8.532555 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617175 6.742954 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080582 2.420807 0.000000 21 C 3.408848 4.183409 6.832157 4.136896 4.805324 22 C 6.630130 7.218197 1.368531 7.983876 8.491538 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885408 7.713653 1.466523 9.229002 9.082056 25 C 4.524883 4.138696 7.343673 5.119427 4.769650 26 C 9.089175 9.062415 2.503048 10.450076 10.429771 27 C 8.086099 7.495296 2.473957 9.374126 8.860164 28 C 10.280428 10.050635 3.768629 11.631383 11.428054 29 C 9.401585 8.657417 3.750136 10.671031 10.009299 30 C 10.425304 9.874101 4.258833 11.736602 11.242212 31 C 11.767856 11.088283 5.685661 13.063117 12.444262 32 H 2.762131 3.828103 4.305725 3.979545 4.793991 33 H 4.117596 4.453682 3.625834 5.440117 5.704316 34 H 2.948120 4.201325 4.645732 4.234730 5.203377 35 H 4.561439 3.783878 4.042497 5.577378 4.943099 36 H 3.386647 2.934390 5.317675 4.161642 3.785819 37 H 4.563283 4.567142 4.301581 5.516597 5.516055 38 H 3.950529 2.846106 4.892421 4.996618 4.154608 39 H 3.342941 1.079637 6.516725 3.859828 2.142817 40 H 2.146574 3.859062 8.636182 1.078875 3.402706 41 H 3.828667 2.159468 8.837184 3.391242 1.079588 42 H 3.350067 4.695239 7.061111 4.014601 5.210199 43 H 7.542363 8.249848 2.210084 8.887720 9.511552 44 H 5.392708 4.652205 8.082069 5.858648 5.164943 45 H 9.207292 9.450295 2.733279 10.574881 10.795514 46 H 7.330142 6.545269 2.659115 8.569896 7.894940 47 H 11.206142 11.074278 4.641329 12.567702 12.451903 48 H 9.742665 8.743351 4.614766 10.953852 10.057245 21 22 23 24 25 21 C 0.000000 22 C 6.791839 0.000000 23 C 4.761733 8.799860 0.000000 24 C 7.889492 2.532270 9.736542 0.000000 25 C 2.086654 7.655510 5.204229 8.115827 0.000000 26 C 8.910414 3.019372 11.032937 1.398951 9.209972 27 C 8.126299 3.764534 9.687899 1.398626 8.015505 28 C 9.991203 4.398999 12.128453 2.417414 10.087822 29 C 9.296277 4.943704 10.913610 2.418031 9.005929 30 C 10.170399 5.203060 12.078948 2.792512 9.998620 31 C 11.424574 6.606479 13.343514 4.219360 11.110378 32 H 4.767753 4.222080 4.827317 5.677456 5.908664 33 H 3.239185 3.779421 6.088763 4.654221 3.879717 34 H 2.642705 4.402548 5.188255 5.930540 4.126456 35 H 6.314932 4.844160 5.705713 4.822752 6.493045 36 H 5.973255 5.788577 4.299595 6.342468 6.424437 37 H 6.864154 4.693259 5.910817 5.330224 7.510001 38 H 3.744633 5.589165 5.043352 5.593860 3.222446 39 H 4.669772 7.182506 3.363347 7.317115 4.217486 40 H 4.587829 8.500835 2.156269 9.957262 5.816608 41 H 5.637123 9.353549 2.136792 9.739883 5.278689 42 H 1.077124 6.819308 4.894619 8.231666 3.143079 43 H 7.507761 1.076271 9.767083 2.938355 8.439197 44 H 3.127449 8.503153 5.729776 8.726127 1.077030 45 H 9.004957 2.721327 11.277811 2.156389 9.523174 46 H 7.544321 4.025678 8.785936 2.139168 7.330855 47 H 10.825701 5.057553 13.115256 3.397044 10.980222 48 H 9.665422 5.881909 11.063445 3.397907 9.161408 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060037 7.491156 8.366735 33 H 5.700665 4.999863 6.807985 6.231127 7.041179 34 H 6.923189 6.443541 8.159179 7.755392 8.531010 35 H 6.172967 4.573592 7.098137 5.754557 6.922984 36 H 7.650988 6.267264 8.691253 7.496004 8.627385 37 H 6.514748 5.462697 7.588476 6.702703 7.674117 38 H 6.891047 5.291626 7.754815 6.369203 7.531037 39 H 8.694449 6.920985 9.574793 7.990998 9.265941 40 H 11.121546 10.208022 12.351318 11.532254 12.544066 41 H 11.112951 9.385158 12.036485 10.454531 11.740963 42 H 9.187431 8.623254 10.347398 9.848532 10.652738 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823126 8.485926 10.599443 9.368232 10.394085 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358924 3.320354 0.000000 34 H 9.900592 2.562851 1.772888 0.000000 35 H 8.158442 3.051447 4.241227 4.684681 0.000000 36 H 9.896342 2.503585 4.718167 4.514451 1.770872 37 H 8.971599 2.478917 4.893473 4.822193 1.768348 38 H 8.703063 4.021760 2.542108 3.481320 3.451793 39 H 10.411944 4.275009 4.487698 4.651915 3.447666 40 H 13.897053 4.515760 6.118435 4.701824 6.461014 41 H 12.878507 5.762684 6.552193 6.205033 5.489097 42 H 11.953071 4.685814 3.631673 2.541023 6.706780 43 H 6.615914 5.155741 4.595148 5.162648 5.902272 44 H 11.418282 6.842989 4.766720 5.174416 7.102121 45 H 4.570566 6.835342 5.862749 6.895482 6.658335 46 H 4.585395 5.543558 4.556089 5.982346 3.686124 47 H 2.667186 8.938093 7.672349 8.974622 8.124959 48 H 2.667297 8.013398 6.747035 8.315313 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932972 4.791239 0.000000 39 H 3.055449 4.604980 2.384970 0.000000 40 H 4.984586 6.186026 5.968011 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207929 6.989136 4.556787 5.337888 4.230140 43 H 6.830524 5.666494 6.564199 8.234049 9.338791 44 H 7.101541 8.264566 3.739657 4.574158 6.584469 45 H 7.986011 6.764733 7.383898 9.193940 11.159227 46 H 5.410224 4.809963 4.430614 5.916720 9.453762 47 H 9.686124 8.518139 8.764751 10.624369 13.251013 48 H 7.716456 7.080941 6.490684 7.973191 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392410 7.465833 0.000000 44 H 5.474071 4.155702 9.290465 0.000000 45 H 11.551907 9.162408 2.247657 10.213613 0.000000 46 H 8.373077 8.100921 4.775008 7.773847 4.281633 47 H 13.082142 11.136995 4.691918 11.499519 2.448972 48 H 10.396515 10.303210 6.323595 9.415036 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651822650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253627879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000002 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2461 1003. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3332 2924. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003255 -0.000002032 2 9 0.000000412 -0.000003478 -0.000000825 3 9 0.000000172 -0.000000138 -0.000000612 4 8 -0.000000226 0.000001397 0.000000623 5 7 -0.000000573 -0.000001768 0.000003036 6 7 0.000000353 0.000000069 -0.000001423 7 7 -0.000000930 -0.000000283 0.000003920 8 7 -0.000001121 -0.000002378 0.000005041 9 7 -0.000000399 0.000005086 0.000000490 10 6 0.000000023 -0.000000334 0.000000048 11 6 0.000000456 -0.000000649 -0.000001886 12 6 -0.000000223 -0.000001892 0.000001342 13 6 0.000000084 -0.000000277 -0.000000182 14 6 0.000000660 0.000001035 -0.000003163 15 6 0.000000469 -0.000001050 -0.000001767 16 6 0.000000219 -0.000001844 -0.000000648 17 6 -0.000000120 0.000001368 0.000000092 18 6 0.000000354 -0.000000629 -0.000001332 19 6 0.000000264 -0.000001851 -0.000000772 20 6 -0.000000067 0.000001432 -0.000000030 21 6 -0.000000678 -0.000002966 0.000003679 22 6 0.000000509 -0.000002434 -0.000001658 23 6 0.000000108 -0.000000187 -0.000000449 24 6 0.000000170 0.000000604 -0.000000966 25 6 -0.000001123 -0.000000505 0.000005366 26 6 0.000000261 -0.000000140 -0.000001009 27 6 -0.000000035 0.000002516 -0.000000519 28 6 0.000000100 0.000001068 -0.000000659 29 6 -0.000000158 0.000003621 -0.000000140 30 6 -0.000000106 0.000002921 -0.000000188 31 6 -0.000000327 0.000004116 0.000000199 32 1 0.000000689 -0.000001880 -0.000002435 33 1 -0.000000292 -0.000001655 0.000001654 34 1 0.000000018 -0.000003236 0.000000782 35 1 0.000000472 0.000002242 -0.000002641 36 1 0.000000677 0.000001311 -0.000003255 37 1 0.000001020 0.000000731 -0.000004509 38 1 -0.000000521 0.000001457 0.000001919 39 1 -0.000000250 0.000002597 0.000000436 40 1 0.000000441 -0.000003100 -0.000001091 41 1 -0.000000200 0.000002706 0.000000176 42 1 -0.000000468 -0.000004339 0.000003100 43 1 0.000000587 -0.000003397 -0.000001682 44 1 -0.000001481 0.000000376 0.000006285 45 1 0.000000397 -0.000001544 -0.000001331 46 1 -0.000000059 0.000002975 -0.000000491 47 1 0.000000116 0.000000521 -0.000000667 48 1 -0.000000338 0.000005063 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000018 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= -9.09D-12 DEPred=-1.51D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.28655547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 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-0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.262391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568437 2.601301 2 9 0 -3.556839 -0.948639 1.732518 3 9 0 -6.924164 -0.956240 -1.508450 4 8 0 -0.782461 0.317875 -1.213054 5 7 0 -2.185524 1.986129 0.811778 6 7 0 1.563813 -1.043258 0.235930 7 7 0 -1.977172 2.728119 -0.296787 8 7 0 -3.799999 3.456465 0.806329 9 7 0 8.661257 0.770449 -1.745194 10 6 0 -1.503147 -0.183672 -0.114874 11 6 0 -0.863788 -1.545501 0.272739 12 6 0 -1.377446 0.813517 1.056472 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773880 -2.473132 -0.935633 15 6 0 0.492092 -1.363904 0.888206 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407399 -0.218013 -1.795944 18 6 0 2.656648 -0.934450 1.064374 19 6 0 -5.260751 -0.965011 0.137137 20 6 0 -4.734528 -0.403544 -2.158109 21 6 0 -3.281074 2.423666 1.445413 22 6 0 2.397083 -1.182580 2.384955 23 6 0 -5.637958 -0.774187 -1.180008 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970385 3.596939 -0.251946 26 6 0 5.120805 -0.537386 1.252840 27 6 0 4.031239 -0.254660 -0.876978 28 6 0 6.331907 -0.191538 0.686073 29 6 0 5.237738 0.091848 -1.455189 30 6 0 6.396817 0.125688 -0.674848 31 6 0 7.646049 0.481575 -1.265320 32 1 0 -1.518434 -1.986324 1.025283 33 1 0 -0.334422 1.113629 1.139838 34 1 0 -1.701178 0.378217 1.996739 35 1 0 -0.098823 -2.050041 -1.675082 36 1 0 -1.754760 -2.608255 -1.388278 37 1 0 -0.394637 -3.447273 -0.632351 38 1 0 -1.022494 1.255027 -1.303287 39 1 0 -2.679146 0.066389 -2.540512 40 1 0 -5.972092 -1.251223 0.896116 41 1 0 -5.068060 -0.265299 -3.175535 42 1 0 -3.649203 1.970907 2.350778 43 1 0 3.071655 -1.160815 3.223309 44 1 0 -3.091770 4.355839 -1.006486 45 1 0 5.088272 -0.786902 2.303827 46 1 0 3.129396 -0.282527 -1.469870 47 1 0 7.228769 -0.167800 1.287730 48 1 0 5.289342 0.337061 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240003 6.279422 0.000000 5 N 4.941973 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075262 4.854515 7 N 5.853842 4.486867 6.286124 2.841858 1.350139 8 N 7.008934 4.507981 5.881375 4.799395 2.183677 9 N 9.329282 12.819190 15.682565 9.469520 11.210203 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145838 6.360430 2.804774 4.993115 15 C 1.743646 4.156820 7.804550 2.977945 4.289312 16 C 5.209069 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310738 5.660408 19 C 6.519260 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585650 21 C 5.786121 3.395720 5.781105 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030560 5.789291 23 C 7.460996 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622826 11.064993 5.108620 6.659127 25 C 6.973049 4.994427 6.159757 4.057462 2.083800 26 C 4.693867 8.700617 12.364523 6.454506 7.742423 27 C 4.962487 8.054192 10.995991 4.859264 6.820644 28 C 6.064791 9.972740 13.458235 7.381084 8.792307 29 C 6.276922 9.412156 12.207096 6.029304 7.989510 30 C 6.749112 10.296837 13.390817 7.201987 8.906620 31 C 8.172087 11.684916 14.643003 8.430262 10.160604 32 H 2.789245 2.394174 6.058283 3.295624 4.033730 33 H 3.239396 3.871458 7.397464 2.523898 2.072549 34 H 3.183850 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978223 6.914437 2.507560 5.179717 36 H 4.821294 3.967516 5.428290 3.088415 5.112159 37 H 3.909533 4.672826 7.043260 3.829355 5.900394 38 H 5.132296 4.527159 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894472 40 H 6.937041 2.573825 2.602958 5.817469 4.982535 41 H 8.298028 5.180707 2.588763 4.749504 5.410786 42 H 5.647603 2.985720 5.846981 4.863293 2.123937 43 H 2.442975 6.797383 11.061093 6.059872 6.584578 44 H 7.926606 5.987981 6.569429 4.656257 3.121360 45 H 4.423412 8.665478 12.603997 6.932134 7.926161 46 H 4.890312 7.443436 10.076182 3.965988 6.212979 47 H 6.762500 10.822980 14.448036 8.406521 9.669274 48 H 7.097244 9.893118 12.322242 6.207987 8.342741 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588682 10.913594 13.000302 0.000000 10 C 3.204402 2.955726 4.401675 10.338443 0.000000 11 C 2.479283 4.452843 5.824579 10.008104 1.553577 12 C 3.573780 2.420059 3.593955 10.422416 1.543450 13 C 4.635003 3.282232 4.147047 11.755472 1.526406 14 C 2.980253 5.376713 6.881275 10.009896 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.074000 4.243760 12.872231 2.558086 17 C 5.433460 3.601765 4.519706 12.109174 2.540345 18 C 1.375662 6.061308 7.812491 6.845122 4.388415 19 C 6.825728 4.960785 4.704367 14.155469 3.846244 20 C 6.768290 4.568900 4.955896 13.453469 3.829487 21 C 6.079090 2.197296 1.320752 12.471262 3.520473 22 C 2.309125 6.451311 7.900420 7.753214 4.739067 23 C 7.344575 5.142721 5.022155 14.393502 4.310438 24 C 2.447950 6.832039 8.743946 5.378830 5.503002 25 C 6.506028 1.320352 1.352013 12.062916 4.057659 26 C 3.733926 7.965309 9.784220 4.820108 6.772924 27 C 2.819334 6.733097 8.828038 4.820966 5.587063 28 C 4.864440 8.861783 10.769304 3.501764 7.875890 29 C 4.200723 7.768317 9.905342 3.502154 6.878364 30 C 5.055084 8.777202 10.828805 2.586319 7.925825 31 C 6.447672 9.929321 12.006404 1.159471 9.245208 32 H 3.318538 4.917752 5.905712 10.904194 2.133013 33 H 3.012060 2.714608 4.196467 9.453223 2.150165 34 H 3.972557 3.295220 3.911232 11.024336 2.194048 35 H 2.725791 5.315892 7.083623 9.203210 2.808862 36 H 4.012505 5.451395 6.766102 10.956114 2.750176 37 H 3.220051 6.383767 7.831212 10.051707 3.485351 38 H 3.786857 2.023476 4.124481 9.705933 1.926969 39 H 5.190630 3.551320 4.893901 11.390038 2.707253 40 H 7.567626 5.763468 5.185400 15.006618 4.704597 41 H 7.498336 5.177000 5.595958 13.842427 4.699245 42 H 6.382265 3.221592 2.148243 13.029410 3.914998 43 H 3.348409 7.280490 8.624425 7.723953 5.746920 44 H 7.236594 2.096538 2.144005 12.309929 4.891406 45 H 4.094353 8.308975 9.962431 5.620155 7.047043 46 H 2.437113 6.042943 8.196198 5.637911 4.827654 47 H 5.827901 9.779897 11.618983 3.482953 8.843863 48 H 4.827374 7.962439 10.164593 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842437 4.483205 17 C 3.537179 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396517 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375216 22 C 3.902108 4.471727 6.136364 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538031 6.991661 5.288680 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640088 8.275353 6.579046 4.716045 27 C 5.191281 5.842355 7.011914 5.292847 4.107537 28 C 7.333626 7.783409 9.376166 7.637264 5.959760 29 C 6.549447 7.112659 8.277422 6.556570 5.489251 30 C 7.510470 7.994357 9.381569 7.631564 6.287114 31 C 8.882116 9.323325 10.679010 8.929401 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158874 3.519310 1.086965 2.718531 36 H 2.163852 4.222285 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727418 38 H 3.217453 2.426806 2.678849 3.754484 3.735695 39 H 3.715924 3.897553 2.124791 3.557364 4.884526 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756698 6.230366 5.514563 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334651 6.776632 8.535252 6.906685 4.843737 46 H 4.536222 5.281605 6.177569 4.507741 3.699362 47 H 8.271501 8.665068 10.352897 8.619762 6.853693 48 H 7.009062 7.573965 8.532538 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408842 4.183398 6.832180 4.136888 4.805311 22 C 6.630140 7.218194 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713646 1.466523 9.229006 9.082047 25 C 4.524885 4.138692 7.343683 5.119429 4.769646 26 C 9.089191 9.062414 2.503048 10.450090 10.429769 27 C 8.086094 7.495277 2.473957 9.374119 8.860143 28 C 10.280442 10.050631 3.768628 11.631393 11.428048 29 C 9.401582 8.657397 3.750135 10.671023 10.009276 30 C 10.425309 9.874089 4.258832 11.736602 11.242196 31 C 11.767860 11.088269 5.685660 13.063116 12.444244 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704314 34 H 2.948121 4.201325 4.645756 4.234731 5.203376 35 H 4.561423 3.783862 4.042497 5.577359 4.943079 36 H 3.386631 2.934394 5.317672 4.161624 3.785817 37 H 4.563279 4.567144 4.301569 5.516593 5.516056 38 H 3.950531 2.846107 4.892414 4.996621 4.154609 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350056 4.695226 7.061139 4.014587 5.210183 43 H 7.542374 8.249843 2.210084 8.887733 9.511551 44 H 5.392711 4.652202 8.082074 5.858652 5.164942 45 H 9.207315 9.450301 2.733279 10.574902 10.795519 46 H 7.330127 6.545241 2.659115 8.569879 7.894911 47 H 11.206161 11.074278 4.641329 12.567718 12.451902 48 H 9.742654 8.743324 4.614765 10.953836 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761722 8.799866 0.000000 24 C 7.889523 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204228 8.115844 0.000000 26 C 8.910471 3.019374 11.032942 1.398951 9.210015 27 C 8.126306 3.764533 9.687885 1.398626 8.015498 28 C 9.991261 4.399000 12.128454 2.417414 10.087867 29 C 9.296291 4.943703 10.913593 2.418031 9.005928 30 C 10.170437 5.203060 12.078939 2.792512 9.998645 31 C 11.424615 6.606479 13.343503 4.219359 11.110405 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779419 6.088762 4.654251 3.879716 34 H 2.642706 4.402561 5.188255 5.930569 4.126456 35 H 6.314924 4.844165 5.705692 4.822747 6.493040 36 H 5.973246 5.788578 4.299583 6.342462 6.424440 37 H 6.864150 4.693259 5.910815 5.330206 7.510001 38 H 3.744630 5.589148 5.043354 5.593857 3.222445 39 H 4.669761 7.182496 3.363348 7.317101 4.217480 40 H 4.587823 8.500850 2.156269 9.957271 5.816612 41 H 5.637110 9.353545 2.136792 9.739870 5.278683 42 H 1.077124 6.819327 4.894602 8.231703 3.143079 43 H 7.507769 1.076271 9.767090 2.938355 8.439186 44 H 3.127448 8.503144 5.729778 8.726140 1.077030 45 H 9.005031 2.721331 11.277823 2.156389 9.523234 46 H 7.544302 4.025675 8.785912 2.139168 7.330820 47 H 10.825773 5.057555 13.115262 3.397043 10.980282 48 H 9.665421 5.881907 11.063420 3.397907 9.161391 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366733 33 H 5.700712 4.999876 6.808032 6.231145 7.041214 34 H 6.923234 6.443554 8.159223 7.755410 8.531042 35 H 6.172955 4.573595 7.098124 5.754557 6.922976 36 H 7.650974 6.267266 8.691239 7.496003 8.627376 37 H 6.514714 5.462692 7.588442 6.702693 7.674093 38 H 6.891056 5.291608 7.754825 6.369189 7.531037 39 H 8.694441 6.920960 9.574782 7.990972 9.265922 40 H 11.121564 10.208018 12.351333 11.532249 12.544071 41 H 11.112943 9.385132 12.036473 10.454502 11.740941 42 H 9.187494 8.623268 10.347462 9.848552 10.652782 43 H 2.910400 4.307467 4.243384 5.305603 5.282747 44 H 9.823166 8.485913 10.599484 9.368226 10.394106 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358960 3.320348 0.000000 34 H 9.900626 2.562846 1.772888 0.000000 35 H 8.158433 3.051447 4.241237 4.684683 0.000000 36 H 9.896332 2.503582 4.718172 4.514447 1.770872 37 H 8.971574 2.478920 4.893476 4.822193 1.768347 38 H 8.703064 4.021760 2.542105 3.481320 3.451793 39 H 10.411924 4.275017 4.487696 4.651914 3.447653 40 H 13.897056 4.515765 6.118435 4.701824 6.460995 41 H 12.878482 5.762694 6.552191 6.205032 5.489078 42 H 11.953117 4.685807 3.631677 2.541024 6.706770 43 H 6.615915 5.155744 4.595139 5.162657 5.902278 44 H 11.418304 6.842989 4.766718 5.174416 7.102116 45 H 4.570566 6.835338 5.862806 6.895538 6.658318 46 H 4.585395 5.543558 4.556080 5.982342 3.686138 47 H 2.667186 8.938090 7.672404 8.974675 8.124942 48 H 2.667297 8.013398 6.747044 8.315322 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791241 0.000000 39 H 3.055463 4.604984 2.384970 0.000000 40 H 4.984564 6.186020 5.968014 4.938624 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989130 4.556784 5.337875 4.230127 43 H 6.830527 5.666497 6.564177 8.234037 9.338810 44 H 7.101547 8.264566 3.739656 4.574153 6.584474 45 H 7.985991 6.764689 7.383916 9.193939 11.159252 46 H 5.410236 4.809976 4.430577 5.916686 9.453748 47 H 9.686105 8.518097 8.764767 10.624361 13.251034 48 H 7.716461 7.080940 6.490661 7.973158 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128124 0.000000 43 H 10.392406 7.465851 0.000000 44 H 5.474068 4.155701 9.290449 0.000000 45 H 11.551907 9.162488 2.247666 10.213669 0.000000 46 H 8.373044 8.100909 4.775003 7.773807 4.281633 47 H 13.082134 11.137074 4.691923 11.499576 2.448973 48 H 10.396478 10.303215 6.323593 9.415011 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650680136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252485251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003356 -0.000002064 2 9 0.000000372 -0.000003450 -0.000000988 3 9 0.000000156 -0.000000142 -0.000000577 4 8 -0.000000187 0.000001346 0.000000624 5 7 -0.000000477 -0.000001868 0.000003011 6 7 0.000000405 0.000000228 -0.000001294 7 7 -0.000000900 -0.000000009 0.000003840 8 7 -0.000000778 -0.000002181 0.000005098 9 7 -0.000000370 0.000005144 0.000000465 10 6 0.000000195 -0.000000362 -0.000000120 11 6 0.000000462 -0.000000534 -0.000001868 12 6 -0.000000201 -0.000001902 0.000001357 13 6 0.000000045 -0.000000253 -0.000000202 14 6 0.000000690 0.000000951 -0.000003201 15 6 0.000000609 -0.000001028 -0.000001761 16 6 0.000000198 -0.000001931 -0.000000229 17 6 -0.000000153 0.000001351 0.000000011 18 6 0.000000200 -0.000000603 -0.000001563 19 6 0.000000319 -0.000001824 -0.000000766 20 6 -0.000000146 0.000001400 -0.000000004 21 6 -0.000000948 -0.000002935 0.000003774 22 6 0.000000635 -0.000002482 -0.000001665 23 6 0.000000143 -0.000000134 -0.000000645 24 6 0.000000243 0.000000597 -0.000000894 25 6 -0.000001391 -0.000000755 0.000005245 26 6 0.000000134 -0.000000102 -0.000001039 27 6 0.000000008 0.000002425 -0.000000483 28 6 0.000000028 0.000001089 -0.000000605 29 6 -0.000000173 0.000003586 -0.000000131 30 6 -0.000000065 0.000002991 -0.000000307 31 6 -0.000000422 0.000004009 0.000000279 32 1 0.000000620 -0.000001895 -0.000002392 33 1 -0.000000252 -0.000001640 0.000001689 34 1 -0.000000021 -0.000003302 0.000000824 35 1 0.000000477 0.000002251 -0.000002634 36 1 0.000000671 0.000001331 -0.000003259 37 1 0.000001001 0.000000750 -0.000004506 38 1 -0.000000566 0.000001422 0.000001958 39 1 -0.000000241 0.000002592 0.000000448 40 1 0.000000415 -0.000003101 -0.000001076 41 1 -0.000000172 0.000002703 0.000000202 42 1 -0.000000446 -0.000004369 0.000003125 43 1 0.000000610 -0.000003403 -0.000001659 44 1 -0.000001458 0.000000357 0.000006301 45 1 0.000000410 -0.000001498 -0.000001350 46 1 -0.000000042 0.000002943 -0.000000505 47 1 0.000000142 0.000000561 -0.000000643 48 1 -0.000000335 0.000005032 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000061 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= 7.73D-12 DEPred=-1.26D-11 R=-6.12D-01 Trust test=-6.12D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.33790549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 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D48 -3.03885 0.00000 0.00000 0.00000 0.00000 -3.03885 D49 0.10290 0.00000 0.00000 0.00000 0.00000 0.10290 D50 1.18512 -0.00000 0.00000 0.00000 0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 0.00000 0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 0.00000 0.00000 -0.93621 D53 2.20555 0.00000 0.00000 0.00000 0.00000 2.20555 D54 1.12685 -0.00000 0.00000 0.00001 0.00001 1.12686 D55 -0.97235 -0.00000 0.00000 0.00001 0.00001 -0.97234 D56 -3.06685 -0.00000 0.00000 0.00001 0.00001 -3.06684 D57 -1.04099 0.00000 0.00000 0.00000 0.00000 -1.04098 D58 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14018 D59 1.04850 0.00000 0.00000 0.00001 0.00001 1.04851 D60 -3.11263 -0.00000 0.00000 0.00001 0.00001 -3.11262 D61 1.07135 -0.00000 0.00000 0.00001 0.00001 1.07136 D62 -1.02314 -0.00000 0.00000 0.00001 0.00001 -1.02313 D63 1.84640 -0.00000 0.00000 0.00001 0.00001 1.84641 D64 -1.28852 0.00000 0.00000 0.00002 0.00002 -1.28851 D65 -2.27434 -0.00000 0.00000 0.00001 0.00001 -2.27433 D66 0.87391 0.00000 0.00000 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0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00369 D86 -3.13869 0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06199 -0.00000 0.00000 -0.00007 -0.00007 -3.06206 D90 0.07937 -0.00000 0.00000 -0.00007 -0.00007 0.07930 D91 0.08232 -0.00000 0.00000 -0.00007 -0.00007 0.08225 D92 -3.05950 -0.00000 0.00000 -0.00007 -0.00007 -3.05957 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13292 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000044 0.000004 NO Predicted change in Energy=-2.884395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744614 -1.568491 2.601275 2 9 0 -3.556826 -0.948630 1.732524 3 9 0 -6.924185 -0.956208 -1.508408 4 8 0 -0.782468 0.317858 -1.213080 5 7 0 -2.185497 1.986122 0.811771 6 7 0 1.563807 -1.043267 0.235915 7 7 0 -1.977162 2.728105 -0.296802 8 7 0 -3.799951 3.456481 0.806355 9 7 0 8.661253 0.770502 -1.745153 10 6 0 -1.503146 -0.183684 -0.114892 11 6 0 -0.863793 -1.545517 0.272714 12 6 0 -1.377425 0.813503 1.056454 13 6 0 -2.968402 -0.395094 -0.486711 14 6 0 -0.773890 -2.473143 -0.935663 15 6 0 0.492086 -1.363930 0.888183 16 6 0 -3.929419 -0.769885 0.444913 17 6 0 -3.407416 -0.218015 -1.795942 18 6 0 2.656639 -0.934468 1.064363 19 6 0 -5.260755 -0.964989 0.137161 20 6 0 -4.734551 -0.403536 -2.158093 21 6 0 -3.281025 2.423677 1.445430 22 6 0 2.397073 -1.182622 2.384939 23 6 0 -5.637974 -0.774166 -1.179981 24 6 0 3.953436 -0.572928 0.482731 25 6 0 -2.970362 3.596938 -0.251942 26 6 0 5.120780 -0.537318 1.252863 27 6 0 4.031250 -0.254716 -0.876989 28 6 0 6.331883 -0.191457 0.686106 29 6 0 5.237751 0.091805 -1.455190 30 6 0 6.396812 0.125713 -0.674827 31 6 0 7.646046 0.481615 -1.265288 32 1 0 -1.518441 -1.986341 1.025256 33 1 0 -0.334397 1.113606 1.139808 34 1 0 -1.701150 0.378205 1.996724 35 1 0 -0.098826 -2.050054 -1.675107 36 1 0 -1.754769 -2.608254 -1.388312 37 1 0 -0.394657 -3.447289 -0.632385 38 1 0 -1.022499 1.255011 -1.303312 39 1 0 -2.679169 0.066378 -2.540518 40 1 0 -5.972091 -1.251193 0.896148 41 1 0 -5.068092 -0.265291 -3.175516 42 1 0 -3.649138 1.970926 2.350807 43 1 0 3.071644 -1.160872 3.223295 44 1 0 -3.091755 4.355836 -1.006482 45 1 0 5.088233 -0.786785 2.303861 46 1 0 3.129421 -0.282635 -1.469900 47 1 0 7.228731 -0.167664 1.287782 48 1 0 5.289369 0.336974 -2.506104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431855 0.000000 3 F 8.722091 4.673629 0.000000 4 O 4.521017 4.240004 6.279423 0.000000 5 N 4.941978 3.367655 6.041167 2.975166 0.000000 6 N 2.557707 5.335698 8.665810 3.075265 4.854492 7 N 5.853858 4.486857 6.286111 2.841857 1.350139 8 N 7.008933 4.507981 5.881393 4.799403 2.183677 9 N 9.329282 12.819170 15.682585 9.469523 11.210155 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830141 3.120857 6.344134 2.384609 3.809194 12 C 3.544491 2.883049 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822974 14 C 3.954008 4.145853 6.360445 2.804767 4.993116 15 C 1.743645 4.156811 7.804548 2.977953 4.289305 16 C 5.209055 1.352301 3.580336 3.719600 3.281985 17 C 6.196666 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249303 9.920273 4.310745 5.660382 19 C 6.519244 2.334272 2.339866 4.850144 4.315249 20 C 7.350507 4.101349 2.349901 4.127035 4.585655 21 C 5.786117 3.395724 5.781124 4.212474 1.339089 22 C 1.710648 5.994106 10.104221 5.030573 5.789279 23 C 7.460984 3.583895 1.339904 4.976902 4.848285 24 C 3.971890 7.622806 11.064998 5.108626 6.659091 25 C 6.973059 4.994420 6.159753 4.057466 2.083800 26 C 4.693864 8.700580 12.364517 6.454498 7.742351 27 C 4.962489 8.054189 10.996015 4.859288 6.820645 28 C 6.064789 9.972706 13.458235 7.381077 8.792235 29 C 6.276923 9.412152 12.207123 6.029324 7.989502 30 C 6.749111 10.296817 13.390832 7.201992 8.906577 31 C 8.172086 11.684896 14.643021 8.430266 10.160558 32 H 2.789239 2.394177 6.058275 3.295623 4.033733 33 H 3.239413 3.871456 7.397465 2.523898 2.072550 34 H 3.183845 2.296481 6.430140 3.339230 2.055263 35 H 4.385287 4.978238 6.914465 2.507557 5.179718 36 H 4.821289 3.967541 5.428310 3.088399 5.112161 37 H 3.909524 4.672837 7.043269 3.829352 5.900394 38 H 5.132314 4.527156 6.305668 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328693 3.894479 40 H 6.937022 2.573825 2.602957 5.817469 4.982532 41 H 8.298023 5.180707 2.588764 4.749504 5.410792 42 H 5.647589 2.985733 5.847015 4.863303 2.123937 43 H 2.442975 6.797356 11.061080 6.059887 6.584569 44 H 7.926619 5.987971 6.569419 4.656260 3.121360 45 H 4.423409 8.665429 12.603979 6.932117 7.926064 46 H 4.890316 7.443451 10.076218 3.966033 6.213020 47 H 6.762496 10.822936 14.448028 8.406507 9.669181 48 H 7.097247 9.893124 12.322281 6.208017 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024460 2.251677 0.000000 9 N 7.588684 10.913560 13.000242 0.000000 10 C 3.204396 2.955723 4.401682 10.338435 0.000000 11 C 2.479285 4.452840 5.824584 10.008109 1.553576 12 C 3.573755 2.420059 3.593955 10.422375 1.543451 13 C 4.635002 3.282224 4.147061 11.755474 1.526407 14 C 2.980263 5.376708 6.881287 10.009916 2.539114 15 C 1.294938 4.924036 6.454815 8.844521 2.525885 16 C 5.503994 4.073989 4.243768 12.872226 2.558087 17 C 5.433466 3.601759 4.519729 12.109192 2.540345 18 C 1.375662 6.061297 7.812461 6.845122 4.388409 19 C 6.825726 4.960772 4.704377 14.155471 3.846244 20 C 6.768297 4.568892 4.955921 13.453492 3.829488 21 C 6.079065 2.197296 1.320752 12.471199 3.520482 22 C 2.309125 6.451314 7.900399 7.753213 4.739066 23 C 7.344579 5.142709 5.022174 14.393517 4.310439 24 C 2.447951 6.832019 8.743905 5.378830 5.502995 25 C 6.506013 1.320352 1.352012 12.062873 4.057660 26 C 3.733929 7.965252 9.784132 4.820108 6.772903 27 C 2.819334 6.733116 8.828042 4.820966 5.587072 28 C 4.864442 8.861725 10.769214 3.501764 7.875871 29 C 4.200724 7.768327 9.905336 3.502154 6.878371 30 C 5.055086 8.777174 10.828752 2.586319 7.925818 31 C 6.447674 9.929290 12.006347 1.159471 9.245201 32 H 3.318539 4.917750 5.905719 10.904198 2.133013 33 H 3.012027 2.714614 4.196465 9.453171 2.150165 34 H 3.972527 3.295220 3.911231 11.024289 2.194048 35 H 2.725798 5.315889 7.083636 9.203229 2.808865 36 H 4.012511 5.451384 6.766118 10.956133 2.750173 37 H 3.220070 6.383763 7.831222 10.051743 3.485350 38 H 3.786857 2.023475 4.124488 9.705928 1.926968 39 H 5.190640 3.551319 4.893926 11.390065 2.707253 40 H 7.567622 5.763454 5.185407 15.006615 4.704598 41 H 7.498346 5.176993 5.595986 13.842461 4.699246 42 H 6.382235 3.221592 2.148243 13.029337 3.915009 43 H 3.348409 7.280499 8.624405 7.723951 5.746920 44 H 7.236583 2.096538 2.144005 12.309893 4.891406 45 H 4.094357 8.308893 9.962311 5.620154 7.047012 46 H 2.437111 6.043004 8.196250 5.637910 4.827682 47 H 5.827904 9.779818 11.618865 3.482954 8.843836 48 H 4.827374 7.962473 10.164617 3.483762 7.219919 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874822 3.847592 2.481827 0.000000 16 C 3.166910 3.064926 1.389944 3.842452 4.483200 17 C 3.537177 3.649802 1.392184 3.572275 4.870706 18 C 3.659718 4.396492 5.859851 4.258656 2.213768 19 C 4.437191 4.369026 2.443129 4.853601 5.815357 20 C 4.711232 4.804663 2.431639 4.632974 6.125349 21 C 4.792992 2.523421 3.431671 5.994512 5.375208 22 C 3.902107 4.471714 6.136359 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158055 6.496366 24 C 4.918916 5.537998 6.991659 5.288692 3.573656 25 C 5.581912 3.463648 3.998929 6.491367 6.156188 26 C 6.147542 6.640027 8.275338 6.579072 4.716045 27 C 5.191284 5.842350 7.011929 5.292847 4.107538 28 C 7.333630 7.783349 9.376154 7.637292 5.959761 29 C 6.549451 7.112647 8.277437 6.556575 5.489252 30 C 7.510474 7.994319 9.381570 7.631582 6.287115 31 C 8.882120 9.323285 10.679012 8.929421 7.695622 32 H 1.090509 2.803567 2.630684 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167193 2.623847 34 H 2.715526 1.085537 2.893331 4.193910 3.012338 35 H 2.152612 4.158870 3.519325 1.086965 2.718530 36 H 2.163852 4.222285 2.680275 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727421 38 H 3.217452 2.426808 2.678846 3.754477 3.735702 39 H 3.715921 3.897555 2.124791 3.557361 4.884530 40 H 5.154610 5.039804 3.415750 5.645351 6.465165 41 H 5.586179 5.717900 3.413973 5.322755 6.973969 42 H 4.943884 2.859311 3.756721 6.230384 5.514551 43 H 4.933715 5.327999 7.129706 5.814388 3.485411 44 H 6.436313 4.443282 4.780869 7.211967 7.010663 45 H 6.334655 6.776554 8.535226 6.906722 4.843739 46 H 4.536224 5.281632 6.177601 4.507723 3.699363 47 H 8.271505 8.664994 10.352878 8.619796 6.853694 48 H 7.009065 7.573971 8.532564 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742954 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080582 2.420807 0.000000 21 C 3.408854 4.183420 6.832145 4.136902 4.805335 22 C 6.630125 7.218195 1.368531 7.983872 8.491536 23 C 2.357851 2.379937 8.594382 1.383318 1.382115 24 C 7.885406 7.713654 1.466523 9.229001 9.082057 25 C 4.524880 4.138697 7.343667 5.119422 4.769650 26 C 9.089168 9.062412 2.503048 10.450070 10.429769 27 C 8.086103 7.495304 2.473958 9.374132 8.860171 28 C 10.280421 10.050633 3.768628 11.631378 11.428053 29 C 9.401590 8.657425 3.750136 10.671036 10.009307 30 C 10.425303 9.874104 4.258832 11.736602 11.242216 31 C 11.767855 11.088286 5.685661 13.063117 12.444266 32 H 2.762133 3.828102 4.305725 3.979546 4.793990 33 H 4.117596 4.453683 3.625824 5.440116 5.704316 34 H 2.948120 4.201326 4.645722 4.234730 5.203378 35 H 4.561443 3.783879 4.042502 5.577383 4.943101 36 H 3.386653 2.934391 5.317678 4.161650 3.785822 37 H 4.563289 4.567143 4.301585 5.516604 5.516058 38 H 3.950528 2.846105 4.892419 4.996616 4.154606 39 H 3.342941 1.079637 6.516725 3.859828 2.142817 40 H 2.146574 3.859062 8.636180 1.078875 3.402706 41 H 3.828667 2.159468 8.837185 3.391242 1.079588 42 H 3.350080 4.695255 7.061096 4.014616 5.210217 43 H 7.542357 8.249845 2.210084 8.887714 9.511549 44 H 5.392703 4.652204 8.082064 5.858640 5.164940 45 H 9.207281 9.450288 2.733279 10.574872 10.795508 46 H 7.330152 6.545282 2.659116 8.569907 7.894953 47 H 11.206133 11.074273 4.641328 12.567694 12.451900 48 H 9.742673 8.743364 4.614766 10.953861 10.057258 21 22 23 24 25 21 C 0.000000 22 C 6.791823 0.000000 23 C 4.761743 8.799857 0.000000 24 C 7.889477 2.532270 9.736543 0.000000 25 C 2.086654 7.655501 5.204225 8.115818 0.000000 26 C 8.910382 3.019370 11.032934 1.398951 9.209946 27 C 8.126302 3.764535 9.687906 1.398626 8.015516 28 C 9.991171 4.398997 12.128451 2.417414 10.087796 29 C 9.296277 4.943704 10.913617 2.418031 9.005936 30 C 10.170381 5.203059 12.078950 2.792512 9.998609 31 C 11.424555 6.606478 13.343517 4.219359 11.110366 32 H 4.767757 4.222080 4.827317 5.677456 5.908664 33 H 3.239183 3.779411 6.088763 4.654209 3.879719 34 H 2.642704 4.402536 5.188256 5.930528 4.126456 35 H 6.314936 4.844164 5.705717 4.822758 6.493045 36 H 5.973264 5.788579 4.299601 6.342473 6.424439 37 H 6.864159 4.693263 5.910823 5.330230 7.510002 38 H 3.744636 5.589162 5.043350 5.593858 3.222448 39 H 4.669783 7.182504 3.363347 7.317117 4.217491 40 H 4.587833 8.500830 2.156269 9.957261 5.816601 41 H 5.637135 9.353547 2.136792 9.739886 5.278690 42 H 1.077124 6.819289 4.894636 8.231648 3.143080 43 H 7.507742 1.076271 9.767079 2.938354 8.439186 44 H 3.127449 8.503146 5.729769 8.726121 1.077030 45 H 9.004912 2.721324 11.277803 2.156389 9.523136 46 H 7.544341 4.025679 8.785947 2.139168 7.330884 47 H 10.825658 5.057550 13.115251 3.397043 10.980186 48 H 9.665433 5.881909 11.063456 3.397907 9.161428 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799319 6.116873 8.060039 7.491157 8.366737 33 H 5.700640 4.999865 6.807960 6.231125 7.041165 34 H 6.923167 6.443541 8.159157 7.755390 8.530997 35 H 6.172979 4.573593 7.098149 5.754560 6.922993 36 H 7.650997 6.267265 8.691263 7.496007 8.627393 37 H 6.514763 5.462692 7.588492 6.702702 7.674125 38 H 6.891035 5.291636 7.754804 6.369211 7.531035 39 H 8.694446 6.920993 9.574792 7.991007 9.265946 40 H 11.121540 10.208027 12.351313 11.532258 12.544066 41 H 11.112950 9.385167 12.036486 10.454541 11.740968 42 H 9.187395 8.623253 10.347362 9.848527 10.652716 43 H 2.910392 4.307470 4.243378 5.305605 5.282745 44 H 9.823102 8.485939 10.599419 9.368243 10.394077 45 H 1.080689 3.393836 2.125609 3.863255 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358909 3.320355 0.000000 34 H 9.900579 2.562852 1.772888 0.000000 35 H 8.158451 3.051447 4.241225 4.684680 0.000000 36 H 9.896350 2.503585 4.718166 4.514452 1.770872 37 H 8.971608 2.478917 4.893472 4.822192 1.768348 38 H 8.703060 4.021759 2.542109 3.481320 3.451790 39 H 10.411949 4.275007 4.487699 4.651916 3.447664 40 H 13.897052 4.515762 6.118434 4.701823 6.461020 41 H 12.878514 5.762683 6.552193 6.205034 5.489099 42 H 11.953048 4.685821 3.631669 2.541022 6.706786 43 H 6.615912 5.155740 4.595137 5.162634 5.902276 44 H 11.418272 6.842988 4.766722 5.174416 7.102120 45 H 4.570565 6.835343 5.862715 6.895452 6.658350 46 H 4.585395 5.543558 4.556105 5.982357 3.686117 47 H 2.667186 8.938095 7.672318 8.974594 8.124974 48 H 2.667297 8.013399 6.747042 8.315317 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932971 4.791237 0.000000 39 H 3.055446 4.604978 2.384969 0.000000 40 H 4.984594 6.186034 5.968009 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207942 6.989144 4.556791 5.337902 4.230153 43 H 6.830526 5.666499 6.564196 8.234047 9.338785 44 H 7.101541 8.264566 3.739659 4.574161 6.584459 45 H 7.986023 6.764755 7.383880 9.193935 11.159216 46 H 5.410219 4.809947 4.430637 5.916734 9.453772 47 H 9.686136 8.518159 8.764735 10.624366 13.251005 48 H 7.716456 7.080933 6.490699 7.973205 11.870891 41 42 43 44 45 41 H 0.000000 42 H 6.128159 0.000000 43 H 10.392407 7.465808 0.000000 44 H 5.474069 4.155702 9.290456 0.000000 45 H 11.551903 9.162359 2.247651 10.213576 0.000000 46 H 8.373090 8.100937 4.775009 7.773879 4.281633 47 H 13.082141 11.136948 4.691913 11.499484 2.448971 48 H 10.396529 10.303217 6.323596 9.415060 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654241765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256047010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 -0.000003235 -0.000002004 2 9 0.000000455 -0.000003501 -0.000000788 3 9 0.000000138 -0.000000139 -0.000000652 4 8 -0.000000296 0.000001455 0.000000608 5 7 -0.000000746 -0.000001797 0.000003123 6 7 0.000000217 0.000000106 -0.000001498 7 7 -0.000000900 -0.000000470 0.000004061 8 7 -0.000001343 -0.000002519 0.000005110 9 7 -0.000000396 0.000005028 0.000000515 10 6 -0.000000165 -0.000000275 0.000000155 11 6 0.000000532 -0.000000901 -0.000001934 12 6 -0.000000206 -0.000001858 0.000001327 13 6 0.000000103 -0.000000301 -0.000000125 14 6 0.000000633 0.000001119 -0.000003080 15 6 0.000000328 -0.000001021 -0.000001782 16 6 0.000000283 -0.000001736 -0.000000953 17 6 -0.000000046 0.000001361 0.000000207 18 6 0.000000452 -0.000000643 -0.000001174 19 6 0.000000245 -0.000001869 -0.000000790 20 6 -0.000000020 0.000001461 -0.000000058 21 6 -0.000000453 -0.000002926 0.000003510 22 6 0.000000426 -0.000002449 -0.000001589 23 6 0.000000131 -0.000000243 -0.000000226 24 6 0.000000117 0.000000575 -0.000001027 25 6 -0.000000999 -0.000000370 0.000005364 26 6 0.000000380 -0.000000048 -0.000000932 27 6 -0.000000036 0.000002477 -0.000000576 28 6 0.000000171 0.000001068 -0.000000779 29 6 -0.000000060 0.000003672 -0.000000136 30 6 -0.000000085 0.000002866 -0.000000117 31 6 -0.000000373 0.000004201 0.000000159 32 1 0.000000710 -0.000001850 -0.000002480 33 1 -0.000000301 -0.000001685 0.000001643 34 1 0.000000035 -0.000003161 0.000000744 35 1 0.000000471 0.000002228 -0.000002641 36 1 0.000000683 0.000001313 -0.000003264 37 1 0.000001017 0.000000711 -0.000004507 38 1 -0.000000507 0.000001487 0.000001847 39 1 -0.000000244 0.000002610 0.000000421 40 1 0.000000462 -0.000003096 -0.000001112 41 1 -0.000000219 0.000002703 0.000000145 42 1 -0.000000451 -0.000004312 0.000003029 43 1 0.000000567 -0.000003433 -0.000001707 44 1 -0.000001506 0.000000422 0.000006254 45 1 0.000000386 -0.000001571 -0.000001309 46 1 -0.000000090 0.000002997 -0.000000488 47 1 0.000000074 0.000000491 -0.000000690 48 1 -0.000000348 0.000005061 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001870 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 0.000000068 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= 1.59D-11 DEPred=-2.88D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.94122854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49623 0.50377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 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-0.00000 -0.00277 D96 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 -0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 0.00000 0.00261 D104 -3.13292 0.00000 0.00000 -0.00000 0.00000 -3.13291 D105 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D106 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 -0.00000 0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D113 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.325504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568459 2.601289 2 9 0 -3.556833 -0.948637 1.732520 3 9 0 -6.924173 -0.956226 -1.508431 4 8 0 -0.782465 0.317870 -1.213065 5 7 0 -2.185514 1.986126 0.811777 6 7 0 1.563811 -1.043261 0.235923 7 7 0 -1.977170 2.728114 -0.296791 8 7 0 -3.799981 3.456470 0.806343 9 7 0 8.661258 0.770467 -1.745176 10 6 0 -1.503147 -0.183676 -0.114882 11 6 0 -0.863789 -1.545507 0.272727 12 6 0 -1.377438 0.813511 1.056465 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773884 -2.473134 -0.935648 15 6 0 0.492090 -1.363914 0.888195 16 6 0 -3.929419 -0.769891 0.444907 17 6 0 -3.407407 -0.218012 -1.795943 18 6 0 2.656645 -0.934457 1.064369 19 6 0 -5.260753 -0.965003 0.137147 20 6 0 -4.734538 -0.403539 -2.158102 21 6 0 -3.281055 2.423669 1.445422 22 6 0 2.397079 -1.182597 2.384947 23 6 0 -5.637965 -0.774178 -1.179996 24 6 0 3.953441 -0.572927 0.482731 25 6 0 -2.970378 3.596939 -0.251941 26 6 0 5.120794 -0.537350 1.252852 27 6 0 4.031247 -0.254692 -0.876985 28 6 0 6.331896 -0.191497 0.686089 29 6 0 5.237747 0.091820 -1.455192 30 6 0 6.396816 0.125697 -0.674839 31 6 0 7.646050 0.481589 -1.265306 32 1 0 -1.518436 -1.986331 1.025269 33 1 0 -0.334412 1.113620 1.139826 34 1 0 -1.701166 0.378211 1.996733 35 1 0 -0.098825 -2.050043 -1.675096 36 1 0 -1.754763 -2.608253 -1.388294 37 1 0 -0.394644 -3.447278 -0.632369 38 1 0 -1.022498 1.255022 -1.303297 39 1 0 -2.679156 0.066387 -2.540514 40 1 0 -5.972091 -1.251212 0.896129 41 1 0 -5.068074 -0.265293 -3.175526 42 1 0 -3.649177 1.970912 2.350792 43 1 0 3.071650 -1.160840 3.223302 44 1 0 -3.091767 4.355839 -1.006480 45 1 0 5.088253 -0.786838 2.303845 46 1 0 3.129411 -0.282587 -1.469887 47 1 0 7.228751 -0.167730 1.287756 48 1 0 5.289358 0.337008 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521008 4.240003 6.279422 0.000000 5 N 4.941974 3.367657 6.041166 2.975165 0.000000 6 N 2.557707 5.335705 8.665807 3.075264 4.854506 7 N 5.853848 4.486862 6.286118 2.841857 1.350139 8 N 7.008933 4.507981 5.881381 4.799398 2.183677 9 N 9.329282 12.819182 15.682576 9.469524 11.210187 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544487 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145844 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289309 16 C 5.209062 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249314 9.920274 4.310742 5.660398 19 C 6.519252 2.334272 2.339866 4.850144 4.315249 20 C 7.350510 4.101348 2.349901 4.127034 4.585652 21 C 5.786118 3.395722 5.781112 4.212469 1.339089 22 C 1.710648 5.994119 10.104226 5.030566 5.789286 23 C 7.460990 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622818 11.064996 5.108625 6.659114 25 C 6.973052 4.994424 6.159755 4.057464 2.083800 26 C 4.693865 8.700600 12.364520 6.454503 7.742391 27 C 4.962489 8.054193 10.996004 4.859279 6.820652 28 C 6.064790 9.972725 13.458235 7.381082 8.792276 29 C 6.276923 9.412157 12.207110 6.029318 7.989515 30 C 6.749112 10.296830 13.390825 7.201992 8.906605 31 C 8.172087 11.684909 14.643013 8.430266 10.160588 32 H 2.789242 2.394175 6.058279 3.295624 4.033731 33 H 3.239402 3.871457 7.397464 2.523898 2.072550 34 H 3.183846 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978229 6.914448 2.507558 5.179717 36 H 4.821292 3.967526 5.428298 3.088409 5.112160 37 H 3.909530 4.672831 7.043264 3.829354 5.900394 38 H 5.132304 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937032 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749503 5.410788 42 H 5.647596 2.985725 5.846994 4.863297 2.123937 43 H 2.442975 6.797371 11.061087 6.059879 6.584575 44 H 7.926610 5.987977 6.569424 4.656258 3.121360 45 H 4.423411 8.665455 12.603988 6.932125 7.926114 46 H 4.890314 7.443446 10.076201 3.966015 6.213009 47 H 6.762498 10.822959 14.448033 8.406515 9.669232 48 H 7.097246 9.893124 12.322262 6.208007 8.342759 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588683 10.913586 13.000283 0.000000 10 C 3.204400 2.955725 4.401678 10.338442 0.000000 11 C 2.479284 4.452842 5.824581 10.008107 1.553577 12 C 3.573771 2.420059 3.593955 10.422402 1.543450 13 C 4.635003 3.282228 4.147052 11.755475 1.526407 14 C 2.980257 5.376711 6.881279 10.009905 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503997 4.073995 4.243762 12.872231 2.558087 17 C 5.433463 3.601762 4.519715 12.109184 2.540345 18 C 1.375662 6.061305 7.812480 6.845122 4.388413 19 C 6.825727 4.960779 4.704370 14.155472 3.846244 20 C 6.768294 4.568896 4.955905 13.453481 3.829488 21 C 6.079081 2.197296 1.320752 12.471240 3.520477 22 C 2.309125 6.451313 7.900411 7.753213 4.739067 23 C 7.344577 5.142715 5.022161 14.393510 4.310439 24 C 2.447950 6.832033 8.743931 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062904 4.057660 26 C 3.733928 7.965283 9.784181 4.820108 6.772915 27 C 2.819334 6.733114 8.828049 4.820966 5.587071 28 C 4.864441 8.861758 10.769265 3.501764 7.875882 29 C 4.200724 7.768331 9.905349 3.502154 6.878370 30 C 5.055085 8.777194 10.828787 2.586319 7.925824 31 C 6.447673 9.929313 12.006385 1.159471 9.245207 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012047 2.714611 4.196466 9.453204 2.150165 34 H 3.972545 3.295220 3.911232 11.024318 2.194048 35 H 2.725795 5.315890 7.083628 9.203219 2.808863 36 H 4.012508 5.451391 6.766108 10.956123 2.750175 37 H 3.220058 6.383766 7.831216 10.051720 3.485350 38 H 3.786858 2.023475 4.124484 9.705935 1.926968 39 H 5.190635 3.551319 4.893910 11.390053 2.707253 40 H 7.567624 5.763462 5.185402 15.006618 4.704598 41 H 7.498341 5.176996 5.595968 13.842444 4.699245 42 H 6.382253 3.221592 2.148243 13.029383 3.915002 43 H 3.348409 7.280494 8.624417 7.723952 5.746920 44 H 7.236591 2.096538 2.144005 12.309921 4.891406 45 H 4.094356 8.308935 9.962374 5.620154 7.047028 46 H 2.437112 6.042983 8.196234 5.637911 4.827672 47 H 5.827903 9.779861 11.618930 3.482953 8.843851 48 H 4.827374 7.962467 10.164617 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842443 4.483203 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396507 5.859853 4.258652 2.213768 19 C 4.437190 4.369026 2.443129 4.853591 5.815359 20 C 4.711233 4.804662 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431662 5.994505 5.375213 22 C 3.902107 4.471721 6.136362 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496367 24 C 4.918915 5.538019 6.991661 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147541 6.640061 8.275346 6.579059 4.716045 27 C 5.191283 5.842359 7.011923 5.292845 4.107538 28 C 7.333628 7.783383 9.376162 7.637278 5.959761 29 C 6.549449 7.112660 8.277432 6.556571 5.489252 30 C 7.510472 7.994344 9.381571 7.631571 6.287115 31 C 8.882118 9.323311 10.679013 8.929409 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012346 35 H 2.152612 4.158872 3.519315 1.086965 2.718531 36 H 2.163852 4.222285 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715923 3.897554 2.124791 3.557362 4.884528 40 H 5.154608 5.039804 3.415750 5.645340 6.465168 41 H 5.586180 5.717899 3.413973 5.322752 6.973967 42 H 4.943879 2.859311 3.756707 6.230373 5.514558 43 H 4.933716 5.328004 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776594 8.535239 6.906704 4.843738 46 H 4.536223 5.281626 6.177587 4.507729 3.699363 47 H 8.271503 8.665034 10.352888 8.619778 6.853693 48 H 7.009064 7.573976 8.532554 6.864847 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742952 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408846 4.183407 6.832166 4.136893 4.805320 22 C 6.630133 7.218194 1.368531 7.983880 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885412 7.713650 1.466523 9.229005 9.082053 25 C 4.524882 4.138693 7.343678 5.119425 4.769647 26 C 9.089180 9.062413 2.503048 10.450081 10.429769 27 C 8.086101 7.495291 2.473957 9.374127 8.860158 28 C 10.280433 10.050632 3.768628 11.631387 11.428051 29 C 9.401588 8.657412 3.750136 10.671031 10.009293 30 C 10.425308 9.874097 4.258832 11.736604 11.242207 31 C 11.767859 11.088279 5.685661 13.063118 12.444256 32 H 2.762134 3.828107 4.305725 3.979549 4.793996 33 H 4.117596 4.453681 3.625842 5.440116 5.704315 34 H 2.948120 4.201325 4.645742 4.234730 5.203377 35 H 4.561431 3.783868 4.042500 5.577368 4.943087 36 H 3.386640 2.934393 5.317675 4.161635 3.785819 37 H 4.563283 4.567144 4.301575 5.516598 5.516057 38 H 3.950529 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350065 4.695237 7.061122 4.014598 5.210196 43 H 7.542366 8.249844 2.210084 8.887724 9.511550 44 H 5.392707 4.652202 8.082071 5.858646 5.164940 45 H 9.207299 9.450294 2.733279 10.574888 10.795514 46 H 7.330142 6.545263 2.659115 8.569895 7.894933 47 H 11.206148 11.074276 4.641329 12.567707 12.451901 48 H 9.742666 8.743346 4.614766 10.953850 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791839 0.000000 23 C 4.761730 8.799862 0.000000 24 C 7.889506 2.532270 9.736542 0.000000 25 C 2.086654 7.655504 5.204226 8.115836 0.000000 26 C 8.910431 3.019372 11.032938 1.398951 9.209984 27 C 8.126312 3.764534 9.687896 1.398626 8.015515 28 C 9.991222 4.398998 12.128453 2.417414 10.087837 29 C 9.296293 4.943703 10.913606 2.418031 9.005942 30 C 10.170417 5.203059 12.078945 2.792512 9.998635 31 C 11.424594 6.606479 13.343511 4.219359 11.110394 32 H 4.767752 4.222081 4.827321 5.677456 5.908664 33 H 3.239185 3.779416 6.088762 4.654235 3.879717 34 H 2.642705 4.402550 5.188255 5.930553 4.126456 35 H 6.314928 4.844166 5.705702 4.822753 6.493041 36 H 5.973254 5.788579 4.299590 6.342467 6.424440 37 H 6.864153 4.693261 5.910818 5.330215 7.510001 38 H 3.744633 5.589154 5.043351 5.593860 3.222446 39 H 4.669769 7.182499 3.363348 7.317109 4.217484 40 H 4.587826 8.500841 2.156269 9.957267 5.816607 41 H 5.637119 9.353546 2.136792 9.739878 5.278685 42 H 1.077124 6.819311 4.894615 8.231681 3.143079 43 H 7.507758 1.076271 9.767085 2.938355 8.439187 44 H 3.127448 8.503145 5.729773 8.726135 1.077030 45 H 9.004974 2.721327 11.277813 2.156389 9.523186 46 H 7.544331 4.025677 8.785931 2.139168 7.330862 47 H 10.825721 5.057553 13.115257 3.397043 10.980238 48 H 9.665438 5.881908 11.063439 3.397907 9.161421 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799317 6.116872 8.060037 7.491156 8.366735 33 H 5.700680 4.999878 6.808001 6.231144 7.041196 34 H 6.923204 6.443554 8.159194 7.755406 8.531025 35 H 6.172968 4.573593 7.098137 5.754557 6.922984 36 H 7.650985 6.267264 8.691251 7.496004 8.627384 37 H 6.514737 5.462687 7.588464 6.702692 7.674105 38 H 6.891047 5.291627 7.754817 6.369205 7.531040 39 H 8.694443 6.920978 9.574787 7.990991 9.265935 40 H 11.121553 10.208024 12.351325 11.532255 12.544070 41 H 11.112946 9.385150 12.036479 10.454522 11.740955 42 H 9.187450 8.623269 10.347419 9.848549 10.652758 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823137 8.485934 10.599456 9.368244 10.394099 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358941 3.320351 0.000000 34 H 9.900608 2.562848 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684681 0.000000 36 H 9.896340 2.503583 4.718170 4.514449 1.770872 37 H 8.971586 2.478919 4.893474 4.822193 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411937 4.275013 4.487697 4.651915 3.447657 40 H 13.897056 4.515763 6.118435 4.701824 6.461005 41 H 12.878498 5.762689 6.552192 6.205033 5.489086 42 H 11.953092 4.685813 3.631674 2.541023 6.706776 43 H 6.615913 5.155742 4.595139 5.162647 5.902279 44 H 11.418297 6.842989 4.766720 5.174416 7.102117 45 H 4.570565 6.835341 5.862762 6.895497 6.658335 46 H 4.585395 5.543558 4.556102 5.982356 3.686125 47 H 2.667186 8.938092 7.672365 8.974638 8.124959 48 H 2.667297 8.013398 6.747052 8.315327 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055457 4.604981 2.384969 0.000000 40 H 4.984577 6.186027 5.968011 4.938623 0.000000 41 H 4.434150 6.199486 4.709914 2.494029 4.285751 42 H 6.207924 6.989135 4.556787 5.337886 4.230137 43 H 6.830527 5.666498 6.564186 8.234041 9.338798 44 H 7.101545 8.264566 3.739657 4.574156 6.584467 45 H 7.986008 6.764721 7.383898 9.193936 11.159235 46 H 5.410226 4.809955 4.430614 5.916712 9.453762 47 H 9.686121 8.518126 8.764753 10.624363 13.251020 48 H 7.716457 7.080930 6.490687 7.973183 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465833 0.000000 44 H 5.474067 4.155701 9.290452 0.000000 45 H 11.551905 9.162427 2.247658 10.213623 0.000000 46 H 8.373068 8.100932 4.775007 7.773853 4.281633 47 H 13.082137 11.137017 4.691918 11.499534 2.448972 48 H 10.396504 10.303226 6.323594 9.415048 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651590891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253396057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2789 2603. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2031 85. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003304 -0.000002092 2 9 0.000000389 -0.000003463 -0.000000934 3 9 0.000000116 -0.000000148 -0.000000619 4 8 -0.000000211 0.000001415 0.000000662 5 7 -0.000000615 -0.000001728 0.000002953 6 7 0.000000269 0.000000151 -0.000001402 7 7 -0.000000934 -0.000000189 0.000004038 8 7 -0.000001062 -0.000002240 0.000005198 9 7 -0.000000439 0.000005086 0.000000508 10 6 -0.000000001 -0.000000310 -0.000000034 11 6 0.000000511 -0.000000636 -0.000001877 12 6 -0.000000208 -0.000001873 0.000001343 13 6 0.000000010 -0.000000291 -0.000000192 14 6 0.000000675 0.000001015 -0.000003161 15 6 0.000000469 -0.000001051 -0.000001741 16 6 0.000000323 -0.000001856 -0.000000521 17 6 -0.000000087 0.000001352 0.000000138 18 6 0.000000369 -0.000000608 -0.000001363 19 6 0.000000292 -0.000001852 -0.000000722 20 6 -0.000000068 0.000001432 -0.000000052 21 6 -0.000000669 -0.000003078 0.000003720 22 6 0.000000530 -0.000002471 -0.000001632 23 6 0.000000124 -0.000000165 -0.000000522 24 6 0.000000221 0.000000593 -0.000000937 25 6 -0.000001117 -0.000000680 0.000005124 26 6 0.000000204 -0.000000094 -0.000000990 27 6 -0.000000022 0.000002445 -0.000000518 28 6 0.000000042 0.000001044 -0.000000563 29 6 -0.000000209 0.000003610 -0.000000179 30 6 -0.000000152 0.000002924 -0.000000224 31 6 -0.000000177 0.000004146 0.000000138 32 1 0.000000670 -0.000001866 -0.000002437 33 1 -0.000000299 -0.000001654 0.000001670 34 1 0.000000010 -0.000003251 0.000000795 35 1 0.000000477 0.000002234 -0.000002637 36 1 0.000000685 0.000001325 -0.000003257 37 1 0.000001007 0.000000731 -0.000004510 38 1 -0.000000524 0.000001415 0.000001918 39 1 -0.000000266 0.000002589 0.000000445 40 1 0.000000418 -0.000003104 -0.000001081 41 1 -0.000000198 0.000002702 0.000000184 42 1 -0.000000468 -0.000004334 0.000003094 43 1 0.000000593 -0.000003403 -0.000001679 44 1 -0.000001493 0.000000402 0.000006282 45 1 0.000000403 -0.000001518 -0.000001351 46 1 -0.000000062 0.000002970 -0.000000501 47 1 0.000000147 0.000000533 -0.000000654 48 1 -0.000000333 0.000005055 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.41D-11 DEPred=-2.33D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.74163541D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 -0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 0.00000 0.00000 0.00000 0.00000 -1.01235 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0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.905459D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568463 2.601286 2 9 0 -3.556832 -0.948637 1.732520 3 9 0 -6.924175 -0.956223 -1.508429 4 8 0 -0.782465 0.317869 -1.213067 5 7 0 -2.185512 1.986125 0.811777 6 7 0 1.563810 -1.043263 0.235920 7 7 0 -1.977170 2.728112 -0.296791 8 7 0 -3.799975 3.456473 0.806349 9 7 0 8.661258 0.770472 -1.745171 10 6 0 -1.503147 -0.183677 -0.114884 11 6 0 -0.863790 -1.545508 0.272724 12 6 0 -1.377436 0.813509 1.056464 13 6 0 -2.968400 -0.395092 -0.486710 14 6 0 -0.773885 -2.473135 -0.935652 15 6 0 0.492089 -1.363917 0.888192 16 6 0 -3.929419 -0.769891 0.444907 17 6 0 -3.407408 -0.218011 -1.795943 18 6 0 2.656643 -0.934459 1.064367 19 6 0 -5.260753 -0.965001 0.137148 20 6 0 -4.734540 -0.403538 -2.158101 21 6 0 -3.281049 2.423671 1.445426 22 6 0 2.397077 -1.182600 2.384946 23 6 0 -5.637967 -0.774176 -1.179995 24 6 0 3.953440 -0.572927 0.482730 25 6 0 -2.970376 3.596939 -0.251938 26 6 0 5.120790 -0.537340 1.252855 27 6 0 4.031248 -0.254702 -0.876988 28 6 0 6.331893 -0.191486 0.686093 29 6 0 5.237749 0.091811 -1.455193 30 6 0 6.396816 0.125698 -0.674837 31 6 0 7.646050 0.481592 -1.265303 32 1 0 -1.518437 -1.986334 1.025266 33 1 0 -0.334410 1.113617 1.139824 34 1 0 -1.701164 0.378209 1.996732 35 1 0 -0.098826 -2.050043 -1.675099 36 1 0 -1.754764 -2.608253 -1.388298 37 1 0 -0.394646 -3.447279 -0.632374 38 1 0 -1.022498 1.255021 -1.303299 39 1 0 -2.679159 0.066387 -2.540515 40 1 0 -5.972091 -1.251210 0.896131 41 1 0 -5.068077 -0.265291 -3.175525 42 1 0 -3.649169 1.970915 2.350798 43 1 0 3.071648 -1.160843 3.223301 44 1 0 -3.091766 4.355839 -1.006477 45 1 0 5.088248 -0.786820 2.303850 46 1 0 3.129415 -0.282604 -1.469892 47 1 0 7.228746 -0.167710 1.287763 48 1 0 5.289363 0.336992 -2.506105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521008 4.240003 6.279423 0.000000 5 N 4.941973 3.367657 6.041167 2.975166 0.000000 6 N 2.557707 5.335704 8.665808 3.075264 4.854505 7 N 5.853848 4.486861 6.286116 2.841857 1.350139 8 N 7.008930 4.507982 5.881386 4.799400 2.183677 9 N 9.329282 12.819181 15.682578 9.469524 11.210183 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822974 14 C 3.954012 4.145845 6.360437 2.804770 4.993115 15 C 1.743645 4.156815 7.804549 2.977949 4.289308 16 C 5.209060 1.352301 3.580336 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249312 9.920274 4.310742 5.660395 19 C 6.519250 2.334272 2.339866 4.850144 4.315250 20 C 7.350509 4.101348 2.349901 4.127035 4.585653 21 C 5.786116 3.395723 5.781117 4.212471 1.339089 22 C 1.710648 5.994117 10.104225 5.030565 5.789283 23 C 7.460989 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622816 11.064997 5.108625 6.659110 25 C 6.973051 4.994423 6.159755 4.057465 2.083800 26 C 4.693865 8.700596 12.364519 6.454500 7.742381 27 C 4.962489 8.054194 10.996006 4.859282 6.820655 28 C 6.064790 9.972721 13.458235 7.381080 8.792267 29 C 6.276923 9.412157 12.207113 6.029320 7.989517 30 C 6.749112 10.296828 13.390826 7.201993 8.906602 31 C 8.172087 11.684907 14.643015 8.430267 10.160585 32 H 2.789242 2.394175 6.058279 3.295624 4.033732 33 H 3.239402 3.871457 7.397464 2.523898 2.072549 34 H 3.183844 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978230 6.914450 2.507558 5.179717 36 H 4.821292 3.967528 5.428300 3.088408 5.112161 37 H 3.909530 4.672832 7.043265 3.829353 5.900394 38 H 5.132304 4.527157 6.305670 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894476 40 H 6.937030 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410789 42 H 5.647592 2.985729 5.847002 4.863299 2.123937 43 H 2.442975 6.797368 11.061086 6.059879 6.584572 44 H 7.926610 5.987976 6.569423 4.656259 3.121360 45 H 4.423410 8.665449 12.603986 6.932121 7.926101 46 H 4.890315 7.443449 10.076206 3.966022 6.213018 47 H 6.762497 10.822955 14.448031 8.406512 9.669220 48 H 7.097246 9.893126 12.322267 6.208011 8.342765 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588684 10.913583 13.000277 0.000000 10 C 3.204400 2.955724 4.401680 10.338442 0.000000 11 C 2.479284 4.452841 5.824582 10.008107 1.553577 12 C 3.573769 2.420059 3.593955 10.422399 1.543450 13 C 4.635003 3.282227 4.147056 11.755476 1.526407 14 C 2.980258 5.376710 6.881282 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844521 2.525885 16 C 5.503997 4.073993 4.243766 12.872231 2.558087 17 C 5.433464 3.601761 4.519720 12.109186 2.540345 18 C 1.375662 6.061304 7.812476 6.845122 4.388412 19 C 6.825727 4.960777 4.704374 14.155472 3.846244 20 C 6.768294 4.568895 4.955911 13.453484 3.829488 21 C 6.079078 2.197296 1.320752 12.471234 3.520478 22 C 2.309125 6.451312 7.900407 7.753213 4.739066 23 C 7.344577 5.142714 5.022167 14.393512 4.310439 24 C 2.447951 6.832031 8.743926 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062901 4.057660 26 C 3.733928 7.965275 9.784169 4.820108 6.772912 27 C 2.819334 6.733119 8.828052 4.820966 5.587073 28 C 4.864442 8.861751 10.769253 3.501764 7.875880 29 C 4.200724 7.768335 9.905351 3.502154 6.878372 30 C 5.055086 8.777193 10.828782 2.586319 7.925824 31 C 6.447673 9.929311 12.006380 1.159471 9.245207 32 H 3.318539 4.917751 5.905716 10.904196 2.133013 33 H 3.012044 2.714612 4.196465 9.453200 2.150165 34 H 3.972543 3.295220 3.911231 11.024314 2.194048 35 H 2.725796 5.315889 7.083630 9.203221 2.808863 36 H 4.012508 5.451389 6.766111 10.956125 2.750175 37 H 3.220059 6.383765 7.831218 10.051723 3.485350 38 H 3.786858 2.023475 4.124486 9.705935 1.926968 39 H 5.190636 3.551319 4.893915 11.390055 2.707253 40 H 7.567624 5.763460 5.185405 15.006618 4.704598 41 H 7.498342 5.176995 5.595974 13.842448 4.699245 42 H 6.382251 3.221592 2.148243 13.029376 3.915005 43 H 3.348409 7.280493 8.624411 7.723952 5.746919 44 H 7.236590 2.096538 2.144005 12.309918 4.891406 45 H 4.094356 8.308923 9.962357 5.620154 7.047023 46 H 2.437112 6.042994 8.196244 5.637911 4.827677 47 H 5.827903 9.779851 11.618914 3.482954 8.843847 48 H 4.827374 7.962475 10.164623 3.483763 7.219918 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842445 4.483203 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396504 5.859853 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711232 4.804662 2.431639 4.632970 6.125348 21 C 4.792990 2.523421 3.431665 5.994507 5.375212 22 C 3.902107 4.471719 6.136361 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158048 6.496366 24 C 4.918915 5.538016 6.991660 5.288686 3.573656 25 C 5.581912 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640053 8.275344 6.579062 4.716045 27 C 5.191283 5.842360 7.011926 5.292844 4.107538 28 C 7.333629 7.783376 9.376160 7.637281 5.959761 29 C 6.549450 7.112661 8.277434 6.556570 5.489252 30 C 7.510473 7.994340 9.381572 7.631573 6.287115 31 C 8.882119 9.323308 10.679013 8.929411 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893331 4.193910 3.012345 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222285 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754480 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154608 5.039804 3.415750 5.645341 6.465168 41 H 5.586179 5.717899 3.413973 5.322752 6.973967 42 H 4.943881 2.859311 3.756712 6.230376 5.514557 43 H 4.933715 5.328001 7.129708 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334654 6.776584 8.535236 6.906709 4.843738 46 H 4.536223 5.281632 6.177592 4.507725 3.699363 47 H 8.271504 8.665025 10.352886 8.619783 6.853693 48 H 7.009064 7.573979 8.532558 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742952 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408850 4.183411 6.832162 4.136897 4.805325 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713651 1.466523 9.229004 9.082053 25 C 4.524882 4.138695 7.343675 5.119425 4.769648 26 C 9.089178 9.062412 2.503048 10.450079 10.429768 27 C 8.086102 7.495295 2.473958 9.374129 8.860161 28 C 10.280431 10.050632 3.768628 11.631385 11.428051 29 C 9.401589 8.657416 3.750136 10.671033 10.009296 30 C 10.425308 9.874099 4.258832 11.736604 11.242209 31 C 11.767859 11.088281 5.685661 13.063119 12.444258 32 H 2.762134 3.828107 4.305725 3.979548 4.793995 33 H 4.117596 4.453682 3.625839 5.440116 5.704315 34 H 2.948120 4.201325 4.645739 4.234730 5.203377 35 H 4.561432 3.783869 4.042501 5.577370 4.943089 36 H 3.386641 2.934393 5.317676 4.161637 3.785820 37 H 4.563284 4.567144 4.301577 5.516600 5.516057 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516721 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350071 4.695243 7.061116 4.014605 5.210203 43 H 7.542364 8.249843 2.210084 8.887722 9.511549 44 H 5.392707 4.652203 8.082070 5.858645 5.164940 45 H 9.207294 9.450292 2.733279 10.574884 10.795512 46 H 7.330146 6.545268 2.659115 8.569899 7.894938 47 H 11.206145 11.074274 4.641329 12.567704 12.451900 48 H 9.742669 8.743351 4.614766 10.953854 10.057242 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761735 8.799860 0.000000 24 C 7.889501 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204226 8.115833 0.000000 26 C 8.910419 3.019371 11.032937 1.398951 9.209975 27 C 8.126314 3.764534 9.687899 1.398626 8.015520 28 C 9.991211 4.398998 12.128452 2.417414 10.087828 29 C 9.296294 4.943703 10.913609 2.418031 9.005945 30 C 10.170411 5.203059 12.078947 2.792512 9.998632 31 C 11.424588 6.606479 13.343513 4.219360 11.110391 32 H 4.767753 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779413 6.088763 4.654231 3.879717 34 H 2.642705 4.402547 5.188255 5.930549 4.126456 35 H 6.314930 4.844167 5.705703 4.822754 6.493042 36 H 5.973257 5.788579 4.299592 6.342468 6.424440 37 H 6.864155 4.693262 5.910819 5.330217 7.510002 38 H 3.744634 5.589154 5.043351 5.593859 3.222447 39 H 4.669774 7.182500 3.363347 7.317110 4.217486 40 H 4.587830 8.500839 2.156269 9.957266 5.816606 41 H 5.637125 9.353546 2.136792 9.739879 5.278686 42 H 1.077124 6.819305 4.894623 8.231675 3.143079 43 H 7.507752 1.076271 9.767083 2.938355 8.439184 44 H 3.127449 8.503144 5.729773 8.726133 1.077030 45 H 9.004958 2.721326 11.277810 2.156389 9.523172 46 H 7.544339 4.025678 8.785936 2.139168 7.330874 47 H 10.825706 5.057552 13.115255 3.397043 10.980225 48 H 9.665443 5.881908 11.063444 3.397907 9.161430 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060037 7.491156 8.366735 33 H 5.700671 4.999880 6.807993 6.231144 7.041192 34 H 6.923196 6.443554 8.159187 7.755406 8.531021 35 H 6.172971 4.573592 7.098141 5.754557 6.922986 36 H 7.650988 6.267263 8.691254 7.496004 8.627386 37 H 6.514742 5.462685 7.588469 6.702691 7.674107 38 H 6.891043 5.291631 7.754814 6.369209 7.531040 39 H 8.694443 6.920981 9.574787 7.990995 9.265937 40 H 11.121550 10.208025 12.351322 11.532257 12.544070 41 H 11.112946 9.385154 12.036480 10.454526 11.740957 42 H 9.187437 8.623269 10.347406 9.848548 10.652751 43 H 2.910395 4.307469 4.243380 5.305604 5.282746 44 H 9.823128 8.485940 10.599448 9.368249 10.394097 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358937 3.320352 0.000000 34 H 9.900604 2.562849 1.772888 0.000000 35 H 8.158444 3.051447 4.241230 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514450 1.770872 37 H 8.971589 2.478919 4.893474 4.822193 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411940 4.275012 4.487697 4.651915 3.447657 40 H 13.897056 4.515763 6.118435 4.701824 6.461007 41 H 12.878502 5.762688 6.552192 6.205033 5.489087 42 H 11.953084 4.685815 3.631672 2.541023 6.706779 43 H 6.615913 5.155742 4.595136 5.162644 5.902279 44 H 11.418295 6.842989 4.766720 5.174416 7.102117 45 H 4.570565 6.835341 5.862750 6.895486 6.658340 46 H 4.585395 5.543558 4.556109 5.982361 3.686121 47 H 2.667186 8.938093 7.672354 8.974629 8.124963 48 H 2.667297 8.013398 6.747056 8.315329 5.951561 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055455 4.604981 2.384969 0.000000 40 H 4.984579 6.186028 5.968011 4.938623 0.000000 41 H 4.434150 6.199486 4.709914 2.494029 4.285751 42 H 6.207929 6.989138 4.556789 5.337891 4.230144 43 H 6.830527 5.666499 6.564186 8.234041 9.338796 44 H 7.101545 8.264566 3.739658 4.574157 6.584466 45 H 7.986012 6.764730 7.383891 9.193934 11.159231 46 H 5.410223 4.809949 4.430624 5.916718 9.453765 47 H 9.686125 8.518133 8.764747 10.624363 13.251017 48 H 7.716456 7.080927 6.490694 7.973189 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128145 0.000000 43 H 10.392406 7.465825 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551903 9.162410 2.247656 10.213609 0.000000 46 H 8.373073 8.100939 4.775007 7.773866 4.281633 47 H 13.082137 11.137001 4.691917 11.499521 2.448972 48 H 10.396510 10.303230 6.323595 9.415058 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651503521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253308719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2382 894. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003289 -0.000002053 2 9 0.000000393 -0.000003475 -0.000000915 3 9 0.000000163 -0.000000144 -0.000000605 4 8 -0.000000259 0.000001413 0.000000625 5 7 -0.000000555 -0.000001739 0.000002941 6 7 0.000000228 0.000000118 -0.000001309 7 7 -0.000001000 -0.000000081 0.000003857 8 7 -0.000001171 -0.000002394 0.000005102 9 7 -0.000000317 0.000005097 0.000000447 10 6 0.000000066 -0.000000295 -0.000000044 11 6 0.000000563 -0.000000719 -0.000001838 12 6 -0.000000140 -0.000001983 0.000001381 13 6 0.000000102 -0.000000231 -0.000000235 14 6 0.000000671 0.000001040 -0.000003150 15 6 0.000000533 -0.000001007 -0.000001819 16 6 0.000000326 -0.000001852 -0.000000389 17 6 -0.000000171 0.000001363 0.000000024 18 6 0.000000367 -0.000000583 -0.000001474 19 6 0.000000203 -0.000001871 -0.000000758 20 6 -0.000000026 0.000001436 -0.000000010 21 6 -0.000000838 -0.000002921 0.000003787 22 6 0.000000556 -0.000002476 -0.000001637 23 6 0.000000113 -0.000000168 -0.000000575 24 6 0.000000230 0.000000588 -0.000000929 25 6 -0.000000913 -0.000000677 0.000005279 26 6 0.000000194 -0.000000109 -0.000001014 27 6 0.000000003 0.000002479 -0.000000504 28 6 0.000000080 0.000001052 -0.000000709 29 6 -0.000000077 0.000003649 -0.000000095 30 6 -0.000000021 0.000002958 -0.000000314 31 6 -0.000000595 0.000004051 0.000000336 32 1 0.000000650 -0.000001871 -0.000002439 33 1 -0.000000287 -0.000001653 0.000001660 34 1 -0.000000012 -0.000003242 0.000000809 35 1 0.000000470 0.000002233 -0.000002628 36 1 0.000000671 0.000001318 -0.000003267 37 1 0.000001002 0.000000737 -0.000004507 38 1 -0.000000537 0.000001429 0.000001926 39 1 -0.000000251 0.000002599 0.000000456 40 1 0.000000425 -0.000003108 -0.000001072 41 1 -0.000000195 0.000002699 0.000000204 42 1 -0.000000469 -0.000004354 0.000003091 43 1 0.000000612 -0.000003411 -0.000001650 44 1 -0.000001498 0.000000377 0.000006304 45 1 0.000000407 -0.000001547 -0.000001349 46 1 -0.000000066 0.000002995 -0.000000487 47 1 0.000000128 0.000000499 -0.000000664 48 1 -0.000000351 0.000005067 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001870 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 0.000000052 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 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.66445729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.049061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568429 2.601305 2 9 0 -3.556840 -0.948639 1.732518 3 9 0 -6.924160 -0.956246 -1.508455 4 8 0 -0.782459 0.317879 -1.213050 5 7 0 -2.185530 1.986131 0.811779 6 7 0 1.563814 -1.043255 0.235933 7 7 0 -1.977174 2.728123 -0.296785 8 7 0 -3.800010 3.456460 0.806321 9 7 0 8.661259 0.770440 -1.745199 10 6 0 -1.503147 -0.183669 -0.114871 11 6 0 -0.863786 -1.545497 0.272743 12 6 0 -1.377450 0.813520 1.056475 13 6 0 -2.968396 -0.395092 -0.486708 14 6 0 -0.773879 -2.473129 -0.935628 15 6 0 0.492093 -1.363899 0.888210 16 6 0 -3.929419 -0.769896 0.444902 17 6 0 -3.407396 -0.218012 -1.795944 18 6 0 2.656649 -0.934447 1.064375 19 6 0 -5.260750 -0.965015 0.137134 20 6 0 -4.734524 -0.403546 -2.158111 21 6 0 -3.281085 2.423663 1.445407 22 6 0 2.397086 -1.182574 2.384957 23 6 0 -5.637955 -0.774191 -1.180011 24 6 0 3.953446 -0.572926 0.482731 25 6 0 -2.970390 3.596939 -0.251949 26 6 0 5.120810 -0.537400 1.252836 27 6 0 4.031238 -0.254648 -0.876976 28 6 0 6.331911 -0.191554 0.686067 29 6 0 5.237737 0.091858 -1.455188 30 6 0 6.396818 0.125684 -0.674851 31 6 0 7.646051 0.481569 -1.265325 32 1 0 -1.518432 -1.986320 1.025288 33 1 0 -0.334426 1.113634 1.139843 34 1 0 -1.701183 0.378220 1.996742 35 1 0 -0.098825 -2.050037 -1.675079 36 1 0 -1.754760 -2.608256 -1.388270 37 1 0 -0.394633 -3.447269 -0.632346 38 1 0 -1.022494 1.255031 -1.303284 39 1 0 -2.679142 0.066390 -2.540510 40 1 0 -5.972092 -1.251228 0.896112 41 1 0 -5.068054 -0.265301 -3.175537 42 1 0 -3.649217 1.970901 2.350770 43 1 0 3.071658 -1.160808 3.223311 44 1 0 -3.091774 4.355839 -1.006488 45 1 0 5.088279 -0.786926 2.303820 46 1 0 3.129393 -0.282505 -1.469865 47 1 0 7.228776 -0.167827 1.287721 48 1 0 5.289338 0.337079 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521000 4.240003 6.279422 0.000000 5 N 4.941974 3.367660 6.041166 2.975164 0.000000 6 N 2.557707 5.335712 8.665804 3.075261 4.854519 7 N 5.853842 4.486869 6.286127 2.841859 1.350139 8 N 7.008936 4.507979 5.881368 4.799392 2.183677 9 N 9.329282 12.819193 15.682562 9.469520 11.210212 10 C 3.787829 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344132 2.384610 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361705 4.123946 2.411269 2.822972 14 C 3.954014 4.145834 6.360426 2.804775 4.993114 15 C 1.743646 4.156821 7.804549 2.977944 4.289313 16 C 5.209070 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606411 3.604895 2.741758 3.626489 18 C 2.533757 6.249326 9.920274 4.310737 5.660413 19 C 6.519262 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127034 4.585649 21 C 5.786124 3.395718 5.781098 4.212464 1.339090 22 C 1.710648 5.994134 10.104232 5.030558 5.789296 23 C 7.460998 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622829 11.064992 5.108620 6.659134 25 C 6.973049 4.994428 6.159756 4.057461 2.083800 26 C 4.693867 8.700622 12.364524 6.454509 7.742437 27 C 4.962487 8.054192 10.995987 4.859261 6.820644 28 C 6.064791 9.972745 13.458236 7.381086 8.792321 29 C 6.276921 9.412157 12.207092 6.029302 7.989512 30 C 6.749112 10.296840 13.390815 7.201987 8.906628 31 C 8.172086 11.684919 14.643000 8.430262 10.160612 32 H 2.789245 2.394173 6.058284 3.295625 4.033729 33 H 3.239395 3.871458 7.397464 2.523898 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978219 6.914429 2.507559 5.179716 36 H 4.821293 3.967511 5.428285 3.088420 5.112159 37 H 3.909532 4.672824 7.043258 3.829356 5.900394 38 H 5.132294 4.527159 6.305672 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328691 3.894470 40 H 6.937044 2.573825 2.602958 5.817469 4.982536 41 H 8.298029 5.180707 2.588763 4.749503 5.410784 42 H 5.647608 2.985714 5.846971 4.863291 2.123937 43 H 2.442976 6.797387 11.061095 6.059870 6.584583 44 H 7.926605 5.987982 6.569429 4.656256 3.121360 45 H 4.423412 8.665485 12.604000 6.932138 7.926180 46 H 4.890311 7.443434 10.076177 3.965981 6.212971 47 H 6.762500 10.822986 14.448038 8.406525 9.669292 48 H 7.097244 9.893116 12.322236 6.207983 8.342738 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024485 2.251677 0.000000 9 N 7.588682 10.913601 13.000315 0.000000 10 C 3.204403 2.955728 4.401673 10.338444 0.000000 11 C 2.479283 4.452844 5.824577 10.008104 1.553577 12 C 3.573784 2.420059 3.593955 10.422423 1.543450 13 C 4.635003 3.282234 4.147042 11.755472 1.526406 14 C 2.980252 5.376715 6.881271 10.009894 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.503999 4.074002 4.243755 12.872232 2.558086 17 C 5.433459 3.601767 4.519699 12.109171 2.540344 18 C 1.375662 6.061311 7.812497 6.845121 4.388416 19 C 6.825728 4.960788 4.704361 14.155469 3.846244 20 C 6.768289 4.568902 4.955888 13.453466 3.829487 21 C 6.079095 2.197296 1.320751 12.471274 3.520471 22 C 2.309125 6.451313 7.900426 7.753213 4.739068 23 C 7.344574 5.142724 5.022148 14.393500 4.310438 24 C 2.447950 6.832043 8.743954 5.378830 5.503004 25 C 6.506030 1.320352 1.352013 12.062924 4.057658 26 C 3.733926 7.965321 9.784238 4.820108 6.772928 27 C 2.819334 6.733094 8.828038 4.820966 5.587061 28 C 4.864439 8.861795 10.769322 3.501763 7.875894 29 C 4.200724 7.768316 9.905344 3.502154 6.878363 30 C 5.055084 8.777207 10.828816 2.586319 7.925826 31 C 6.447671 9.929327 12.006415 1.159471 9.245210 32 H 3.318538 4.917752 5.905709 10.904193 2.133013 33 H 3.012065 2.714607 4.196468 9.453232 2.150165 34 H 3.972562 3.295220 3.911232 11.024344 2.194049 35 H 2.725793 5.315891 7.083617 9.203210 2.808860 36 H 4.012505 5.451399 6.766097 10.956114 2.750177 37 H 3.220048 6.383769 7.831209 10.051701 3.485350 38 H 3.786857 2.023476 4.124478 9.705935 1.926969 39 H 5.190628 3.551321 4.893894 11.390035 2.707253 40 H 7.567626 5.763471 5.185396 15.006619 4.704597 41 H 7.498334 5.177002 5.595949 13.842423 4.699245 42 H 6.382270 3.221593 2.148243 13.029424 3.914994 43 H 3.348409 7.280491 8.624432 7.723952 5.746921 44 H 7.236596 2.096538 2.144005 12.309937 4.891406 45 H 4.094352 8.308992 9.962455 5.620154 7.047048 46 H 2.437114 6.042931 8.196189 5.637911 4.827650 47 H 5.827901 9.779913 11.619007 3.482953 8.843867 48 H 4.827374 7.962432 10.164589 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389944 3.842434 4.483206 17 C 3.537179 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396522 5.859855 4.258648 2.213768 19 C 4.437188 4.369027 2.443129 4.853580 5.815361 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792985 2.523422 3.431650 5.994496 5.375218 22 C 3.902108 4.471730 6.136365 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158037 6.496367 24 C 4.918914 5.538037 6.991661 5.288678 3.573655 25 C 5.581910 3.463647 3.998927 6.491364 6.156189 26 C 6.147539 6.640099 8.275356 6.579041 4.716044 27 C 5.191282 5.842355 7.011911 5.292849 4.107537 28 C 7.333626 7.783420 9.376169 7.637260 5.959759 29 C 6.549448 7.112661 8.277420 6.556572 5.489251 30 C 7.510470 7.994364 9.381569 7.631562 6.287113 31 C 8.882115 9.323331 10.679010 8.929399 7.695620 32 H 1.090509 2.803560 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519305 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426806 2.678849 3.754485 3.735694 39 H 3.715924 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645327 6.465172 41 H 5.586180 5.717897 3.413973 5.322747 6.973965 42 H 4.943873 2.859311 3.756691 6.230360 5.514565 43 H 4.933716 5.328011 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776647 8.535256 6.906679 4.843736 46 H 4.536222 5.281600 6.177564 4.507747 3.699362 47 H 8.271500 8.665081 10.352901 8.619756 6.853692 48 H 7.009062 7.573964 8.532535 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742948 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408837 4.183392 6.832187 4.136882 4.805304 22 C 6.630142 7.218194 1.368531 7.983889 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713644 1.466523 9.229007 9.082046 25 C 4.524885 4.138689 7.343687 5.119429 4.769644 26 C 9.089195 9.062415 2.503048 10.450092 10.429769 27 C 8.086093 7.495273 2.473957 9.374117 8.860139 28 C 10.280445 10.050631 3.768628 11.631396 11.428048 29 C 9.401580 8.657393 3.750135 10.671021 10.009271 30 C 10.425310 9.874087 4.258832 11.736603 11.242194 31 C 11.767861 11.088266 5.685660 13.063116 12.444241 32 H 2.762136 3.828113 4.305725 3.979551 4.794001 33 H 4.117597 4.453680 3.625861 5.440117 5.704314 34 H 2.948120 4.201324 4.645763 4.234730 5.203376 35 H 4.561418 3.783856 4.042498 5.577352 4.943072 36 H 3.386626 2.934395 5.317672 4.161619 3.785815 37 H 4.563278 4.567144 4.301565 5.516592 5.516055 38 H 3.950531 2.846107 4.892414 4.996621 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402707 41 H 3.828667 2.159467 8.837175 3.391242 1.079588 42 H 3.350047 4.695217 7.061149 4.014577 5.210173 43 H 7.542377 8.249844 2.210084 8.887736 9.511552 44 H 5.392712 4.652201 8.082077 5.858653 5.164940 45 H 9.207321 9.450303 2.733278 10.574907 10.795521 46 H 7.330124 6.545234 2.659114 8.569875 7.894905 47 H 11.206166 11.074279 4.641328 12.567721 12.451902 48 H 9.742651 8.743318 4.614765 10.953833 10.057208 21 22 23 24 25 21 C 0.000000 22 C 6.791857 0.000000 23 C 4.761715 8.799867 0.000000 24 C 7.889532 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204227 8.115850 0.000000 26 C 8.910489 3.019374 11.032943 1.398951 9.210030 27 C 8.126308 3.764532 9.687881 1.398626 8.015496 28 C 9.991279 4.399000 12.128455 2.417414 10.087882 29 C 9.296295 4.943702 10.913590 2.418030 9.005927 30 C 10.170448 5.203059 12.078937 2.792512 9.998652 31 C 11.424626 6.606479 13.343501 4.219359 11.110413 32 H 4.767745 4.222083 4.827326 5.677455 5.908662 33 H 3.239189 3.779423 6.088762 4.654259 3.879715 34 H 2.642706 4.402567 5.188255 5.930576 4.126456 35 H 6.314920 4.844167 5.705685 4.822748 6.493036 36 H 5.973241 5.788577 4.299578 6.342462 6.424440 37 H 6.864147 4.693256 5.910813 5.330200 7.509999 38 H 3.744628 5.589147 5.043354 5.593858 3.222443 39 H 4.669755 7.182495 3.363348 7.317099 4.217477 40 H 4.587818 8.500853 2.156270 9.957272 5.816612 41 H 5.637102 9.353545 2.136792 9.739868 5.278680 42 H 1.077124 6.819337 4.894592 8.231714 3.143079 43 H 7.507777 1.076271 9.767092 2.938355 8.439190 44 H 3.127448 8.503146 5.729778 8.726145 1.077030 45 H 9.005055 2.721331 11.277826 2.156388 9.523255 46 H 7.544295 4.025674 8.785907 2.139168 7.330809 47 H 10.825796 5.057556 13.115264 3.397043 10.980302 48 H 9.665419 5.881906 11.063415 3.397907 9.161384 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700726 4.999877 6.808045 6.231149 7.041222 34 H 6.923247 6.443557 8.159235 7.755413 8.531050 35 H 6.172953 4.573599 7.098123 5.754560 6.922976 36 H 7.650970 6.267269 8.691235 7.496006 8.627376 37 H 6.514703 5.462692 7.588432 6.702692 7.674087 38 H 6.891062 5.291604 7.754830 6.369186 7.531039 39 H 8.694440 6.920955 9.574780 7.990967 9.265919 40 H 11.121568 10.208017 12.351337 11.532248 12.544072 41 H 11.112942 9.385127 12.036471 10.454496 11.740937 42 H 9.187514 8.623271 10.347482 9.848557 10.652795 43 H 2.910400 4.307466 4.243384 5.305603 5.282747 44 H 9.823180 8.485909 10.599498 9.368224 10.394112 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358968 3.320347 0.000000 34 H 9.900633 2.562844 1.772888 0.000000 35 H 8.158433 3.051447 4.241239 4.684683 0.000000 36 H 9.896331 2.503581 4.718174 4.514445 1.770872 37 H 8.971567 2.478921 4.893477 4.822193 1.768347 38 H 8.703065 4.021760 2.542105 3.481319 3.451792 39 H 10.411920 4.275019 4.487695 4.651913 3.447648 40 H 13.897057 4.515765 6.118435 4.701824 6.460989 41 H 12.878478 5.762695 6.552191 6.205031 5.489070 42 H 11.953131 4.685803 3.631679 2.541025 6.706765 43 H 6.615914 5.155744 4.595142 5.162663 5.902280 44 H 11.418312 6.842989 4.766718 5.174416 7.102113 45 H 4.570566 6.835336 5.862824 6.895554 6.658314 46 H 4.585395 5.543559 4.556075 5.982339 3.686146 47 H 2.667185 8.938089 7.672420 8.974689 8.124939 48 H 2.667297 8.013398 6.747043 8.315322 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791241 0.000000 39 H 3.055467 4.604984 2.384969 0.000000 40 H 4.984557 6.186019 5.968014 4.938624 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207904 6.989125 4.556781 5.337868 4.230118 43 H 6.830526 5.666495 6.564176 8.234036 9.338814 44 H 7.101548 8.264566 3.739655 4.574151 6.584476 45 H 7.985985 6.764675 7.383924 9.193940 11.159257 46 H 5.410242 4.809982 4.430567 5.916679 9.453745 47 H 9.686100 8.518084 8.764775 10.624361 13.251039 48 H 7.716466 7.080942 6.490655 7.973151 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128114 0.000000 43 H 10.392406 7.465862 0.000000 44 H 5.474066 4.155701 9.290451 0.000000 45 H 11.551907 9.162514 2.247668 10.213689 0.000000 46 H 8.373037 8.100904 4.775002 7.773793 4.281633 47 H 13.082133 11.137099 4.691923 11.499595 2.448973 48 H 10.396471 10.303215 6.323591 9.415003 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650713863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252518912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000799 -0.000003272 -0.000002117 2 9 0.000000385 -0.000003457 -0.000000817 3 9 0.000000143 -0.000000141 -0.000000604 4 8 -0.000000175 0.000001342 0.000000687 5 7 -0.000000501 -0.000001988 0.000003134 6 7 0.000000529 0.000000281 -0.000001617 7 7 -0.000000820 -0.000000538 0.000004345 8 7 -0.000000894 -0.000002073 0.000005066 9 7 -0.000000558 0.000005100 0.000000541 10 6 -0.000000001 -0.000000392 0.000000047 11 6 0.000000272 -0.000000382 -0.000001970 12 6 -0.000000333 -0.000001612 0.000001286 13 6 -0.000000105 -0.000000370 -0.000000084 14 6 0.000000679 0.000000924 -0.000003204 15 6 0.000000340 -0.000001204 -0.000001554 16 6 0.000000021 -0.000001876 -0.000000942 17 6 0.000000069 0.000001341 0.000000346 18 6 0.000000215 -0.000000668 -0.000001084 19 6 0.000000524 -0.000001784 -0.000000762 20 6 -0.000000245 0.000001392 -0.000000069 21 6 -0.000000325 -0.000003136 0.000003413 22 6 0.000000530 -0.000002536 -0.000001645 23 6 0.000000147 -0.000000197 -0.000000304 24 6 0.000000104 0.000000592 -0.000001004 25 6 -0.000001734 -0.000000357 0.000005192 26 6 0.000000441 -0.000000073 -0.000000962 27 6 -0.000000049 0.000002462 -0.000000679 28 6 0.000000112 0.000001090 -0.000000602 29 6 -0.000000260 0.000003572 -0.000000171 30 6 -0.000000217 0.000002910 -0.000000038 31 6 0.000000047 0.000004129 0.000000068 32 1 0.000000728 -0.000001885 -0.000002429 33 1 -0.000000313 -0.000001650 0.000001714 34 1 0.000000053 -0.000003269 0.000000711 35 1 0.000000508 0.000002243 -0.000002660 36 1 0.000000711 0.000001337 -0.000003242 37 1 0.000001015 0.000000715 -0.000004510 38 1 -0.000000512 0.000001449 0.000001891 39 1 -0.000000258 0.000002595 0.000000401 40 1 0.000000445 -0.000003086 -0.000001138 41 1 -0.000000204 0.000002719 0.000000108 42 1 -0.000000468 -0.000004334 0.000003114 43 1 0.000000547 -0.000003376 -0.000001754 44 1 -0.000001459 0.000000405 0.000006250 45 1 0.000000384 -0.000001509 -0.000001286 46 1 -0.000000057 0.000002955 -0.000000503 47 1 0.000000076 0.000000549 -0.000000680 48 1 -0.000000336 0.000005063 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000080 Search for a local minimum. Step number 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= 6.82D-12 DEPred=-2.05D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.11492723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 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0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.044671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568470 2.601286 2 9 0 -3.556833 -0.948632 1.732521 3 9 0 -6.924176 -0.956221 -1.508427 4 8 0 -0.782464 0.317863 -1.213068 5 7 0 -2.185506 1.986125 0.811774 6 7 0 1.563809 -1.043265 0.235921 7 7 0 -1.977165 2.728109 -0.296797 8 7 0 -3.799965 3.456478 0.806346 9 7 0 8.661252 0.770486 -1.745170 10 6 0 -1.503147 -0.183680 -0.114885 11 6 0 -0.863792 -1.545511 0.272725 12 6 0 -1.377433 0.813508 1.056461 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773887 -2.473140 -0.935650 15 6 0 0.492088 -1.363921 0.888193 16 6 0 -3.929420 -0.769889 0.444908 17 6 0 -3.407409 -0.218015 -1.795944 18 6 0 2.656642 -0.934461 1.064368 19 6 0 -5.260754 -0.964998 0.137149 20 6 0 -4.734541 -0.403541 -2.158101 21 6 0 -3.281040 2.423676 1.445425 22 6 0 2.397077 -1.182606 2.384946 23 6 0 -5.637968 -0.774175 -1.179994 24 6 0 3.953438 -0.572927 0.482731 25 6 0 -2.970369 3.596939 -0.251944 26 6 0 5.120790 -0.537347 1.252854 27 6 0 4.031244 -0.254691 -0.876984 28 6 0 6.331892 -0.191489 0.686092 29 6 0 5.237744 0.091825 -1.455190 30 6 0 6.396812 0.125705 -0.674836 31 6 0 7.646045 0.481602 -1.265301 32 1 0 -1.518439 -1.986335 1.025268 33 1 0 -0.334407 1.113613 1.139821 34 1 0 -1.701162 0.378209 1.996730 35 1 0 -0.098827 -2.050050 -1.675097 36 1 0 -1.754767 -2.608258 -1.388296 37 1 0 -0.394649 -3.447284 -0.632370 38 1 0 -1.022496 1.255016 -1.303303 39 1 0 -2.679158 0.066380 -2.540516 40 1 0 -5.972093 -1.251204 0.896133 41 1 0 -5.068077 -0.265296 -3.175525 42 1 0 -3.649159 1.970923 2.350798 43 1 0 3.071648 -1.160849 3.223301 44 1 0 -3.091758 4.355838 -1.006484 45 1 0 5.088249 -0.786835 2.303847 46 1 0 3.129409 -0.282588 -1.469887 47 1 0 7.228746 -0.167719 1.287760 48 1 0 5.289355 0.337013 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722098 4.673628 0.000000 4 O 4.521010 4.240004 6.279423 0.000000 5 N 4.941976 3.367657 6.041170 2.975166 0.000000 6 N 2.557707 5.335704 8.665808 3.075262 4.854500 7 N 5.853851 4.486860 6.286117 2.841857 1.350139 8 N 7.008933 4.507983 5.881394 4.799401 2.183677 9 N 9.329282 12.819178 15.682575 9.469518 11.210170 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544489 2.883050 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822975 14 C 3.954010 4.145847 6.360438 2.804770 4.993116 15 C 1.743645 4.156816 7.804549 2.977949 4.289307 16 C 5.209062 1.352301 3.580335 3.719600 3.281987 17 C 6.196667 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249312 9.920274 4.310740 5.660391 19 C 6.519251 2.334272 2.339866 4.850145 4.315251 20 C 7.350510 4.101348 2.349901 4.127035 4.585655 21 C 5.786118 3.395725 5.781123 4.212472 1.339089 22 C 1.710648 5.994118 10.104225 5.030566 5.789282 23 C 7.460990 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622815 11.064996 5.108622 6.659103 25 C 6.973055 4.994423 6.159758 4.057465 2.083801 26 C 4.693865 8.700597 12.364519 6.454499 7.742378 27 C 4.962489 8.054191 10.996004 4.859275 6.820641 28 C 6.064790 9.972721 13.458234 7.381078 8.792262 29 C 6.276922 9.412153 12.207110 6.029313 7.989501 30 C 6.749112 10.296826 13.390824 7.201988 8.906591 31 C 8.172086 11.684904 14.643012 8.430261 10.160572 32 H 2.789241 2.394177 6.058279 3.295624 4.033732 33 H 3.239405 3.871457 7.397465 2.523898 2.072549 34 H 3.183847 2.296482 6.430141 3.339229 2.055263 35 H 4.385290 4.978232 6.914451 2.507557 5.179717 36 H 4.821291 3.967531 5.428301 3.088407 5.112162 37 H 3.909527 4.672834 7.043266 3.829353 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328693 3.894478 40 H 6.937031 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749504 5.410792 42 H 5.647594 2.985732 5.847010 4.863300 2.123937 43 H 2.442975 6.797369 11.061086 6.059879 6.584571 44 H 7.926614 5.987975 6.569425 4.656260 3.121361 45 H 4.423411 8.665451 12.603987 6.932123 7.926103 46 H 4.890314 7.443445 10.076202 3.966012 6.212999 47 H 6.762498 10.822955 14.448031 8.406511 9.669217 48 H 7.097245 9.893121 12.322263 6.208002 8.342746 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024467 2.251677 0.000000 9 N 7.588683 10.913569 13.000259 0.000000 10 C 3.204398 2.955724 4.401681 10.338437 0.000000 11 C 2.479284 4.452840 5.824583 10.008107 1.553577 12 C 3.573765 2.420059 3.593955 10.422389 1.543451 13 C 4.635002 3.282227 4.147060 11.755472 1.526407 14 C 2.980259 5.376710 6.881284 10.009909 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503996 4.073993 4.243769 12.872227 2.558087 17 C 5.433463 3.601762 4.519726 12.109182 2.540345 18 C 1.375662 6.061300 7.812471 6.845122 4.388411 19 C 6.825727 4.960777 4.704379 14.155469 3.846244 20 C 6.768294 4.568896 4.955918 13.453480 3.829488 21 C 6.079074 2.197295 1.320752 12.471219 3.520480 22 C 2.309125 6.451312 7.900405 7.753213 4.739066 23 C 7.344577 5.142714 5.022173 14.393509 4.310439 24 C 2.447951 6.832025 8.743918 5.378830 5.502997 25 C 6.506018 1.320353 1.352012 12.062884 4.057660 26 C 3.733928 7.965274 9.784165 4.820108 6.772911 27 C 2.819334 6.733104 8.828036 4.820966 5.587067 28 C 4.864441 8.861746 10.769246 3.501764 7.875878 29 C 4.200724 7.768319 9.905333 3.502154 6.878366 30 C 5.055085 8.777181 10.828768 2.586319 7.925820 31 C 6.447673 9.929298 12.006364 1.159471 9.245203 32 H 3.318539 4.917750 5.905718 10.904196 2.133013 33 H 3.012039 2.714613 4.196465 9.453189 2.150165 34 H 3.972539 3.295220 3.911231 11.024306 2.194048 35 H 2.725796 5.315889 7.083632 9.203223 2.808864 36 H 4.012509 5.451389 6.766115 10.956127 2.750175 37 H 3.220062 6.383764 7.831221 10.051729 3.485351 38 H 3.786856 2.023475 4.124487 9.705926 1.926968 39 H 5.190635 3.551320 4.893921 11.390051 2.707253 40 H 7.567624 5.763459 5.185409 15.006615 4.704598 41 H 7.498341 5.176997 5.595982 13.842444 4.699246 42 H 6.382246 3.221592 2.148243 13.029360 3.915006 43 H 3.348409 7.280494 8.624410 7.723952 5.746920 44 H 7.236586 2.096538 2.144005 12.309901 4.891406 45 H 4.094356 8.308926 9.962358 5.620154 7.047025 46 H 2.437112 6.042974 8.196224 5.637911 4.827669 47 H 5.827903 9.779849 11.618909 3.482954 8.843846 48 H 4.827374 7.962454 10.164601 3.483762 7.219911 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396501 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792991 2.523421 3.431669 5.994509 5.375211 22 C 3.902108 4.471718 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158049 6.496367 24 C 4.918915 5.538010 6.991659 5.288688 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147541 6.640051 8.275344 6.579062 4.716045 27 C 5.191283 5.842350 7.011922 5.292848 4.107538 28 C 7.333629 7.783372 9.376159 7.637281 5.959761 29 C 6.549450 7.112649 8.277430 6.556575 5.489252 30 C 7.510473 7.994333 9.381569 7.631576 6.287115 31 C 8.882119 9.323299 10.679010 8.929414 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519318 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217452 2.426808 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586179 5.717900 3.413974 5.322752 6.973967 42 H 4.943882 2.859310 3.756717 6.230379 5.514556 43 H 4.933716 5.328001 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334654 6.776586 8.535237 6.906707 4.843738 46 H 4.536223 5.281618 6.177586 4.507732 3.699363 47 H 8.271504 8.665023 10.352886 8.619782 6.853693 48 H 7.009064 7.573966 8.532552 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408854 4.183416 6.832157 4.136902 4.805332 22 C 6.630132 7.218194 1.368531 7.983879 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713650 1.466523 9.229003 9.082052 25 C 4.524883 4.138698 7.343672 5.119426 4.769652 26 C 9.089178 9.062412 2.503049 10.450079 10.429768 27 C 8.086099 7.495291 2.473958 9.374126 8.860158 28 C 10.280430 10.050631 3.768629 11.631384 11.428050 29 C 9.401586 8.657411 3.750136 10.671030 10.009292 30 C 10.425305 9.874096 4.258832 11.736601 11.242206 31 C 11.767856 11.088277 5.685661 13.063116 12.444255 32 H 2.762135 3.828106 4.305725 3.979549 4.793995 33 H 4.117597 4.453683 3.625835 5.440117 5.704316 34 H 2.948121 4.201326 4.645735 4.234731 5.203378 35 H 4.561434 3.783870 4.042501 5.577371 4.943090 36 H 3.386643 2.934393 5.317676 4.161639 3.785820 37 H 4.563286 4.567143 4.301578 5.516601 5.516057 38 H 3.950529 2.846107 4.892416 4.996618 4.154608 39 H 3.342941 1.079637 6.516720 3.859827 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350077 4.695249 7.061111 4.014612 5.210211 43 H 7.542365 8.249844 2.210084 8.887723 9.511550 44 H 5.392707 4.652205 8.082066 5.858646 5.164943 45 H 9.207296 9.450293 2.733279 10.574885 10.795513 46 H 7.330141 6.545263 2.659115 8.569894 7.894934 47 H 11.206145 11.074274 4.641329 12.567704 12.451900 48 H 9.742664 8.743345 4.614766 10.953849 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791832 0.000000 23 C 4.761741 8.799861 0.000000 24 C 7.889493 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204229 8.115826 0.000000 26 C 8.910415 3.019372 11.032937 1.398951 9.209972 27 C 8.126299 3.764534 9.687896 1.398626 8.015504 28 C 9.991203 4.398998 12.128451 2.417414 10.087822 29 C 9.296278 4.943703 10.913606 2.418031 9.005928 30 C 10.170399 5.203059 12.078944 2.792512 9.998619 31 C 11.424574 6.606479 13.343510 4.219359 11.110376 32 H 4.767755 4.222081 4.827321 5.677456 5.908664 33 H 3.239183 3.779413 6.088764 4.654224 3.879718 34 H 2.642705 4.402546 5.188256 5.930544 4.126456 35 H 6.314932 4.844166 5.705705 4.822755 6.493043 36 H 5.973260 5.788579 4.299593 6.342469 6.424442 37 H 6.864157 4.693261 5.910820 5.330220 7.510002 38 H 3.744635 5.589155 5.043352 5.593855 3.222448 39 H 4.669778 7.182500 3.363347 7.317109 4.217489 40 H 4.587834 8.500839 2.156269 9.957265 5.816607 41 H 5.637131 9.353546 2.136792 9.739878 5.278690 42 H 1.077124 6.819302 4.894631 8.231667 3.143079 43 H 7.507750 1.076270 9.767084 2.938355 8.439184 44 H 3.127449 8.503144 5.729775 8.726126 1.077030 45 H 9.004959 2.721327 11.277812 2.156389 9.523175 46 H 7.544321 4.025678 8.785931 2.139168 7.330853 47 H 10.825701 5.057553 13.115255 3.397043 10.980222 48 H 9.665422 5.881908 11.063439 3.397907 9.161407 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116873 8.060037 7.491156 8.366736 33 H 5.700668 4.999866 6.807988 6.231131 7.041182 34 H 6.923194 6.443545 8.159184 7.755396 8.531014 35 H 6.172971 4.573596 7.098141 5.754561 6.922988 36 H 7.650988 6.267267 8.691254 7.496007 8.627387 37 H 6.514743 5.462693 7.588471 6.702699 7.674113 38 H 6.891042 5.291621 7.754811 6.369198 7.531032 39 H 8.694443 6.920977 9.574786 7.990990 9.265934 40 H 11.121551 10.208023 12.351322 11.532254 12.544068 41 H 11.112946 9.385150 12.036479 10.454522 11.740955 42 H 9.187432 8.623255 10.347398 9.848532 10.652738 43 H 2.910395 4.307469 4.243381 5.305604 5.282746 44 H 9.823126 8.485924 10.599442 9.368230 10.394084 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358927 3.320351 0.000000 34 H 9.900597 2.562849 1.772888 0.000000 35 H 8.158446 3.051447 4.241229 4.684681 0.000000 36 H 9.896344 2.503583 4.718169 4.514450 1.770872 37 H 8.971595 2.478919 4.893473 4.822192 1.768347 38 H 8.703058 4.021760 2.542108 3.481320 3.451790 39 H 10.411936 4.275011 4.487698 4.651915 3.447657 40 H 13.897053 4.515764 6.118435 4.701825 6.461009 41 H 12.878498 5.762688 6.552193 6.205034 5.489088 42 H 11.953070 4.685818 3.631670 2.541023 6.706781 43 H 6.615913 5.155742 4.595136 5.162643 5.902278 44 H 11.418279 6.842989 4.766721 5.174416 7.102118 45 H 4.570565 6.835341 5.862752 6.895487 6.658338 46 H 4.585395 5.543558 4.556092 5.982349 3.686128 47 H 2.667186 8.938093 7.672351 8.974627 8.124962 48 H 2.667297 8.013399 6.747039 8.315317 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055454 4.604980 2.384970 0.000000 40 H 4.984581 6.186030 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207934 6.989141 4.556790 5.337896 4.230151 43 H 6.830527 5.666498 6.564187 8.234042 9.338796 44 H 7.101545 8.264567 3.739658 4.574160 6.584466 45 H 7.986011 6.764727 7.383894 9.193935 11.159232 46 H 5.410228 4.809961 4.430609 5.916712 9.453761 47 H 9.686124 8.518134 8.764746 10.624362 13.251017 48 H 7.716460 7.080938 6.490679 7.973183 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128153 0.000000 43 H 10.392407 7.465822 0.000000 44 H 5.474071 4.155702 9.290451 0.000000 45 H 11.551904 9.162409 2.247657 10.213613 0.000000 46 H 8.373069 8.100922 4.775007 7.773844 4.281634 47 H 13.082137 11.136995 4.691917 11.499518 2.448972 48 H 10.396505 10.303211 6.323594 9.415033 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651989513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253794771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3228 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3419 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000003277 -0.000001993 2 9 0.000000449 -0.000003496 -0.000000855 3 9 0.000000150 -0.000000138 -0.000000628 4 8 -0.000000319 0.000001416 0.000000519 5 7 -0.000000761 -0.000001582 0.000002892 6 7 0.000000237 0.000000108 -0.000001337 7 7 -0.000000945 -0.000000159 0.000003687 8 7 -0.000001256 -0.000002534 0.000005078 9 7 -0.000000332 0.000005064 0.000000480 10 6 0.000000031 -0.000000272 0.000000050 11 6 0.000000587 -0.000000865 -0.000001867 12 6 -0.000000154 -0.000001983 0.000001381 13 6 0.000000219 -0.000000212 -0.000000222 14 6 0.000000661 0.000001105 -0.000003105 15 6 0.000000486 -0.000000964 -0.000001816 16 6 0.000000403 -0.000001772 -0.000000443 17 6 -0.000000177 0.000001370 -0.000000017 18 6 0.000000483 -0.000000565 -0.000001425 19 6 0.000000117 -0.000001900 -0.000000740 20 6 0.000000048 0.000001465 -0.000000048 21 6 -0.000000819 -0.000002936 0.000003882 22 6 0.000000469 -0.000002464 -0.000001692 23 6 0.000000089 -0.000000191 -0.000000531 24 6 0.000000221 0.000000576 -0.000000957 25 6 -0.000000747 -0.000000657 0.000005435 26 6 0.000000092 -0.000000090 -0.000001032 27 6 -0.000000014 0.000002438 -0.000000402 28 6 0.000000076 0.000001039 -0.000000645 29 6 -0.000000142 0.000003656 -0.000000159 30 6 -0.000000110 0.000002906 -0.000000237 31 6 -0.000000394 0.000004163 0.000000176 32 1 0.000000653 -0.000001872 -0.000002448 33 1 -0.000000270 -0.000001685 0.000001639 34 1 -0.000000019 -0.000003215 0.000000811 35 1 0.000000463 0.000002231 -0.000002621 36 1 0.000000654 0.000001311 -0.000003281 37 1 0.000001001 0.000000735 -0.000004501 38 1 -0.000000556 0.000001449 0.000001933 39 1 -0.000000245 0.000002608 0.000000445 40 1 0.000000431 -0.000003110 -0.000001058 41 1 -0.000000192 0.000002695 0.000000219 42 1 -0.000000482 -0.000004334 0.000003088 43 1 0.000000614 -0.000003434 -0.000001648 44 1 -0.000001490 0.000000359 0.000006298 45 1 0.000000400 -0.000001543 -0.000001360 46 1 -0.000000060 0.000002988 -0.000000488 47 1 0.000000156 0.000000510 -0.000000658 48 1 -0.000000327 0.000005057 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001870 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 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= -6.82D-12 DEPred=-2.04D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.59685684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 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3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00000 0.00004 0.00004 -3.06199 D90 0.07933 0.00000 0.00000 0.00004 0.00004 0.07937 D91 0.08228 0.00000 0.00000 0.00004 0.00004 0.08232 D92 -3.05954 0.00000 0.00000 0.00004 0.00004 -3.05950 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.434345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568432 2.601301 2 9 0 -3.556838 -0.948640 1.732518 3 9 0 -6.924162 -0.956243 -1.508451 4 8 0 -0.782461 0.317879 -1.213053 5 7 0 -2.185529 1.986130 0.811779 6 7 0 1.563814 -1.043255 0.235930 7 7 0 -1.977176 2.728121 -0.296785 8 7 0 -3.800008 3.456461 0.806328 9 7 0 8.661261 0.770441 -1.745195 10 6 0 -1.503147 -0.183670 -0.114874 11 6 0 -0.863786 -1.545498 0.272739 12 6 0 -1.377448 0.813519 1.056474 13 6 0 -2.968396 -0.395091 -0.486709 14 6 0 -0.773879 -2.473129 -0.935633 15 6 0 0.492093 -1.363901 0.888206 16 6 0 -3.929419 -0.769895 0.444903 17 6 0 -3.407398 -0.218011 -1.795944 18 6 0 2.656649 -0.934448 1.064374 19 6 0 -5.260750 -0.965013 0.137136 20 6 0 -4.734527 -0.403544 -2.158109 21 6 0 -3.281081 2.423663 1.445412 22 6 0 2.397084 -1.182577 2.384955 23 6 0 -5.637957 -0.774188 -1.180009 24 6 0 3.953446 -0.572926 0.482731 25 6 0 -2.970391 3.596939 -0.251944 26 6 0 5.120807 -0.537387 1.252840 27 6 0 4.031241 -0.254661 -0.876978 28 6 0 6.331909 -0.191541 0.686072 29 6 0 5.237741 0.091845 -1.455190 30 6 0 6.396819 0.125684 -0.674849 31 6 0 7.646052 0.481569 -1.265321 32 1 0 -1.518432 -1.986322 1.025283 33 1 0 -0.334425 1.113632 1.139840 34 1 0 -1.701180 0.378218 1.996740 35 1 0 -0.098824 -2.050036 -1.675083 36 1 0 -1.754759 -2.608255 -1.388276 37 1 0 -0.394633 -3.447269 -0.632352 38 1 0 -1.022497 1.255030 -1.303286 39 1 0 -2.679145 0.066392 -2.540511 40 1 0 -5.972091 -1.251226 0.896114 41 1 0 -5.068058 -0.265299 -3.175535 42 1 0 -3.649211 1.970901 2.350776 43 1 0 3.071656 -1.160812 3.223309 44 1 0 -3.091776 4.355839 -1.006484 45 1 0 5.088274 -0.786903 2.303827 46 1 0 3.129399 -0.282527 -1.469871 47 1 0 7.228771 -0.167804 1.287730 48 1 0 5.289345 0.337057 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521001 4.240003 6.279421 0.000000 5 N 4.941972 3.367658 6.041165 2.975165 0.000000 6 N 2.557707 5.335711 8.665805 3.075264 4.854518 7 N 5.853842 4.486866 6.286123 2.841858 1.350139 8 N 7.008933 4.507978 5.881368 4.799394 2.183677 9 N 9.329282 12.819192 15.682567 9.469524 11.210212 10 C 3.787828 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344132 2.384610 3.809194 12 C 3.544484 2.883051 6.362148 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822971 14 C 3.954014 4.145836 6.360428 2.804774 4.993114 15 C 1.743645 4.156820 7.804549 2.977946 4.289313 16 C 5.209068 1.352301 3.580336 3.719598 3.281985 17 C 6.196667 3.606410 3.604895 2.741757 3.626489 18 C 2.533757 6.249324 9.920274 4.310740 5.660412 19 C 6.519259 2.334272 2.339866 4.850144 4.315249 20 C 7.350513 4.101348 2.349901 4.127033 4.585648 21 C 5.786121 3.395718 5.781099 4.212465 1.339089 22 C 1.710648 5.994130 10.104230 5.030561 5.789294 23 C 7.460996 3.583894 1.339904 4.976901 4.848282 24 C 3.971890 7.622827 11.064994 5.108623 6.659132 25 C 6.973048 4.994426 6.159755 4.057462 2.083800 26 C 4.693866 8.700618 12.364524 6.454509 7.742429 27 C 4.962487 8.054193 10.995992 4.859267 6.820650 28 C 6.064791 9.972742 13.458236 7.381087 8.792314 29 C 6.276922 9.412158 12.207097 6.029308 7.989518 30 C 6.749112 10.296839 13.390818 7.201991 8.906628 31 C 8.172087 11.684918 14.643004 8.430265 10.160612 32 H 2.789244 2.394173 6.058283 3.295625 4.033729 33 H 3.239396 3.871458 7.397464 2.523899 2.072549 34 H 3.183849 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978221 6.914433 2.507559 5.179716 36 H 4.821293 3.967514 5.428288 3.088418 5.112159 37 H 3.909533 4.672826 7.043260 3.829355 5.900394 38 H 5.132296 4.527158 6.305670 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328691 3.894471 40 H 6.937041 2.573825 2.602958 5.817468 4.982534 41 H 8.298028 5.180707 2.588763 4.749502 5.410784 42 H 5.647603 2.985715 5.846975 4.863292 2.123937 43 H 2.442976 6.797383 11.061093 6.059873 6.584581 44 H 7.926605 5.987980 6.569427 4.656257 3.121360 45 H 4.423412 8.665478 12.603997 6.932136 7.926166 46 H 4.890312 7.443438 10.076183 3.965992 6.212985 47 H 6.762499 10.822981 14.448037 8.406524 9.669281 48 H 7.097244 9.893120 12.322243 6.207991 8.342749 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913604 13.000315 0.000000 10 C 3.204403 2.955727 4.401673 10.338446 0.000000 11 C 2.479284 4.452843 5.824577 10.008105 1.553577 12 C 3.573783 2.420058 3.593954 10.422422 1.543450 13 C 4.635003 3.282231 4.147044 11.755474 1.526406 14 C 2.980253 5.376713 6.881272 10.009895 2.539114 15 C 1.294938 4.924037 6.454821 8.844519 2.525885 16 C 5.503999 4.073999 4.243755 12.872233 2.558086 17 C 5.433460 3.601764 4.519702 12.109176 2.540344 18 C 1.375662 6.061312 7.812495 6.845121 4.388416 19 C 6.825728 4.960784 4.704361 14.155471 3.846243 20 C 6.768290 4.568899 4.955890 13.453470 3.829487 21 C 6.079093 2.197296 1.320752 12.471273 3.520472 22 C 2.309125 6.451313 7.900423 7.753214 4.739068 23 C 7.344575 5.142720 5.022149 14.393503 4.310438 24 C 2.447950 6.832045 8.743953 5.378830 5.503004 25 C 6.506031 1.320352 1.352013 12.062927 4.057659 26 C 3.733926 7.965315 9.784228 4.820108 6.772926 27 C 2.819334 6.733104 8.828046 4.820966 5.587065 28 C 4.864440 8.861790 10.769313 3.501763 7.875892 29 C 4.200724 7.768326 9.905352 3.502154 6.878367 30 C 5.055084 8.777210 10.828815 2.586319 7.925827 31 C 6.447672 9.929330 12.006415 1.159471 9.245211 32 H 3.318538 4.917751 5.905710 10.904194 2.133013 33 H 3.012063 2.714608 4.196468 9.453230 2.150165 34 H 3.972559 3.295220 3.911232 11.024341 2.194048 35 H 2.725793 5.315891 7.083619 9.203211 2.808861 36 H 4.012505 5.451397 6.766099 10.956115 2.750177 37 H 3.220049 6.383768 7.831210 10.051702 3.485350 38 H 3.786860 2.023476 4.124480 9.705940 1.926969 39 H 5.190630 3.551319 4.893897 11.390041 2.707253 40 H 7.567626 5.763467 5.185395 15.006620 4.704597 41 H 7.498336 5.176999 5.595952 13.842429 4.699245 42 H 6.382268 3.221592 2.148243 13.029420 3.914996 43 H 3.348409 7.280493 8.624429 7.723953 5.746921 44 H 7.236597 2.096538 2.144005 12.309941 4.891406 45 H 4.094353 8.308980 9.962438 5.620154 7.047044 46 H 2.437113 6.042950 8.196205 5.637911 4.827657 47 H 5.827901 9.779905 11.618993 3.482953 8.843865 48 H 4.827374 7.962447 10.164603 3.483763 7.219906 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064926 1.389943 3.842436 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396520 5.859855 4.258648 2.213768 19 C 4.437188 4.369026 2.443129 4.853582 5.815361 20 C 4.711233 4.804660 2.431639 4.632964 6.125347 21 C 4.792986 2.523421 3.431652 5.994498 5.375217 22 C 3.902108 4.471729 6.136365 4.769364 2.429429 23 C 5.049564 5.067011 2.784050 5.158039 6.496367 24 C 4.918914 5.538036 6.991662 5.288679 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156189 26 C 6.147539 6.640092 8.275354 6.579045 4.716044 27 C 5.191282 5.842359 7.011915 5.292846 4.107537 28 C 7.333626 7.783414 9.376168 7.637263 5.959760 29 C 6.549448 7.112664 8.277424 6.556570 5.489251 30 C 7.510471 7.994362 9.381571 7.631563 6.287114 31 C 8.882116 9.323330 10.679012 8.929400 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846588 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735696 39 H 3.715924 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645330 6.465171 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943874 2.859311 3.756694 6.230363 5.514563 43 H 4.933716 5.328010 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776636 8.535252 6.906684 4.843737 46 H 4.536222 5.281610 6.177571 4.507740 3.699362 47 H 8.271501 8.665073 10.352899 8.619761 6.853692 48 H 7.009062 7.573971 8.532541 6.864851 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408838 4.183394 6.832184 4.136883 4.805306 22 C 6.630140 7.218194 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713646 1.466523 9.229007 9.082048 25 C 4.524883 4.138690 7.343687 5.119427 4.769644 26 C 9.089192 9.062415 2.503048 10.450090 10.429769 27 C 8.086096 7.495278 2.473957 9.374120 8.860144 28 C 10.280443 10.050632 3.768628 11.631394 11.428049 29 C 9.401583 8.657399 3.750135 10.671025 10.009277 30 C 10.425311 9.874090 4.258832 11.736604 11.242198 31 C 11.767862 11.088270 5.685660 13.063118 12.444245 32 H 2.762135 3.828112 4.305725 3.979551 4.794000 33 H 4.117596 4.453680 3.625859 5.440116 5.704313 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561420 3.783858 4.042499 5.577355 4.943075 36 H 3.386629 2.934395 5.317672 4.161622 3.785817 37 H 4.563279 4.567144 4.301566 5.516593 5.516056 38 H 3.950530 2.846106 4.892417 4.996619 4.154607 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350050 4.695221 7.061144 4.014580 5.210177 43 H 7.542374 8.249844 2.210084 8.887733 9.511551 44 H 5.392710 4.652200 8.082078 5.858650 5.164939 45 H 9.207316 9.450301 2.733278 10.574903 10.795520 46 H 7.330129 6.545242 2.659114 8.569881 7.894912 47 H 11.206162 11.074279 4.641329 12.567718 12.451902 48 H 9.742656 8.743326 4.614765 10.953838 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791853 0.000000 23 C 4.761717 8.799866 0.000000 24 C 7.889529 2.532270 9.736540 0.000000 25 C 2.086654 7.655508 5.204225 8.115851 0.000000 26 C 8.910478 3.019374 11.032943 1.398951 9.210022 27 C 8.126313 3.764533 9.687886 1.398626 8.015506 28 C 9.991269 4.399000 12.128455 2.417414 10.087876 29 C 9.296300 4.943702 10.913594 2.418030 9.005937 30 C 10.170446 5.203059 12.078940 2.792512 9.998654 31 C 11.424625 6.606479 13.343504 4.219359 11.110415 32 H 4.767746 4.222083 4.827325 5.677455 5.908662 33 H 3.239188 3.779422 6.088762 4.654256 3.879716 34 H 2.642706 4.402563 5.188255 5.930573 4.126456 35 H 6.314921 4.844167 5.705688 4.822749 6.493038 36 H 5.973244 5.788578 4.299581 6.342463 6.424440 37 H 6.864148 4.693257 5.910815 5.330201 7.510000 38 H 3.744629 5.589149 5.043352 5.593861 3.222444 39 H 4.669758 7.182496 3.363348 7.317102 4.217478 40 H 4.587818 8.500850 2.156270 9.957271 5.816610 41 H 5.637105 9.353545 2.136792 9.739870 5.278680 42 H 1.077124 6.819331 4.894596 8.231709 3.143079 43 H 7.507773 1.076271 9.767090 2.938355 8.439189 44 H 3.127448 8.503147 5.729775 8.726147 1.077030 45 H 9.005038 2.721330 11.277823 2.156389 9.523240 46 H 7.544308 4.025675 8.785913 2.139168 7.330827 47 H 10.825782 5.057555 13.115263 3.397043 10.980291 48 H 9.665430 5.881907 11.063422 3.397907 9.161401 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700718 4.999882 6.808038 6.231152 7.041220 34 H 6.923238 6.443559 8.159228 7.755415 8.531047 35 H 6.172956 4.573597 7.098126 5.754558 6.922977 36 H 7.650973 6.267267 8.691238 7.496004 8.627377 37 H 6.514709 5.462687 7.588437 6.702688 7.674088 38 H 6.891061 5.291613 7.754830 6.369195 7.531043 39 H 8.694441 6.920961 9.574783 7.990973 9.265924 40 H 11.121565 10.208019 12.351335 11.532251 12.544072 41 H 11.112943 9.385133 12.036474 10.454503 11.740942 42 H 9.187501 8.623275 10.347470 9.848560 10.652791 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823173 8.485921 10.599493 9.368236 10.394116 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358966 3.320348 0.000000 34 H 9.900631 2.562845 1.772888 0.000000 35 H 8.158434 3.051447 4.241238 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514446 1.770872 37 H 8.971569 2.478920 4.893476 4.822193 1.768347 38 H 8.703070 4.021760 2.542106 3.481320 3.451792 39 H 10.411925 4.275018 4.487695 4.651913 3.447649 40 H 13.897058 4.515764 6.118435 4.701824 6.460992 41 H 12.878484 5.762694 6.552190 6.205031 5.489073 42 H 11.953127 4.685804 3.631678 2.541024 6.706767 43 H 6.615914 5.155744 4.595142 5.162660 5.902280 44 H 11.418316 6.842988 4.766718 5.174416 7.102114 45 H 4.570566 6.835337 5.862811 6.895541 6.658319 46 H 4.585395 5.543559 4.556086 5.982346 3.686139 47 H 2.667185 8.938090 7.672410 8.974679 8.124944 48 H 2.667297 8.013398 6.747051 8.315327 5.951568 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791241 0.000000 39 H 3.055465 4.604984 2.384968 0.000000 40 H 4.984561 6.186020 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207908 6.989127 4.556783 5.337871 4.230121 43 H 6.830526 5.666495 6.564179 8.234037 9.338810 44 H 7.101548 8.264566 3.739656 4.574151 6.584472 45 H 7.985990 6.764685 7.383920 9.193939 11.159252 46 H 5.410237 4.809972 4.430583 5.916688 9.453749 47 H 9.686104 8.518092 8.764773 10.624362 13.251035 48 H 7.716462 7.080935 6.490668 7.973160 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128118 0.000000 43 H 10.392406 7.465855 0.000000 44 H 5.474065 4.155701 9.290452 0.000000 45 H 11.551907 9.162495 2.247666 10.213676 0.000000 46 H 8.373045 8.100915 4.775003 7.773814 4.281633 47 H 13.082135 11.137083 4.691922 11.499585 2.448973 48 H 10.396479 10.303224 6.323592 9.415022 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650788253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252593313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003346 -0.000002111 2 9 0.000000375 -0.000003458 -0.000000847 3 9 0.000000151 -0.000000147 -0.000000600 4 8 -0.000000098 0.000001389 0.000000734 5 7 -0.000000445 -0.000001970 0.000003046 6 7 0.000000351 0.000000201 -0.000001425 7 7 -0.000000824 -0.000000141 0.000004310 8 7 -0.000000756 -0.000001971 0.000005214 9 7 -0.000000505 0.000005107 0.000000513 10 6 0.000000006 -0.000000376 -0.000000061 11 6 0.000000411 -0.000000447 -0.000001906 12 6 -0.000000240 -0.000001794 0.000001314 13 6 -0.000000086 -0.000000338 -0.000000127 14 6 0.000000692 0.000000950 -0.000003202 15 6 0.000000492 -0.000001096 -0.000001710 16 6 0.000000104 -0.000001923 -0.000000733 17 6 -0.000000078 0.000001345 0.000000179 18 6 0.000000243 -0.000000657 -0.000001315 19 6 0.000000397 -0.000001808 -0.000000765 20 6 -0.000000178 0.000001394 -0.000000014 21 6 -0.000000637 -0.000003118 0.000003544 22 6 0.000000578 -0.000002465 -0.000001644 23 6 0.000000159 -0.000000155 -0.000000452 24 6 0.000000176 0.000000594 -0.000000938 25 6 -0.000001682 -0.000000687 0.000004948 26 6 0.000000313 -0.000000094 -0.000000983 27 6 -0.000000028 0.000002460 -0.000000605 28 6 0.000000068 0.000001060 -0.000000553 29 6 -0.000000249 0.000003585 -0.000000185 30 6 -0.000000177 0.000002933 -0.000000169 31 6 -0.000000087 0.000004108 0.000000143 32 1 0.000000683 -0.000001874 -0.000002423 33 1 -0.000000306 -0.000001625 0.000001694 34 1 0.000000033 -0.000003291 0.000000781 35 1 0.000000496 0.000002237 -0.000002645 36 1 0.000000698 0.000001336 -0.000003246 37 1 0.000001007 0.000000727 -0.000004510 38 1 -0.000000503 0.000001417 0.000001918 39 1 -0.000000275 0.000002575 0.000000438 40 1 0.000000431 -0.000003094 -0.000001107 41 1 -0.000000199 0.000002708 0.000000156 42 1 -0.000000455 -0.000004347 0.000003104 43 1 0.000000582 -0.000003378 -0.000001694 44 1 -0.000001471 0.000000410 0.000006279 45 1 0.000000402 -0.000001506 -0.000001329 46 1 -0.000000048 0.000002964 -0.000000502 47 1 0.000000119 0.000000543 -0.000000666 48 1 -0.000000333 0.000005064 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000059 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.86D-11 DEPred=-1.43D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.18183693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000024 0.000004 NO Predicted change in Energy=-1.269204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568467 2.601288 2 9 0 -3.556834 -0.948632 1.732521 3 9 0 -6.924175 -0.956224 -1.508429 4 8 0 -0.782463 0.317863 -1.213066 5 7 0 -2.185507 1.986126 0.811773 6 7 0 1.563809 -1.043264 0.235923 7 7 0 -1.977164 2.728111 -0.296797 8 7 0 -3.799966 3.456479 0.806343 9 7 0 8.661251 0.770485 -1.745173 10 6 0 -1.503147 -0.183680 -0.114884 11 6 0 -0.863792 -1.545511 0.272727 12 6 0 -1.377434 0.813509 1.056462 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773887 -2.473140 -0.935647 15 6 0 0.492088 -1.363920 0.888195 16 6 0 -3.929420 -0.769889 0.444907 17 6 0 -3.407407 -0.218016 -1.795944 18 6 0 2.656642 -0.934461 1.064369 19 6 0 -5.260754 -0.964999 0.137148 20 6 0 -4.734539 -0.403542 -2.158102 21 6 0 -3.281043 2.423676 1.445422 22 6 0 2.397077 -1.182603 2.384947 23 6 0 -5.637967 -0.774177 -1.179995 24 6 0 3.953438 -0.572927 0.482731 25 6 0 -2.970369 3.596939 -0.251946 26 6 0 5.120792 -0.537355 1.252851 27 6 0 4.031242 -0.254683 -0.876983 28 6 0 6.331894 -0.191498 0.686089 29 6 0 5.237741 0.091833 -1.455188 30 6 0 6.396812 0.125705 -0.674837 31 6 0 7.646044 0.481601 -1.265303 32 1 0 -1.518439 -1.986333 1.025271 33 1 0 -0.334408 1.113614 1.139822 34 1 0 -1.701163 0.378211 1.996731 35 1 0 -0.098827 -2.050051 -1.675094 36 1 0 -1.754767 -2.608259 -1.388293 37 1 0 -0.394648 -3.447284 -0.632366 38 1 0 -1.022495 1.255016 -1.303301 39 1 0 -2.679157 0.066379 -2.540516 40 1 0 -5.972093 -1.251205 0.896131 41 1 0 -5.068075 -0.265299 -3.175527 42 1 0 -3.649163 1.970924 2.350795 43 1 0 3.071649 -1.160845 3.223302 44 1 0 -3.091757 4.355837 -1.006487 45 1 0 5.088253 -0.786851 2.303842 46 1 0 3.129405 -0.282574 -1.469883 47 1 0 7.228749 -0.167735 1.287755 48 1 0 5.289351 0.337028 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722099 4.673628 0.000000 4 O 4.521009 4.240004 6.279424 0.000000 5 N 4.941976 3.367658 6.041170 2.975165 0.000000 6 N 2.557707 5.335705 8.665807 3.075261 4.854501 7 N 5.853851 4.486861 6.286119 2.841857 1.350139 8 N 7.008934 4.507984 5.881395 4.799401 2.183677 9 N 9.329282 12.819178 15.682573 9.469517 11.210171 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544489 2.883050 6.362150 2.398002 1.444952 13 C 4.969813 2.361704 4.123946 2.411270 2.822975 14 C 3.954010 4.145846 6.360437 2.804770 4.993116 15 C 1.743645 4.156816 7.804549 2.977948 4.289308 16 C 5.209063 1.352301 3.580335 3.719600 3.281988 17 C 6.196667 3.606410 3.604895 2.741760 3.626496 18 C 2.533757 6.249313 9.920273 4.310739 5.660392 19 C 6.519253 2.334272 2.339866 4.850145 4.315252 20 C 7.350511 4.101348 2.349901 4.127036 4.585656 21 C 5.786120 3.395725 5.781123 4.212471 1.339089 22 C 1.710648 5.994119 10.104226 5.030564 5.789283 23 C 7.460991 3.583894 1.339904 4.976903 4.848287 24 C 3.971890 7.622816 11.064995 5.108620 6.659104 25 C 6.973055 4.994423 6.159759 4.057465 2.083801 26 C 4.693865 8.700599 12.364520 6.454500 7.742384 27 C 4.962488 8.054189 10.996001 4.859271 6.820637 28 C 6.064790 9.972723 13.458234 7.381078 8.792267 29 C 6.276922 9.412152 12.207107 6.029309 7.989498 30 C 6.749111 10.296826 13.390823 7.201986 8.906591 31 C 8.172086 11.684905 14.643010 8.430260 10.160573 32 H 2.789242 2.394177 6.058279 3.295624 4.033732 33 H 3.239405 3.871457 7.397466 2.523897 2.072549 34 H 3.183848 2.296482 6.430141 3.339229 2.055263 35 H 4.385290 4.978230 6.914449 2.507557 5.179717 36 H 4.821291 3.967529 5.428299 3.088409 5.112162 37 H 3.909527 4.672833 7.043265 3.829353 5.900394 38 H 5.132305 4.527157 6.305671 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328694 3.894478 40 H 6.937033 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749505 5.410792 42 H 5.647597 2.985731 5.847009 4.863300 2.123937 43 H 2.442975 6.797370 11.061087 6.059878 6.584571 44 H 7.926614 5.987976 6.569427 4.656259 3.121361 45 H 4.423411 8.665455 12.603988 6.932124 7.926112 46 H 4.890314 7.443442 10.076198 3.966005 6.212990 47 H 6.762498 10.822958 14.448032 8.406511 9.669224 48 H 7.097245 9.893119 12.322259 6.207996 8.342739 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588683 10.913568 13.000259 0.000000 10 C 3.204398 2.955725 4.401681 10.338436 0.000000 11 C 2.479284 4.452841 5.824583 10.008107 1.553577 12 C 3.573766 2.420059 3.593955 10.422390 1.543451 13 C 4.635002 3.282228 4.147060 11.755471 1.526407 14 C 2.980259 5.376710 6.881284 10.009909 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503996 4.073995 4.243770 12.872226 2.558087 17 C 5.433462 3.601764 4.519725 12.109180 2.540345 18 C 1.375662 6.061300 7.812472 6.845122 4.388411 19 C 6.825726 4.960779 4.704380 14.155468 3.846244 20 C 6.768293 4.568898 4.955918 13.453478 3.829488 21 C 6.079075 2.197296 1.320752 12.471220 3.520479 22 C 2.309125 6.451311 7.900406 7.753213 4.739066 23 C 7.344576 5.142717 5.022174 14.393507 4.310439 24 C 2.447950 6.832024 8.743919 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062884 4.057660 26 C 3.733928 7.965278 9.784171 4.820108 6.772913 27 C 2.819334 6.733098 8.828031 4.820966 5.587065 28 C 4.864441 8.861750 10.769252 3.501764 7.875879 29 C 4.200724 7.768313 9.905328 3.502154 6.878364 30 C 5.055085 8.777180 10.828769 2.586319 7.925819 31 C 6.447673 9.929297 12.006364 1.159471 9.245202 32 H 3.318539 4.917751 5.905718 10.904196 2.133013 33 H 3.012040 2.714612 4.196465 9.453191 2.150165 34 H 3.972541 3.295220 3.911232 11.024308 2.194048 35 H 2.725796 5.315889 7.083631 9.203223 2.808863 36 H 4.012509 5.451391 6.766115 10.956126 2.750176 37 H 3.220061 6.383765 7.831220 10.051728 3.485350 38 H 3.786854 2.023475 4.124486 9.705924 1.926968 39 H 5.190634 3.551322 4.893920 11.390048 2.707253 40 H 7.567624 5.763462 5.185411 15.006615 4.704598 41 H 7.498340 5.176999 5.595982 13.842441 4.699246 42 H 6.382248 3.221592 2.148243 13.029363 3.915006 43 H 3.348409 7.280492 8.624410 7.723952 5.746920 44 H 7.236586 2.096538 2.144005 12.309899 4.891406 45 H 4.094355 8.308934 9.962369 5.620155 7.047028 46 H 2.437112 6.042963 8.196213 5.637911 4.827664 47 H 5.827903 9.779855 11.618918 3.482954 8.843849 48 H 4.827374 7.962444 10.164592 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842445 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396502 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125348 21 C 4.792991 2.523421 3.431668 5.994508 5.375212 22 C 3.902107 4.471719 6.136362 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496367 24 C 4.918915 5.538012 6.991658 5.288687 3.573656 25 C 5.581911 3.463648 3.998930 6.491367 6.156188 26 C 6.147541 6.640056 8.275345 6.579059 4.716045 27 C 5.191283 5.842347 7.011919 5.292849 4.107538 28 C 7.333628 7.783377 9.376159 7.637279 5.959761 29 C 6.549449 7.112647 8.277427 6.556576 5.489252 30 C 7.510472 7.994334 9.381568 7.631575 6.287115 31 C 8.882119 9.323300 10.679009 8.929413 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623850 34 H 2.715527 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735698 39 H 3.715922 3.897555 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645342 6.465169 41 H 5.586179 5.717900 3.413974 5.322751 6.973967 42 H 4.943882 2.859311 3.756716 6.230378 5.514557 43 H 4.933716 5.328002 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010662 45 H 6.334653 6.776593 8.535239 6.906703 4.843738 46 H 4.536223 5.281612 6.177582 4.507736 3.699363 47 H 8.271503 8.665029 10.352887 8.619779 6.853693 48 H 7.009064 7.573961 8.532548 6.864854 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408854 4.183415 6.832159 4.136902 4.805331 22 C 6.630133 7.218194 1.368531 7.983880 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713648 1.466523 9.229003 9.082051 25 C 4.524883 4.138697 7.343672 5.119427 4.769652 26 C 9.089179 9.062412 2.503048 10.450080 10.429768 27 C 8.086097 7.495287 2.473957 9.374124 8.860155 28 C 10.280431 10.050630 3.768628 11.631385 11.428050 29 C 9.401584 8.657408 3.750136 10.671028 10.009289 30 C 10.425305 9.874094 4.258832 11.736601 11.242204 31 C 11.767856 11.088275 5.685661 13.063115 12.444253 32 H 2.762135 3.828106 4.305725 3.979549 4.793995 33 H 4.117597 4.453683 3.625836 5.440117 5.704316 34 H 2.948121 4.201326 4.645737 4.234731 5.203378 35 H 4.561432 3.783868 4.042501 5.577370 4.943088 36 H 3.386642 2.934392 5.317676 4.161637 3.785819 37 H 4.563285 4.567143 4.301577 5.516600 5.516057 38 H 3.950530 2.846108 4.892414 4.996619 4.154609 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350076 4.695248 7.061114 4.014611 5.210209 43 H 7.542366 8.249844 2.210084 8.887724 9.511550 44 H 5.392708 4.652205 8.082066 5.858647 5.164944 45 H 9.207299 9.450294 2.733279 10.574888 10.795514 46 H 7.330137 6.545258 2.659115 8.569891 7.894929 47 H 11.206147 11.074274 4.641329 12.567705 12.451900 48 H 9.742661 8.743340 4.614766 10.953846 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791834 0.000000 23 C 4.761740 8.799861 0.000000 24 C 7.889495 2.532270 9.736540 0.000000 25 C 2.086654 7.655502 5.204229 8.115826 0.000000 26 C 8.910422 3.019372 11.032938 1.398951 9.209978 27 C 8.126295 3.764534 9.687893 1.398626 8.015498 28 C 9.991210 4.398998 12.128451 2.417414 10.087827 29 C 9.296274 4.943703 10.913603 2.418031 9.005922 30 C 10.170400 5.203059 12.078943 2.792512 9.998619 31 C 11.424575 6.606479 13.343508 4.219359 11.110376 32 H 4.767755 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779413 6.088764 4.654226 3.879718 34 H 2.642705 4.402548 5.188257 5.930546 4.126457 35 H 6.314931 4.844166 5.705703 4.822755 6.493042 36 H 5.973259 5.788579 4.299592 6.342469 6.424441 37 H 6.864157 4.693260 5.910819 5.330219 7.510002 38 H 3.744634 5.589153 5.043353 5.593853 3.222447 39 H 4.669777 7.182499 3.363347 7.317107 4.217488 40 H 4.587834 8.500841 2.156269 9.957265 5.816608 41 H 5.637131 9.353546 2.136792 9.739876 5.278690 42 H 1.077124 6.819305 4.894629 8.231670 3.143079 43 H 7.507751 1.076271 9.767084 2.938355 8.439184 44 H 3.127449 8.503144 5.729776 8.726126 1.077030 45 H 9.004970 2.721327 11.277813 2.156389 9.523185 46 H 7.544312 4.025677 8.785927 2.139168 7.330841 47 H 10.825710 5.057553 13.115256 3.397043 10.980230 48 H 9.665415 5.881908 11.063435 3.397907 9.161397 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700674 4.999863 6.807993 6.231128 7.041184 34 H 6.923199 6.443543 8.159188 7.755395 8.531016 35 H 6.172968 4.573598 7.098138 5.754562 6.922987 36 H 7.650986 6.267268 8.691252 7.496008 8.627387 37 H 6.514738 5.462695 7.588467 6.702701 7.674111 38 H 6.891043 5.291615 7.754811 6.369193 7.531030 39 H 8.694442 6.920973 9.574785 7.990986 9.265931 40 H 11.121552 10.208021 12.351323 11.532252 12.544067 41 H 11.112945 9.385147 12.036478 10.454518 11.740952 42 H 9.187440 8.623253 10.347405 9.848530 10.652741 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823131 8.485917 10.599446 9.368223 10.394082 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358929 3.320351 0.000000 34 H 9.900599 2.562848 1.772888 0.000000 35 H 8.158445 3.051447 4.241230 4.684681 0.000000 36 H 9.896343 2.503583 4.718169 4.514450 1.770872 37 H 8.971594 2.478919 4.893472 4.822193 1.768347 38 H 8.703056 4.021760 2.542107 3.481320 3.451790 39 H 10.411934 4.275012 4.487699 4.651916 3.447656 40 H 13.897053 4.515764 6.118435 4.701825 6.461007 41 H 12.878495 5.762688 6.552194 6.205034 5.489086 42 H 11.953073 4.685817 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595136 5.162645 5.902278 44 H 11.418278 6.842989 4.766721 5.174416 7.102117 45 H 4.570566 6.835340 5.862760 6.895495 6.658334 46 H 4.585395 5.543559 4.556084 5.982344 3.686132 47 H 2.667186 8.938092 7.672359 8.974633 8.124959 48 H 2.667297 8.013399 6.747035 8.315314 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791238 0.000000 39 H 3.055454 4.604980 2.384971 0.000000 40 H 4.984579 6.186029 5.968012 4.938623 0.000000 41 H 4.434149 6.199485 4.709916 2.494028 4.285751 42 H 6.207932 6.989141 4.556789 5.337895 4.230150 43 H 6.830527 5.666498 6.564185 8.234041 9.338798 44 H 7.101546 8.264567 3.739658 4.574160 6.584468 45 H 7.986007 6.764720 7.383897 9.193936 11.159235 46 H 5.410231 4.809967 4.430599 5.916707 9.453758 47 H 9.686121 8.518128 8.764749 10.624362 13.251019 48 H 7.716463 7.080942 6.490672 7.973177 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128151 0.000000 43 H 10.392406 7.465825 0.000000 44 H 5.474072 4.155702 9.290450 0.000000 45 H 11.551904 9.162421 2.247659 10.213622 0.000000 46 H 8.373064 8.100915 4.775006 7.773831 4.281633 47 H 13.082136 11.137005 4.691918 11.499526 2.448972 48 H 10.396500 10.303205 6.323594 9.415022 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651860291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253665544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2461 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2382 894. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003202 -0.000002023 2 9 0.000000415 -0.000003483 -0.000000928 3 9 0.000000133 -0.000000140 -0.000000631 4 8 -0.000000412 0.000001439 0.000000527 5 7 -0.000000701 -0.000001494 0.000002831 6 7 0.000000299 0.000000143 -0.000001369 7 7 -0.000001175 -0.000000526 0.000003768 8 7 -0.000001670 -0.000002624 0.000004955 9 7 -0.000000388 0.000005049 0.000000504 10 6 -0.000000001 -0.000000283 0.000000124 11 6 0.000000524 -0.000000818 -0.000001862 12 6 -0.000000194 -0.000001880 0.000001396 13 6 0.000000164 -0.000000227 -0.000000251 14 6 0.000000651 0.000001081 -0.000003107 15 6 0.000000399 -0.000001071 -0.000001775 16 6 0.000000461 -0.000001751 -0.000000479 17 6 -0.000000056 0.000001368 0.000000142 18 6 0.000000512 -0.000000529 -0.000001385 19 6 0.000000197 -0.000001894 -0.000000702 20 6 0.000000039 0.000001473 -0.000000087 21 6 -0.000000480 -0.000003018 0.000003874 22 6 0.000000503 -0.000002533 -0.000001667 23 6 0.000000044 -0.000000216 -0.000000500 24 6 0.000000194 0.000000593 -0.000000999 25 6 -0.000000368 -0.000000392 0.000005576 26 6 0.000000083 -0.000000101 -0.000001039 27 6 -0.000000050 0.000002431 -0.000000373 28 6 0.000000099 0.000001017 -0.000000526 29 6 -0.000000276 0.000003640 -0.000000212 30 6 -0.000000182 0.000002881 -0.000000171 31 6 -0.000000141 0.000004227 0.000000063 32 1 0.000000690 -0.000001869 -0.000002465 33 1 -0.000000311 -0.000001694 0.000001652 34 1 -0.000000002 -0.000003197 0.000000757 35 1 0.000000467 0.000002228 -0.000002630 36 1 0.000000676 0.000001311 -0.000003273 37 1 0.000001004 0.000000727 -0.000004508 38 1 -0.000000537 0.000001453 0.000001892 39 1 -0.000000244 0.000002619 0.000000437 40 1 0.000000431 -0.000003111 -0.000001070 41 1 -0.000000209 0.000002701 0.000000186 42 1 -0.000000505 -0.000004322 0.000003090 43 1 0.000000600 -0.000003433 -0.000001672 44 1 -0.000001527 0.000000395 0.000006270 45 1 0.000000412 -0.000001548 -0.000001343 46 1 -0.000000045 0.000002997 -0.000000489 47 1 0.000000165 0.000000509 -0.000000673 48 1 -0.000000311 0.000005073 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000081 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= -7.28D-12 DEPred=-1.27D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.24702566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 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-0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000037 0.000004 NO Predicted change in Energy=-2.793590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568416 2.601308 2 9 0 -3.556842 -0.948643 1.732517 3 9 0 -6.924156 -0.956254 -1.508462 4 8 0 -0.782460 0.317885 -1.213046 5 7 0 -2.185538 1.986132 0.811782 6 7 0 1.563816 -1.043251 0.235934 7 7 0 -1.977182 2.728125 -0.296781 8 7 0 -3.800025 3.456455 0.806319 9 7 0 8.661264 0.770423 -1.745206 10 6 0 -1.503148 -0.183665 -0.114868 11 6 0 -0.863785 -1.545492 0.272746 12 6 0 -1.377455 0.813524 1.056479 13 6 0 -2.968395 -0.395091 -0.486708 14 6 0 -0.773876 -2.473124 -0.935624 15 6 0 0.492095 -1.363892 0.888212 16 6 0 -3.929419 -0.769899 0.444900 17 6 0 -3.407393 -0.218010 -1.795944 18 6 0 2.656652 -0.934443 1.064377 19 6 0 -5.260749 -0.965020 0.137129 20 6 0 -4.734521 -0.403547 -2.158113 21 6 0 -3.281097 2.423659 1.445407 22 6 0 2.397088 -1.182565 2.384959 23 6 0 -5.637952 -0.774195 -1.180016 24 6 0 3.953448 -0.572925 0.482731 25 6 0 -2.970399 3.596939 -0.251945 26 6 0 5.120814 -0.537407 1.252834 27 6 0 4.031239 -0.254645 -0.876975 28 6 0 6.331917 -0.191565 0.686063 29 6 0 5.237739 0.091857 -1.455190 30 6 0 6.396822 0.125675 -0.674855 31 6 0 7.646056 0.481555 -1.265331 32 1 0 -1.518429 -1.986316 1.025291 33 1 0 -0.334433 1.113640 1.139849 34 1 0 -1.701189 0.378222 1.996745 35 1 0 -0.098824 -2.050031 -1.675077 36 1 0 -1.754756 -2.608254 -1.388266 37 1 0 -0.394627 -3.447263 -0.632343 38 1 0 -1.022496 1.255036 -1.303280 39 1 0 -2.679139 0.066396 -2.540508 40 1 0 -5.972091 -1.251237 0.896106 41 1 0 -5.068050 -0.265301 -3.175540 42 1 0 -3.649231 1.970895 2.350767 43 1 0 3.071660 -1.160797 3.223312 44 1 0 -3.091783 4.355840 -1.006485 45 1 0 5.088285 -0.786937 2.303817 46 1 0 3.129393 -0.282496 -1.469863 47 1 0 7.228783 -0.167845 1.287715 48 1 0 5.289339 0.337081 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722109 4.673629 0.000000 4 O 4.520998 4.240003 6.279421 0.000000 5 N 4.941971 3.367660 6.041164 2.975164 0.000000 6 N 2.557707 5.335714 8.665804 3.075264 4.854525 7 N 5.853838 4.486869 6.286125 2.841858 1.350139 8 N 7.008934 4.507978 5.881361 4.799391 2.183677 9 N 9.329282 12.819199 15.682563 9.469525 11.210230 10 C 3.787827 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344132 2.384610 3.809194 12 C 3.544483 2.883052 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822970 14 C 3.954016 4.145832 6.360423 2.804776 4.993114 15 C 1.743646 4.156822 7.804550 2.977944 4.289315 16 C 5.209071 1.352301 3.580336 3.719598 3.281986 17 C 6.196668 3.606410 3.604895 2.741756 3.626487 18 C 2.533757 6.249330 9.920275 4.310739 5.660421 19 C 6.519263 2.334272 2.339866 4.850143 4.315250 20 C 7.350515 4.101348 2.349901 4.127033 4.585646 21 C 5.786123 3.395717 5.781093 4.212462 1.339089 22 C 1.710648 5.994137 10.104234 5.030558 5.789300 23 C 7.460999 3.583894 1.339904 4.976900 4.848281 24 C 3.971890 7.622834 11.064993 5.108623 6.659144 25 C 6.973045 4.994429 6.159756 4.057461 2.083800 26 C 4.693867 8.700628 12.364526 6.454513 7.742452 27 C 4.962487 8.054195 10.995986 4.859263 6.820652 28 C 6.064792 9.972752 13.458237 7.381091 8.792338 29 C 6.276921 9.412160 12.207090 6.029305 7.989523 30 C 6.749112 10.296845 13.390815 7.201992 8.906643 31 C 8.172087 11.684925 14.643001 8.430267 10.160629 32 H 2.789246 2.394172 6.058285 3.295625 4.033728 33 H 3.239391 3.871458 7.397464 2.523899 2.072549 34 H 3.183851 2.296484 6.430139 3.339230 2.055263 35 H 4.385297 4.978216 6.914425 2.507560 5.179715 36 H 4.821294 3.967506 5.428282 3.088422 5.112159 37 H 3.909535 4.672822 7.043257 3.829357 5.900393 38 H 5.132291 4.527159 6.305671 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328690 3.894468 40 H 6.937046 2.573825 2.602958 5.817468 4.982535 41 H 8.298029 5.180707 2.588763 4.749502 5.410782 42 H 5.647608 2.985711 5.846964 4.863289 2.123937 43 H 2.442976 6.797391 11.061097 6.059870 6.584586 44 H 7.926602 5.987984 6.569430 4.656256 3.121360 45 H 4.423413 8.665492 12.604002 6.932143 7.926196 46 H 4.890310 7.443435 10.076174 3.965981 6.212975 47 H 6.762500 10.822994 14.448040 8.406530 9.669310 48 H 7.097244 9.893119 12.322234 6.207985 8.342748 6 7 8 9 10 6 N 0.000000 7 N 5.200550 0.000000 8 N 7.024491 2.251677 0.000000 9 N 7.588682 10.913618 13.000337 0.000000 10 C 3.204406 2.955727 4.401671 10.338450 0.000000 11 C 2.479283 4.452843 5.824575 10.008104 1.553577 12 C 3.573791 2.420058 3.593954 10.422436 1.543450 13 C 4.635004 3.282233 4.147038 11.755476 1.526406 14 C 2.980250 5.376715 6.881268 10.009890 2.539114 15 C 1.294938 4.924037 6.454823 8.844519 2.525886 16 C 5.504001 4.074002 4.243752 12.872236 2.558086 17 C 5.433459 3.601764 4.519693 12.109173 2.540344 18 C 1.375662 6.061317 7.812506 6.845122 4.388418 19 C 6.825728 4.960788 4.704357 14.155472 3.846243 20 C 6.768289 4.568900 4.955881 13.453466 3.829487 21 C 6.079101 2.197296 1.320752 12.471294 3.520469 22 C 2.309125 6.451315 7.900431 7.753214 4.739069 23 C 7.344574 5.142722 5.022142 14.393501 4.310438 24 C 2.447950 6.832053 8.743967 5.378830 5.503007 25 C 6.506036 1.320352 1.352013 12.062944 4.057658 26 C 3.733925 7.965334 9.784256 4.820108 6.772932 27 C 2.819334 6.733102 8.828048 4.820967 5.587064 28 C 4.864439 8.861810 10.769343 3.501764 7.875899 29 C 4.200723 7.768326 9.905357 3.502155 6.878366 30 C 5.055084 8.777222 10.828834 2.586320 7.925831 31 C 6.447671 9.929343 12.006436 1.159471 9.245215 32 H 3.318538 4.917751 5.905707 10.904193 2.133013 33 H 3.012074 2.714606 4.196469 9.453248 2.150165 34 H 3.972568 3.295219 3.911232 11.024357 2.194048 35 H 2.725791 5.315891 7.083615 9.203207 2.808860 36 H 4.012503 5.451399 6.766093 10.956110 2.750178 37 H 3.220043 6.383768 7.831207 10.051691 3.485351 38 H 3.786861 2.023476 4.124477 9.705945 1.926969 39 H 5.190628 3.551318 4.893888 11.390035 2.707253 40 H 7.567627 5.763471 5.185392 15.006622 4.704597 41 H 7.498334 5.176999 5.595941 13.842421 4.699245 42 H 6.382277 3.221592 2.148243 13.029445 3.914992 43 H 3.348409 7.280493 8.624438 7.723953 5.746921 44 H 7.236601 2.096538 2.144005 12.309957 4.891406 45 H 4.094352 8.309006 9.962475 5.620155 7.047053 46 H 2.437113 6.042935 8.196193 5.637912 4.827650 47 H 5.827901 9.779931 11.619031 3.482953 8.843873 48 H 4.827374 7.962441 10.164600 3.483764 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524532 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874834 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842431 4.483206 17 C 3.537179 3.649799 1.392184 3.572269 4.870703 18 C 3.659718 4.396529 5.859856 4.258646 2.213768 19 C 4.437188 4.369027 2.443129 4.853577 5.815362 20 C 4.711233 4.804660 2.431639 4.632962 6.125347 21 C 4.792984 2.523421 3.431647 5.994494 5.375220 22 C 3.902108 4.471734 6.136367 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158035 6.496367 24 C 4.918914 5.538047 6.991663 5.288675 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156190 26 C 6.147539 6.640111 8.275359 6.579037 4.716044 27 C 5.191281 5.842363 7.011912 5.292846 4.107537 28 C 7.333625 7.783432 9.376172 7.637255 5.959760 29 C 6.549447 7.112670 8.277421 6.556568 5.489251 30 C 7.510470 7.994375 9.381572 7.631558 6.287113 31 C 8.882116 9.323344 10.679013 8.929395 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846588 1.088539 3.443793 4.167203 2.623859 34 H 2.715528 1.085537 2.893330 4.193909 3.012358 35 H 2.152612 4.158875 3.519302 1.086965 2.718533 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217453 2.426807 2.678849 3.754486 3.735694 39 H 3.715925 3.897551 2.124791 3.557365 4.884524 40 H 5.154605 5.039805 3.415750 5.645324 6.465172 41 H 5.586181 5.717896 3.413973 5.322747 6.973965 42 H 4.943871 2.859311 3.756686 6.230357 5.514567 43 H 4.933716 5.328014 7.129714 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010663 45 H 6.334650 6.776660 8.535260 6.906674 4.843736 46 H 4.536222 5.281604 6.177563 4.507746 3.699362 47 H 8.271500 8.665096 10.352905 8.619751 6.853692 48 H 7.009062 7.573972 8.532535 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617187 6.742949 0.000000 19 C 1.380302 2.780238 7.971572 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408834 4.183387 6.832195 4.136878 4.805298 22 C 6.630144 7.218194 1.368531 7.983892 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885419 7.713645 1.466523 9.229009 9.082046 25 C 4.524885 4.138688 7.343693 5.119429 4.769642 26 C 9.089199 9.062416 2.503048 10.450096 10.429770 27 C 8.086094 7.495272 2.473957 9.374118 8.860137 28 C 10.280449 10.050632 3.768628 11.631399 11.428049 29 C 9.401582 8.657392 3.750135 10.671022 10.009270 30 C 10.425314 9.874087 4.258832 11.736605 11.242194 31 C 11.767865 11.088267 5.685660 13.063119 12.444241 32 H 2.762136 3.828114 4.305725 3.979552 4.794003 33 H 4.117596 4.453679 3.625869 5.440117 5.704313 34 H 2.948120 4.201323 4.645770 4.234730 5.203375 35 H 4.561415 3.783853 4.042497 5.577348 4.943068 36 H 3.386622 2.934396 5.317671 4.161614 3.785815 37 H 4.563276 4.567144 4.301560 5.516590 5.516055 38 H 3.950531 2.846106 4.892417 4.996620 4.154607 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859063 8.636196 1.078875 3.402707 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350042 4.695211 7.061158 4.014571 5.210166 43 H 7.542380 8.249844 2.210084 8.887739 9.511553 44 H 5.392713 4.652200 8.082083 5.858654 5.164939 45 H 9.207326 9.450305 2.733278 10.574911 10.795523 46 H 7.330123 6.545232 2.659114 8.569874 7.894902 47 H 11.206171 11.074281 4.641329 12.567726 12.451904 48 H 9.742652 8.743317 4.614765 10.953832 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791863 0.000000 23 C 4.761711 8.799868 0.000000 24 C 7.889544 2.532270 9.736540 0.000000 25 C 2.086653 7.655511 5.204227 8.115860 0.000000 26 C 8.910506 3.019375 11.032946 1.398951 9.210044 27 C 8.126317 3.764532 9.687880 1.398626 8.015504 28 C 9.991298 4.399001 12.128457 2.417414 10.087899 29 C 9.296307 4.943702 10.913589 2.418030 9.005938 30 C 10.170465 5.203060 12.078938 2.792512 9.998668 31 C 11.424645 6.606480 13.343502 4.219359 11.110431 32 H 4.767743 4.222083 4.827327 5.677455 5.908662 33 H 3.239189 3.779427 6.088761 4.654270 3.879715 34 H 2.642706 4.402572 5.188254 5.930586 4.126456 35 H 6.314917 4.844168 5.705680 4.822746 6.493036 36 H 5.973238 5.788577 4.299576 6.342460 6.424441 37 H 6.864145 4.693254 5.910812 5.330194 7.510000 38 H 3.744627 5.589147 5.043353 5.593863 3.222443 39 H 4.669750 7.182494 3.363348 7.317098 4.217474 40 H 4.587815 8.500856 2.156270 9.957275 5.816613 41 H 5.637096 9.353545 2.136792 9.739867 5.278678 42 H 1.077124 6.819344 4.894585 8.231726 3.143079 43 H 7.507783 1.076271 9.767094 2.938355 8.439192 44 H 3.127448 8.503148 5.729778 8.726155 1.077030 45 H 9.005073 2.721332 11.277829 2.156388 9.523270 46 H 7.544299 4.025673 8.785905 2.139168 7.330812 47 H 10.825818 5.057556 13.115267 3.397043 10.980322 48 H 9.665429 5.881906 11.063413 3.397907 9.161394 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799314 6.116872 8.060033 7.491154 8.366732 33 H 5.700741 4.999887 6.808061 6.231160 7.041237 34 H 6.923259 6.443564 8.159248 7.755422 8.531061 35 H 6.172950 4.573597 7.098119 5.754557 6.922973 36 H 7.650966 6.267267 8.691231 7.496003 8.627372 37 H 6.514694 5.462686 7.588422 6.702685 7.674078 38 H 6.891069 5.291608 7.754839 6.369192 7.531046 39 H 8.694441 6.920953 9.574781 7.990965 9.265919 40 H 11.121572 10.208018 12.351341 11.532249 12.544075 41 H 11.112942 9.385125 12.036471 10.454494 11.740936 42 H 9.187532 8.623281 10.347501 9.848570 10.652812 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823194 8.485917 10.599515 9.368235 10.394128 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358984 3.320346 0.000000 34 H 9.900646 2.562843 1.772888 0.000000 35 H 8.158430 3.051447 4.241242 4.684683 0.000000 36 H 9.896328 2.503580 4.718176 4.514444 1.770872 37 H 8.971558 2.478921 4.893478 4.822193 1.768347 38 H 8.703074 4.021760 2.542106 3.481320 3.451793 39 H 10.411920 4.275021 4.487694 4.651912 3.447646 40 H 13.897060 4.515765 6.118435 4.701824 6.460984 41 H 12.878477 5.762697 6.552190 6.205030 5.489067 42 H 11.953150 4.685800 3.631680 2.541024 6.706762 43 H 6.615915 5.155745 4.595145 5.162668 5.902281 44 H 11.418330 6.842989 4.766717 5.174416 7.102113 45 H 4.570567 6.835335 5.862839 6.895567 6.658310 46 H 4.585395 5.543559 4.556081 5.982344 3.686146 47 H 2.667186 8.938088 7.672437 8.974704 8.124935 48 H 2.667297 8.013398 6.747054 8.315330 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932994 4.791242 0.000000 39 H 3.055471 4.604986 2.384967 0.000000 40 H 4.984552 6.186016 5.968014 4.938624 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207899 6.989122 4.556781 5.337862 4.230113 43 H 6.830526 5.666493 6.564176 8.234035 9.338817 44 H 7.101550 8.264566 3.739655 4.574149 6.584477 45 H 7.985981 6.764665 7.383932 9.193941 11.159263 46 H 5.410242 4.809980 4.430569 5.916676 9.453744 47 H 9.686095 8.518073 8.764785 10.624363 13.251044 48 H 7.716464 7.080936 6.490660 7.973149 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128106 0.000000 43 H 10.392406 7.465870 0.000000 44 H 5.474064 4.155701 9.290452 0.000000 45 H 11.551908 9.162534 2.247669 10.213704 0.000000 46 H 8.373034 8.100909 4.775001 7.773796 4.281633 47 H 13.082134 11.137121 4.691925 11.499615 2.448973 48 H 10.396467 10.303226 6.323591 9.415012 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899122 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649045023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250850044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003431 -0.000002088 2 9 0.000000389 -0.000003460 -0.000000796 3 9 0.000000177 -0.000000144 -0.000000580 4 8 -0.000000003 0.000001322 0.000000752 5 7 -0.000000449 -0.000002132 0.000003101 6 7 0.000000360 0.000000198 -0.000001432 7 7 -0.000000542 0.000000266 0.000004375 8 7 -0.000000209 -0.000001750 0.000005380 9 7 -0.000000510 0.000005131 0.000000502 10 6 0.000000099 -0.000000371 -0.000000175 11 6 0.000000404 -0.000000368 -0.000001918 12 6 -0.000000228 -0.000001848 0.000001288 13 6 -0.000000090 -0.000000341 -0.000000098 14 6 0.000000708 0.000000929 -0.000003235 15 6 0.000000583 -0.000001017 -0.000001718 16 6 -0.000000010 -0.000001971 -0.000000682 17 6 -0.000000172 0.000001338 0.000000066 18 6 0.000000119 -0.000000715 -0.000001327 19 6 0.000000391 -0.000001794 -0.000000807 20 6 -0.000000213 0.000001371 0.000000030 21 6 -0.000000976 -0.000003071 0.000003473 22 6 0.000000578 -0.000002410 -0.000001655 23 6 0.000000205 -0.000000127 -0.000000498 24 6 0.000000214 0.000000576 -0.000000883 25 6 -0.000002270 -0.000001014 0.000004702 26 6 0.000000360 -0.000000087 -0.000000992 27 6 0.000000011 0.000002473 -0.000000666 28 6 0.000000034 0.000001075 -0.000000625 29 6 -0.000000156 0.000003591 -0.000000145 30 6 -0.000000175 0.000002959 -0.000000197 31 6 -0.000000201 0.000004036 0.000000223 32 1 0.000000654 -0.000001888 -0.000002391 33 1 -0.000000262 -0.000001612 0.000001702 34 1 0.000000013 -0.000003319 0.000000822 35 1 0.000000501 0.000002244 -0.000002641 36 1 0.000000684 0.000001340 -0.000003249 37 1 0.000001006 0.000000733 -0.000004504 38 1 -0.000000524 0.000001396 0.000001969 39 1 -0.000000272 0.000002568 0.000000443 40 1 0.000000429 -0.000003091 -0.000001105 41 1 -0.000000182 0.000002708 0.000000175 42 1 -0.000000434 -0.000004368 0.000003118 43 1 0.000000573 -0.000003363 -0.000001692 44 1 -0.000001426 0.000000367 0.000006320 45 1 0.000000398 -0.000001492 -0.000001337 46 1 -0.000000067 0.000002954 -0.000000513 47 1 0.000000108 0.000000552 -0.000000664 48 1 -0.000000342 0.000005056 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000100 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= -1.36D-12 DEPred=-2.79D-11 R= 4.88D-02 Trust test= 4.88D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.10551998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.46189. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 -0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 0.00000 2.04807 A41 2.15982 0.00000 -0.00000 0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 -0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 -0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 -0.00000 0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 0.00000 2.25120 A60 2.06736 -0.00000 -0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 -0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 -0.00000 0.00000 2.08387 A65 2.07485 -0.00000 -0.00000 0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 -0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 -0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07521 -0.00000 -0.00000 0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 -0.00000 0.00000 2.09057 A76 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D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.534986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568433 2.601303 2 9 0 -3.556841 -0.948638 1.732518 3 9 0 -6.924162 -0.956241 -1.508453 4 8 0 -0.782459 0.317874 -1.213052 5 7 0 -2.185524 1.986129 0.811779 6 7 0 1.563813 -1.043259 0.235931 7 7 0 -1.977171 2.728119 -0.296787 8 7 0 -3.799997 3.456467 0.806328 9 7 0 8.661256 0.770452 -1.745195 10 6 0 -1.503147 -0.183673 -0.114873 11 6 0 -0.863788 -1.545501 0.272741 12 6 0 -1.377447 0.813517 1.056474 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773881 -2.473133 -0.935630 15 6 0 0.492092 -1.363904 0.888208 16 6 0 -3.929420 -0.769895 0.444902 17 6 0 -3.407397 -0.218014 -1.795945 18 6 0 2.656648 -0.934450 1.064374 19 6 0 -5.260752 -0.965011 0.137135 20 6 0 -4.734526 -0.403546 -2.158111 21 6 0 -3.281074 2.423668 1.445412 22 6 0 2.397083 -1.182577 2.384956 23 6 0 -5.637957 -0.774188 -1.180011 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970384 3.596938 -0.251948 26 6 0 5.120806 -0.537393 1.252838 27 6 0 4.031237 -0.254653 -0.876977 28 6 0 6.331908 -0.191544 0.686070 29 6 0 5.237736 0.091855 -1.455188 30 6 0 6.396816 0.125689 -0.674849 31 6 0 7.646048 0.481577 -1.265322 32 1 0 -1.518434 -1.986323 1.025286 33 1 0 -0.334423 1.113628 1.139840 34 1 0 -1.701180 0.378217 1.996740 35 1 0 -0.098827 -2.050042 -1.675081 36 1 0 -1.754762 -2.608259 -1.388272 37 1 0 -0.394635 -3.447273 -0.632348 38 1 0 -1.022493 1.255026 -1.303286 39 1 0 -2.679144 0.066387 -2.540512 40 1 0 -5.972093 -1.251223 0.896113 41 1 0 -5.068056 -0.265301 -3.175537 42 1 0 -3.649203 1.970909 2.350778 43 1 0 3.071655 -1.160808 3.223310 44 1 0 -3.091768 4.355838 -1.006488 45 1 0 5.088275 -0.786916 2.303823 46 1 0 3.129393 -0.282515 -1.469868 47 1 0 7.228771 -0.167812 1.287726 48 1 0 5.289338 0.337073 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.520999 4.240003 6.279423 0.000000 5 N 4.941971 3.367660 6.041168 2.975165 0.000000 6 N 2.557707 5.335712 8.665805 3.075260 4.854516 7 N 5.853840 4.486867 6.286125 2.841858 1.350139 8 N 7.008932 4.507982 5.881379 4.799396 2.183677 9 N 9.329282 12.819191 15.682563 9.469517 11.210202 10 C 3.787828 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145837 6.360428 2.804774 4.993115 15 C 1.743645 4.156821 7.804550 2.977944 4.289312 16 C 5.209070 1.352301 3.580336 3.719599 3.281988 17 C 6.196668 3.606410 3.604895 2.741759 3.626492 18 C 2.533757 6.249325 9.920274 4.310735 5.660408 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585652 21 C 5.786120 3.395721 5.781107 4.212466 1.339089 22 C 1.710648 5.994132 10.104231 5.030557 5.789290 23 C 7.460998 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622828 11.064992 5.108618 6.659126 25 C 6.973047 4.994427 6.159757 4.057462 2.083800 26 C 4.693866 8.700620 12.364523 6.454505 7.742426 27 C 4.962487 8.054192 10.995988 4.859259 6.820639 28 C 6.064791 9.972743 13.458235 7.381083 8.792310 29 C 6.276921 9.412156 12.207093 6.029300 7.989506 30 C 6.749111 10.296838 13.390815 7.201985 8.906619 31 C 8.172087 11.684917 14.643001 8.430259 10.160603 32 H 2.789245 2.394175 6.058284 3.295624 4.033730 33 H 3.239393 3.871458 7.397465 2.523898 2.072549 34 H 3.183850 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978221 6.914432 2.507558 5.179716 36 H 4.821293 3.967514 5.428288 3.088419 5.112161 37 H 3.909533 4.672827 7.043261 3.829355 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937044 2.573825 2.602957 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749504 5.410787 42 H 5.647603 2.985721 5.846985 4.863294 2.123937 43 H 2.442976 6.797385 11.061094 6.059868 6.584576 44 H 7.926604 5.987981 6.569429 4.656257 3.121360 45 H 4.423412 8.665482 12.603998 6.932134 7.926167 46 H 4.890311 7.443435 10.076179 3.965982 6.212971 47 H 6.762499 10.822983 14.448037 8.406520 9.669278 48 H 7.097244 9.893117 12.322238 6.207982 8.342735 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588683 10.913591 13.000299 0.000000 10 C 3.204402 2.955727 4.401676 10.338442 0.000000 11 C 2.479284 4.452843 5.824579 10.008105 1.553577 12 C 3.573782 2.420059 3.593955 10.422416 1.543450 13 C 4.635003 3.282232 4.147049 11.755471 1.526407 14 C 2.980253 5.376714 6.881276 10.009898 2.539114 15 C 1.294938 4.924035 6.454821 8.844519 2.525885 16 C 5.503999 4.074000 4.243762 12.872230 2.558087 17 C 5.433459 3.601766 4.519709 12.109171 2.540345 18 C 1.375662 6.061307 7.812490 6.845122 4.388415 19 C 6.825728 4.960786 4.704370 14.155468 3.846244 20 C 6.768289 4.568901 4.955900 13.453465 3.829488 21 C 6.079091 2.197296 1.320752 12.471260 3.520474 22 C 2.309125 6.451309 7.900418 7.753214 4.739066 23 C 7.344575 5.142722 5.022159 14.393500 4.310439 24 C 2.447950 6.832038 8.743945 5.378830 5.503002 25 C 6.506028 1.320352 1.352013 12.062913 4.057659 26 C 3.733926 7.965312 9.784223 4.820109 6.772925 27 C 2.819334 6.733091 8.828033 4.820966 5.587061 28 C 4.864439 8.861785 10.769306 3.501764 7.875891 29 C 4.200724 7.768312 9.905337 3.502154 6.878362 30 C 5.055084 8.777200 10.828803 2.586320 7.925824 31 C 6.447672 9.929319 12.006401 1.159471 9.245208 32 H 3.318538 4.917752 5.905713 10.904194 2.133013 33 H 3.012061 2.714609 4.196467 9.453223 2.150165 34 H 3.972559 3.295220 3.911232 11.024337 2.194048 35 H 2.725793 5.315890 7.083621 9.203214 2.808861 36 H 4.012505 5.451398 6.766104 10.956117 2.750178 37 H 3.220048 6.383768 7.831214 10.051706 3.485351 38 H 3.786856 2.023476 4.124482 9.705930 1.926969 39 H 5.190628 3.551321 4.893904 11.390035 2.707253 40 H 7.567627 5.763469 5.185403 15.006618 4.704597 41 H 7.498334 5.177001 5.595962 13.842423 4.699245 42 H 6.382266 3.221592 2.148243 13.029409 3.914999 43 H 3.348409 7.280486 8.624421 7.723953 5.746919 44 H 7.236594 2.096538 2.144005 12.309925 4.891406 45 H 4.094353 8.308981 9.962438 5.620155 7.047044 46 H 2.437114 6.042933 8.196189 5.637911 4.827651 47 H 5.827901 9.779901 11.618987 3.482954 8.843864 48 H 4.827375 7.962430 10.164584 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483206 17 C 3.537178 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396518 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853582 5.815362 20 C 4.711233 4.804662 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431657 5.994500 5.375217 22 C 3.902108 4.471726 6.136364 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158039 6.496368 24 C 4.918914 5.538032 6.991660 5.288680 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640091 8.275353 6.579044 4.716044 27 C 5.191282 5.842352 7.011911 5.292849 4.107537 28 C 7.333626 7.783411 9.376167 7.637264 5.959760 29 C 6.549448 7.112657 8.277420 6.556573 5.489251 30 C 7.510470 7.994357 9.381568 7.631565 6.287114 31 C 8.882117 9.323325 10.679009 8.929402 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012354 35 H 2.152612 4.158873 3.519306 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217452 2.426806 2.678849 3.754484 3.735694 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039806 3.415750 5.645330 6.465172 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943877 2.859311 3.756700 6.230367 5.514564 43 H 4.933716 5.328006 7.129711 5.814390 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776638 8.535253 6.906682 4.843736 46 H 4.536222 5.281600 6.177566 4.507746 3.699362 47 H 8.271501 8.665072 10.352898 8.619760 6.853692 48 H 7.009063 7.573962 8.532536 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408844 4.183400 6.832180 4.136890 4.805314 22 C 6.630141 7.218193 1.368531 7.983888 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713644 1.466523 9.229006 9.082045 25 C 4.524885 4.138692 7.343683 5.119429 4.769647 26 C 9.089192 9.062413 2.503048 10.450091 10.429768 27 C 8.086093 7.495273 2.473957 9.374118 8.860139 28 C 10.280443 10.050629 3.768628 11.631394 11.428047 29 C 9.401580 8.657393 3.750135 10.671021 10.009272 30 C 10.425309 9.874086 4.258832 11.736602 11.242194 31 C 11.767860 11.088266 5.685660 13.063116 12.444241 32 H 2.762137 3.828112 4.305725 3.979552 4.794001 33 H 4.117597 4.453681 3.625855 5.440117 5.704315 34 H 2.948121 4.201325 4.645758 4.234731 5.203377 35 H 4.561420 3.783857 4.042499 5.577355 4.943073 36 H 3.386629 2.934395 5.317673 4.161622 3.785817 37 H 4.563280 4.567144 4.301567 5.516595 5.516056 38 H 3.950531 2.846108 4.892412 4.996621 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636193 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350059 4.695228 7.061140 4.014590 5.210187 43 H 7.542375 8.249842 2.210084 8.887734 9.511551 44 H 5.392711 4.652202 8.082073 5.858652 5.164942 45 H 9.207318 9.450301 2.733278 10.574904 10.795519 46 H 7.330125 6.545236 2.659114 8.569877 7.894907 47 H 11.206163 11.074277 4.641329 12.567719 12.451901 48 H 9.742652 8.743320 4.614765 10.953834 10.057210 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761725 8.799866 0.000000 24 C 7.889523 2.532270 9.736539 0.000000 25 C 2.086654 7.655503 5.204228 8.115844 0.000000 26 C 8.910474 3.019374 11.032942 1.398951 9.210019 27 C 8.126302 3.764532 9.687882 1.398626 8.015493 28 C 9.991263 4.399000 12.128454 2.417414 10.087870 29 C 9.296287 4.943702 10.913590 2.418030 9.005922 30 C 10.170436 5.203059 12.078937 2.792512 9.998643 31 C 11.424614 6.606479 13.343501 4.219359 11.110403 32 H 4.767749 4.222083 4.827326 5.677455 5.908663 33 H 3.239187 3.779417 6.088763 4.654251 3.879716 34 H 2.642706 4.402562 5.188256 5.930571 4.126456 35 H 6.314923 4.844168 5.705687 4.822750 6.493037 36 H 5.973248 5.788578 4.299581 6.342463 6.424442 37 H 6.864151 4.693258 5.910816 5.330203 7.510000 38 H 3.744630 5.589144 5.043354 5.593854 3.222444 39 H 4.669763 7.182494 3.363347 7.317098 4.217480 40 H 4.587825 8.500852 2.156269 9.957271 5.816611 41 H 5.637112 9.353544 2.136792 9.739867 5.278683 42 H 1.077124 6.819327 4.894606 8.231703 3.143079 43 H 7.507766 1.076271 9.767090 2.938355 8.439183 44 H 3.127449 8.503142 5.729778 8.726139 1.077030 45 H 9.005038 2.721331 11.277824 2.156389 9.523241 46 H 7.544294 4.025674 8.785909 2.139168 7.330810 47 H 10.825778 5.057555 13.115262 3.397043 10.980287 48 H 9.665414 5.881906 11.063416 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700716 4.999873 6.808035 6.231143 7.041214 34 H 6.923239 6.443553 8.159227 7.755409 8.531043 35 H 6.172956 4.573600 7.098126 5.754561 6.922979 36 H 7.650973 6.267269 8.691238 7.496007 8.627378 37 H 6.514708 5.462693 7.588437 6.702694 7.674091 38 H 6.891056 5.291602 7.754825 6.369184 7.531034 39 H 8.694439 6.920955 9.574779 7.990967 9.265919 40 H 11.121566 10.208017 12.351335 11.532248 12.544071 41 H 11.112941 9.385128 12.036471 10.454497 11.740937 42 H 9.187498 8.623264 10.347465 9.848549 10.652781 43 H 2.910399 4.307466 4.243384 5.305602 5.282746 44 H 9.823169 8.485906 10.599486 9.368219 10.394103 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358960 3.320347 0.000000 34 H 9.900627 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241237 4.684683 0.000000 36 H 9.896334 2.503581 4.718173 4.514446 1.770872 37 H 8.971573 2.478921 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542105 3.481319 3.451791 39 H 10.411920 4.275018 4.487696 4.651914 3.447647 40 H 13.897057 4.515766 6.118435 4.701825 6.460992 41 H 12.878479 5.762695 6.552192 6.205032 5.489072 42 H 11.953117 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595136 5.162657 5.902281 44 H 11.418301 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835337 5.862813 6.895544 6.658317 46 H 4.585395 5.543559 4.556074 5.982339 3.686145 47 H 2.667186 8.938090 7.672409 8.974680 8.124943 48 H 2.667297 8.013399 6.747040 8.315320 5.951573 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791240 0.000000 39 H 3.055466 4.604983 2.384970 0.000000 40 H 4.984561 6.186022 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709916 2.494029 4.285751 42 H 6.207914 6.989131 4.556784 5.337878 4.230131 43 H 6.830527 5.666497 6.564173 8.234035 9.338812 44 H 7.101549 8.264566 3.739656 4.574153 6.584474 45 H 7.985988 6.764681 7.383918 9.193938 11.159255 46 H 5.410241 4.809980 4.430569 5.916681 9.453746 47 H 9.686104 8.518091 8.764768 10.624360 13.251036 48 H 7.716466 7.080943 6.490654 7.973153 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465849 0.000000 44 H 5.474068 4.155702 9.290445 0.000000 45 H 11.551906 9.162495 2.247666 10.213676 0.000000 46 H 8.373039 8.100903 4.775002 7.773795 4.281633 47 H 13.082132 11.137079 4.691922 11.499581 2.448973 48 H 10.396472 10.303210 6.323592 9.415000 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650724028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252529153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2652 3. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003253 -0.000002071 2 9 0.000000394 -0.000003470 -0.000000905 3 9 0.000000163 -0.000000140 -0.000000603 4 8 -0.000000270 0.000001389 0.000000593 5 7 -0.000000571 -0.000001786 0.000003013 6 7 0.000000360 0.000000230 -0.000001415 7 7 -0.000001033 -0.000000407 0.000003832 8 7 -0.000001230 -0.000002455 0.000004949 9 7 -0.000000375 0.000005097 0.000000474 10 6 0.000000066 -0.000000351 0.000000033 11 6 0.000000451 -0.000000629 -0.000001891 12 6 -0.000000200 -0.000001841 0.000001369 13 6 0.000000073 -0.000000258 -0.000000170 14 6 0.000000675 0.000001004 -0.000003150 15 6 0.000000433 -0.000001111 -0.000001711 16 6 0.000000240 -0.000001844 -0.000000520 17 6 -0.000000076 0.000001355 0.000000119 18 6 0.000000348 -0.000000575 -0.000001338 19 6 0.000000305 -0.000001845 -0.000000754 20 6 -0.000000098 0.000001426 -0.000000046 21 6 -0.000000591 -0.000002920 0.000003751 22 6 0.000000543 -0.000002550 -0.000001651 23 6 0.000000093 -0.000000185 -0.000000481 24 6 0.000000186 0.000000593 -0.000000985 25 6 -0.000001003 -0.000000379 0.000005488 26 6 0.000000228 -0.000000073 -0.000001012 27 6 -0.000000008 0.000002433 -0.000000516 28 6 0.000000111 0.000001075 -0.000000678 29 6 -0.000000150 0.000003621 -0.000000129 30 6 -0.000000089 0.000002936 -0.000000204 31 6 -0.000000400 0.000004084 0.000000235 32 1 0.000000674 -0.000001877 -0.000002438 33 1 -0.000000293 -0.000001657 0.000001685 34 1 0.000000006 -0.000003252 0.000000756 35 1 0.000000484 0.000002237 -0.000002637 36 1 0.000000681 0.000001327 -0.000003265 37 1 0.000001001 0.000000729 -0.000004506 38 1 -0.000000539 0.000001462 0.000001904 39 1 -0.000000242 0.000002604 0.000000429 40 1 0.000000435 -0.000003101 -0.000001091 41 1 -0.000000196 0.000002705 0.000000172 42 1 -0.000000468 -0.000004343 0.000003092 43 1 0.000000595 -0.000003412 -0.000001688 44 1 -0.000001486 0.000000376 0.000006273 45 1 0.000000399 -0.000001529 -0.000001323 46 1 -0.000000057 0.000002977 -0.000000494 47 1 0.000000112 0.000000524 -0.000000672 48 1 -0.000000337 0.000005058 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000024 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -6.46D-11 DEPred=-2.53D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.41548700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 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0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 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0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 -0.00000 -0.00000 -3.13869 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06198 0.00000 0.00000 -0.00001 -0.00001 -3.06199 D90 0.07938 -0.00000 0.00000 -0.00001 -0.00001 0.07937 D91 0.08233 -0.00000 0.00000 -0.00001 -0.00001 0.08232 D92 -3.05950 -0.00000 0.00000 -0.00001 -0.00001 -3.05950 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.124770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568442 2.601299 2 9 0 -3.556838 -0.948635 1.732520 3 9 0 -6.924166 -0.956239 -1.508444 4 8 0 -0.782462 0.317872 -1.213057 5 7 0 -2.185522 1.986130 0.811775 6 7 0 1.563812 -1.043257 0.235930 7 7 0 -1.977172 2.728117 -0.296792 8 7 0 -3.799996 3.456466 0.806327 9 7 0 8.661257 0.770456 -1.745189 10 6 0 -1.503147 -0.183673 -0.114876 11 6 0 -0.863788 -1.545501 0.272738 12 6 0 -1.377444 0.813517 1.056469 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473134 -0.935633 15 6 0 0.492091 -1.363906 0.888205 16 6 0 -3.929419 -0.769893 0.444905 17 6 0 -3.407400 -0.218015 -1.795944 18 6 0 2.656647 -0.934452 1.064373 19 6 0 -5.260751 -0.965008 0.137140 20 6 0 -4.734530 -0.403546 -2.158107 21 6 0 -3.281069 2.423668 1.445411 22 6 0 2.397083 -1.182585 2.384954 23 6 0 -5.637959 -0.774186 -1.180004 24 6 0 3.953443 -0.572926 0.482732 25 6 0 -2.970383 3.596939 -0.251950 26 6 0 5.120805 -0.537390 1.252841 27 6 0 4.031238 -0.254654 -0.876976 28 6 0 6.331906 -0.191540 0.686074 29 6 0 5.237737 0.091855 -1.455186 30 6 0 6.396816 0.125692 -0.674845 31 6 0 7.646049 0.481581 -1.265316 32 1 0 -1.518434 -1.986324 1.025282 33 1 0 -0.334419 1.113628 1.139833 34 1 0 -1.701175 0.378218 1.996737 35 1 0 -0.098826 -2.050043 -1.675084 36 1 0 -1.754762 -2.608258 -1.388277 37 1 0 -0.394638 -3.447275 -0.632351 38 1 0 -1.022495 1.255024 -1.303292 39 1 0 -2.679148 0.066384 -2.540512 40 1 0 -5.972092 -1.251219 0.896120 41 1 0 -5.068062 -0.265303 -3.175533 42 1 0 -3.649197 1.970910 2.350778 43 1 0 3.071655 -1.160822 3.223308 44 1 0 -3.091769 4.355838 -1.006490 45 1 0 5.088272 -0.786911 2.303826 46 1 0 3.129395 -0.282519 -1.469868 47 1 0 7.228769 -0.167805 1.287732 48 1 0 5.289341 0.337072 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521005 4.240003 6.279422 0.000000 5 N 4.941975 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075262 4.854512 7 N 5.853846 4.486865 6.286122 2.841858 1.350139 8 N 7.008936 4.507979 5.881375 4.799395 2.183677 9 N 9.329282 12.819187 15.682567 9.469520 11.210197 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822972 14 C 3.954012 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289311 16 C 5.209067 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249321 9.920274 4.310740 5.660406 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585651 21 C 5.786123 3.395719 5.781106 4.212466 1.339089 22 C 1.710648 5.994128 10.104230 5.030563 5.789293 23 C 7.460995 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622824 11.064994 5.108622 6.659123 25 C 6.973052 4.994425 6.159757 4.057463 2.083800 26 C 4.693866 8.700614 12.364523 6.454508 7.742422 27 C 4.962487 8.054190 10.995992 4.859264 6.820637 28 C 6.064791 9.972738 13.458236 7.381086 8.792305 29 C 6.276921 9.412154 12.207097 6.029304 7.989503 30 C 6.749111 10.296835 13.390818 7.201988 8.906615 31 C 8.172087 11.684914 14.643005 8.430262 10.160598 32 H 2.789243 2.394175 6.058282 3.295624 4.033730 33 H 3.239400 3.871458 7.397465 2.523899 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914437 2.507558 5.179716 36 H 4.821292 3.967518 5.428291 3.088416 5.112160 37 H 3.909529 4.672829 7.043261 3.829355 5.900394 38 H 5.132300 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328691 3.894473 40 H 6.937039 2.573825 2.602957 5.817468 4.982535 41 H 8.298028 5.180707 2.588764 4.749503 5.410787 42 H 5.647603 2.985719 5.846984 4.863294 2.123937 43 H 2.442976 6.797381 11.061092 6.059875 6.584580 44 H 7.926609 5.987979 6.569428 4.656258 3.121360 45 H 4.423412 8.665476 12.603997 6.932137 7.926162 46 H 4.890312 7.443435 10.076184 3.965986 6.212971 47 H 6.762499 10.822977 14.448037 8.406523 9.669272 48 H 7.097244 9.893116 12.322244 6.207986 8.342733 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588682 10.913590 13.000296 0.000000 10 C 3.204401 2.955726 4.401675 10.338442 0.000000 11 C 2.479284 4.452842 5.824578 10.008105 1.553577 12 C 3.573777 2.420059 3.593955 10.422411 1.543450 13 C 4.635002 3.282230 4.147047 11.755472 1.526406 14 C 2.980255 5.376712 6.881275 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073998 4.243758 12.872230 2.558087 17 C 5.433460 3.601764 4.519708 12.109175 2.540344 18 C 1.375662 6.061309 7.812489 6.845122 4.388415 19 C 6.825727 4.960783 4.704365 14.155469 3.846244 20 C 6.768291 4.568898 4.955897 13.453471 3.829487 21 C 6.079087 2.197296 1.320752 12.471254 3.520474 22 C 2.309125 6.451315 7.900421 7.753214 4.739068 23 C 7.344575 5.142719 5.022155 14.393503 4.310439 24 C 2.447950 6.832038 8.743942 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062911 4.057659 26 C 3.733926 7.965311 9.784219 4.820108 6.772924 27 C 2.819334 6.733092 8.828032 4.820966 5.587061 28 C 4.864440 8.861783 10.769301 3.501764 7.875890 29 C 4.200724 7.768312 9.905335 3.502154 6.878362 30 C 5.055084 8.777199 10.828799 2.586319 7.925824 31 C 6.447672 9.929318 12.006398 1.159471 9.245207 32 H 3.318538 4.917751 5.905711 10.904194 2.133013 33 H 3.012056 2.714609 4.196467 9.453217 2.150165 34 H 3.972553 3.295220 3.911232 11.024330 2.194048 35 H 2.725794 5.315890 7.083622 9.203215 2.808861 36 H 4.012507 5.451395 6.766103 10.956119 2.750177 37 H 3.220053 6.383767 7.831213 10.051711 3.485350 38 H 3.786857 2.023476 4.124481 9.705933 1.926969 39 H 5.190631 3.551320 4.893903 11.390041 2.707253 40 H 7.567625 5.763466 5.185399 15.006618 4.704598 41 H 7.498337 5.176999 5.595960 13.842430 4.699245 42 H 6.382261 3.221592 2.148243 13.029401 3.914998 43 H 3.348409 7.280495 8.624426 7.723953 5.746921 44 H 7.236593 2.096538 2.144005 12.309925 4.891406 45 H 4.094353 8.308979 9.962432 5.620155 7.047043 46 H 2.437113 6.042935 8.196190 5.637911 4.827652 47 H 5.827901 9.779899 11.618982 3.482953 8.843863 48 H 4.827374 7.962431 10.164584 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375215 22 C 3.902108 4.471728 6.136365 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538028 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147539 6.640086 8.275353 6.579046 4.716044 27 C 5.191282 5.842349 7.011913 5.292851 4.107537 28 C 7.333626 7.783406 9.376167 7.637266 5.959760 29 C 6.549448 7.112653 8.277422 6.556575 5.489251 30 C 7.510471 7.994352 9.381569 7.631567 6.287114 31 C 8.882117 9.323320 10.679010 8.929404 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586179 5.717898 3.413973 5.322749 6.973966 42 H 4.943875 2.859311 3.756699 6.230366 5.514561 43 H 4.933716 5.328009 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334651 6.776632 8.535252 6.906685 4.843736 46 H 4.536223 5.281598 6.177568 4.507746 3.699362 47 H 8.271501 8.665066 10.352898 8.619763 6.853692 48 H 7.009063 7.573958 8.532538 6.864857 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408842 4.183400 6.832177 4.136888 4.805313 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713646 1.466523 9.229006 9.082048 25 C 4.524884 4.138692 7.343683 5.119427 4.769647 26 C 9.089190 9.062415 2.503048 10.450089 10.429770 27 C 8.086094 7.495278 2.473957 9.374119 8.860144 28 C 10.280441 10.050632 3.768628 11.631393 11.428050 29 C 9.401581 8.657398 3.750135 10.671023 10.009278 30 C 10.425308 9.874090 4.258832 11.736602 11.242198 31 C 11.767859 11.088270 5.685660 13.063116 12.444246 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625852 5.440117 5.704315 34 H 2.948121 4.201324 4.645753 4.234730 5.203377 35 H 4.561424 3.783860 4.042499 5.577359 4.943078 36 H 3.386632 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950530 2.846106 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350056 4.695228 7.061135 4.014588 5.210186 43 H 7.542373 8.249844 2.210084 8.887731 9.511552 44 H 5.392710 4.652202 8.082075 5.858650 5.164941 45 H 9.207314 9.450302 2.733278 10.574901 10.795520 46 H 7.330127 6.545241 2.659115 8.569879 7.894913 47 H 11.206160 11.074279 4.641329 12.567717 12.451903 48 H 9.742653 8.743326 4.614765 10.953836 10.057217 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761724 8.799865 0.000000 24 C 7.889519 2.532270 9.736540 0.000000 25 C 2.086654 7.655508 5.204227 8.115843 0.000000 26 C 8.910468 3.019374 11.032942 1.398951 9.210016 27 C 8.126299 3.764533 9.687885 1.398626 8.015493 28 C 9.991257 4.399000 12.128455 2.417414 10.087866 29 C 9.296283 4.943702 10.913594 2.418030 9.005922 30 C 10.170430 5.203059 12.078940 2.792512 9.998641 31 C 11.424608 6.606479 13.343504 4.219359 11.110401 32 H 4.767748 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779421 6.088763 4.654247 3.879716 34 H 2.642705 4.402560 5.188255 5.930564 4.126456 35 H 6.314923 4.844167 5.705692 4.822751 6.493039 36 H 5.973248 5.788577 4.299584 6.342465 6.424441 37 H 6.864150 4.693256 5.910816 5.330206 7.510001 38 H 3.744631 5.589152 5.043353 5.593858 3.222445 39 H 4.669763 7.182497 3.363347 7.317103 4.217482 40 H 4.587823 8.500848 2.156269 9.957270 5.816610 41 H 5.637112 9.353546 2.136792 9.739871 5.278684 42 H 1.077124 6.819326 4.894605 8.231697 3.143079 43 H 7.507769 1.076271 9.767089 2.938355 8.439190 44 H 3.127448 8.503148 5.729776 8.726140 1.077030 45 H 9.005030 2.721330 11.277822 2.156389 9.523237 46 H 7.544293 4.025675 8.785913 2.139168 7.330813 47 H 10.825770 5.057555 13.115263 3.397043 10.980283 48 H 9.665412 5.881906 11.063422 3.397907 9.161382 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491155 8.366734 33 H 5.700710 4.999868 6.808029 6.231138 7.041208 34 H 6.923231 6.443548 8.159219 7.755403 8.531036 35 H 6.172957 4.573601 7.098128 5.754563 6.922981 36 H 7.650975 6.267270 8.691241 7.496008 8.627380 37 H 6.514713 5.462696 7.588442 6.702697 7.674095 38 H 6.891059 5.291606 7.754828 6.369187 7.531037 39 H 8.694443 6.920961 9.574784 7.990973 9.265924 40 H 11.121563 10.208018 12.351332 11.532249 12.544070 41 H 11.112945 9.385134 12.036475 10.454505 11.740943 42 H 9.187489 8.623260 10.347456 9.848544 10.652774 43 H 2.910399 4.307466 4.243383 5.305603 5.282746 44 H 9.823168 8.485909 10.599485 9.368220 10.394103 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358953 3.320349 0.000000 34 H 9.900620 2.562845 1.772888 0.000000 35 H 8.158438 3.051447 4.241236 4.684682 0.000000 36 H 9.896336 2.503582 4.718173 4.514447 1.770872 37 H 8.971577 2.478920 4.893475 4.822192 1.768347 38 H 8.703064 4.021760 2.542106 3.481320 3.451791 39 H 10.411926 4.275016 4.487696 4.651914 3.447651 40 H 13.897056 4.515764 6.118435 4.701824 6.460996 41 H 12.878486 5.762692 6.552192 6.205032 5.489076 42 H 11.953109 4.685807 3.631676 2.541024 6.706770 43 H 6.615914 5.155743 4.595142 5.162657 5.902280 44 H 11.418301 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835337 5.862807 6.895536 6.658319 46 H 4.585395 5.543560 4.556071 5.982335 3.686145 47 H 2.667186 8.938090 7.672402 8.974671 8.124945 48 H 2.667297 8.013399 6.747035 8.315315 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604983 2.384969 0.000000 40 H 4.984566 6.186023 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207914 6.989130 4.556784 5.337878 4.230128 43 H 6.830526 5.666494 6.564182 8.234039 9.338808 44 H 7.101548 8.264566 3.739656 4.574154 6.584471 45 H 7.985990 6.764686 7.383920 9.193941 11.159250 46 H 5.410242 4.809982 4.430574 5.916687 9.453748 47 H 9.686106 8.518096 8.764771 10.624364 13.251033 48 H 7.716467 7.080946 6.490658 7.973160 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392407 7.465849 0.000000 44 H 5.474068 4.155702 9.290453 0.000000 45 H 11.551908 9.162485 2.247665 10.213674 0.000000 46 H 8.373046 8.100901 4.775003 7.773799 4.281633 47 H 13.082136 11.137069 4.691922 11.499578 2.448973 48 H 10.396481 10.303206 6.323592 9.415003 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651407884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253212998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003347 -0.000002059 2 9 0.000000384 -0.000003458 -0.000000949 3 9 0.000000170 -0.000000138 -0.000000614 4 8 -0.000000181 0.000001388 0.000000665 5 7 -0.000000650 -0.000001771 0.000002875 6 7 0.000000343 0.000000140 -0.000001400 7 7 -0.000000777 0.000000029 0.000004285 8 7 -0.000000886 -0.000002003 0.000005411 9 7 -0.000000434 0.000005093 0.000000492 10 6 -0.000000007 -0.000000316 0.000000003 11 6 0.000000489 -0.000000634 -0.000001901 12 6 -0.000000213 -0.000001862 0.000001340 13 6 0.000000025 -0.000000309 -0.000000157 14 6 0.000000683 0.000001025 -0.000003156 15 6 0.000000404 -0.000001026 -0.000001726 16 6 0.000000305 -0.000001875 -0.000000500 17 6 -0.000000096 0.000001367 0.000000100 18 6 0.000000451 -0.000000627 -0.000001376 19 6 0.000000297 -0.000001848 -0.000000746 20 6 -0.000000073 0.000001433 -0.000000060 21 6 -0.000000734 -0.000003204 0.000003645 22 6 0.000000505 -0.000002411 -0.000001689 23 6 0.000000047 -0.000000189 -0.000000487 24 6 0.000000178 0.000000574 -0.000000980 25 6 -0.000001341 -0.000000973 0.000004817 26 6 0.000000132 -0.000000102 -0.000001018 27 6 -0.000000034 0.000002433 -0.000000442 28 6 0.000000077 0.000001020 -0.000000494 29 6 -0.000000315 0.000003608 -0.000000214 30 6 -0.000000176 0.000002920 -0.000000207 31 6 -0.000000096 0.000004158 0.000000113 32 1 0.000000688 -0.000001861 -0.000002445 33 1 -0.000000300 -0.000001657 0.000001677 34 1 0.000000006 -0.000003254 0.000000784 35 1 0.000000484 0.000002229 -0.000002639 36 1 0.000000684 0.000001325 -0.000003260 37 1 0.000001004 0.000000731 -0.000004509 38 1 -0.000000524 0.000001429 0.000001926 39 1 -0.000000263 0.000002591 0.000000438 40 1 0.000000425 -0.000003103 -0.000001085 41 1 -0.000000200 0.000002704 0.000000176 42 1 -0.000000472 -0.000004330 0.000003092 43 1 0.000000589 -0.000003390 -0.000001670 44 1 -0.000001490 0.000000423 0.000006290 45 1 0.000000416 -0.000001516 -0.000001340 46 1 -0.000000031 0.000002984 -0.000000499 47 1 0.000000157 0.000000530 -0.000000656 48 1 -0.000000319 0.000005071 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000037 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= 5.64D-11 DEPred=-2.12D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.01983581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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-0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.351430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568429 2.601304 2 9 0 -3.556842 -0.948640 1.732517 3 9 0 -6.924161 -0.956245 -1.508457 4 8 0 -0.782459 0.317876 -1.213049 5 7 0 -2.185527 1.986130 0.811780 6 7 0 1.563813 -1.043257 0.235931 7 7 0 -1.977174 2.728120 -0.296785 8 7 0 -3.800000 3.456468 0.806330 9 7 0 8.661257 0.770446 -1.745199 10 6 0 -1.503147 -0.183671 -0.114872 11 6 0 -0.863787 -1.545499 0.272742 12 6 0 -1.377450 0.813518 1.056475 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773880 -2.473131 -0.935629 15 6 0 0.492092 -1.363902 0.888209 16 6 0 -3.929421 -0.769897 0.444901 17 6 0 -3.407396 -0.218013 -1.795945 18 6 0 2.656648 -0.934448 1.064374 19 6 0 -5.260751 -0.965014 0.137132 20 6 0 -4.734524 -0.403547 -2.158112 21 6 0 -3.281077 2.423668 1.445413 22 6 0 2.397084 -1.182573 2.384956 23 6 0 -5.637956 -0.774190 -1.180013 24 6 0 3.953444 -0.572926 0.482730 25 6 0 -2.970387 3.596938 -0.251947 26 6 0 5.120807 -0.537396 1.252837 27 6 0 4.031237 -0.254652 -0.876977 28 6 0 6.331909 -0.191548 0.686068 29 6 0 5.237736 0.091855 -1.455189 30 6 0 6.396817 0.125686 -0.674851 31 6 0 7.646050 0.481572 -1.265324 32 1 0 -1.518433 -1.986322 1.025287 33 1 0 -0.334426 1.113629 1.139844 34 1 0 -1.701184 0.378217 1.996741 35 1 0 -0.098825 -2.050039 -1.675080 36 1 0 -1.754760 -2.608258 -1.388271 37 1 0 -0.394634 -3.447271 -0.632347 38 1 0 -1.022493 1.255028 -1.303284 39 1 0 -2.679142 0.066389 -2.540511 40 1 0 -5.972093 -1.251228 0.896109 41 1 0 -5.068054 -0.265302 -3.175539 42 1 0 -3.649206 1.970910 2.350779 43 1 0 3.071656 -1.160804 3.223310 44 1 0 -3.091771 4.355838 -1.006487 45 1 0 5.088276 -0.786919 2.303822 46 1 0 3.129393 -0.282512 -1.469867 47 1 0 7.228773 -0.167818 1.287724 48 1 0 5.289338 0.337074 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.520998 4.240004 6.279423 0.000000 5 N 4.941971 3.367661 6.041169 2.975165 0.000000 6 N 2.557707 5.335713 8.665804 3.075260 4.854518 7 N 5.853839 4.486868 6.286126 2.841858 1.350139 8 N 7.008932 4.507985 5.881382 4.799396 2.183677 9 N 9.329282 12.819193 15.682562 9.469518 11.210207 10 C 3.787828 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544483 2.883052 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954015 4.145836 6.360427 2.804774 4.993115 15 C 1.743645 4.156822 7.804550 2.977943 4.289312 16 C 5.209071 1.352301 3.580336 3.719599 3.281988 17 C 6.196668 3.606410 3.604895 2.741759 3.626492 18 C 2.533757 6.249327 9.920274 4.310735 5.660410 19 C 6.519262 2.334272 2.339866 4.850145 4.315253 20 C 7.350514 4.101348 2.349901 4.127035 4.585652 21 C 5.786120 3.395724 5.781110 4.212467 1.339089 22 C 1.710648 5.994134 10.104232 5.030555 5.789291 23 C 7.460999 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622830 11.064992 5.108618 6.659130 25 C 6.973046 4.994428 6.159758 4.057462 2.083800 26 C 4.693866 8.700622 12.364523 6.454505 7.742431 27 C 4.962487 8.054193 10.995988 4.859259 6.820642 28 C 6.064791 9.972745 13.458235 7.381083 8.792315 29 C 6.276921 9.412158 12.207092 6.029300 7.989510 30 C 6.749111 10.296841 13.390815 7.201985 8.906624 31 C 8.172087 11.684920 14.643000 8.430260 10.160608 32 H 2.789245 2.394174 6.058285 3.295624 4.033730 33 H 3.239391 3.871458 7.397465 2.523899 2.072549 34 H 3.183851 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978220 6.914431 2.507559 5.179716 36 H 4.821294 3.967512 5.428286 3.088419 5.112161 37 H 3.909534 4.672826 7.043259 3.829355 5.900394 38 H 5.132292 4.527159 6.305672 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328692 3.894472 40 H 6.937045 2.573825 2.602957 5.817469 4.982538 41 H 8.298029 5.180707 2.588764 4.749504 5.410787 42 H 5.647603 2.985725 5.846988 4.863295 2.123937 43 H 2.442976 6.797387 11.061095 6.059867 6.584576 44 H 7.926603 5.987982 6.569431 4.656257 3.121360 45 H 4.423412 8.665484 12.603999 6.932134 7.926172 46 H 4.890311 7.443436 10.076177 3.965981 6.212973 47 H 6.762499 10.822986 14.448037 8.406521 9.669284 48 H 7.097244 9.893118 12.322236 6.207983 8.342738 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913597 13.000305 0.000000 10 C 3.204403 2.955727 4.401677 10.338444 0.000000 11 C 2.479283 4.452843 5.824580 10.008104 1.553577 12 C 3.573784 2.420059 3.593955 10.422421 1.543450 13 C 4.635003 3.282233 4.147051 11.755472 1.526407 14 C 2.980252 5.376714 6.881277 10.009895 2.539114 15 C 1.294938 4.924035 6.454822 8.844519 2.525885 16 C 5.504000 4.074001 4.243765 12.872232 2.558087 17 C 5.433459 3.601766 4.519711 12.109170 2.540345 18 C 1.375662 6.061309 7.812492 6.845122 4.388415 19 C 6.825728 4.960787 4.704373 14.155469 3.846244 20 C 6.768289 4.568901 4.955902 13.453464 3.829488 21 C 6.079094 2.197296 1.320752 12.471266 3.520475 22 C 2.309125 6.451309 7.900418 7.753214 4.739066 23 C 7.344575 5.142723 5.022162 14.393499 4.310439 24 C 2.447950 6.832040 8.743948 5.378830 5.503003 25 C 6.506029 1.320352 1.352013 12.062919 4.057659 26 C 3.733926 7.965316 9.784228 4.820109 6.772926 27 C 2.819334 6.733094 8.828035 4.820966 5.587061 28 C 4.864439 8.861790 10.769311 3.501764 7.875892 29 C 4.200724 7.768315 9.905340 3.502154 6.878363 30 C 5.055084 8.777204 10.828808 2.586320 7.925826 31 C 6.447672 9.929324 12.006407 1.159471 9.245209 32 H 3.318538 4.917751 5.905714 10.904194 2.133013 33 H 3.012064 2.714609 4.196466 9.453230 2.150165 34 H 3.972562 3.295220 3.911232 11.024343 2.194048 35 H 2.725792 5.315891 7.083623 9.203211 2.808861 36 H 4.012504 5.451398 6.766105 10.956114 2.750178 37 H 3.220047 6.383768 7.831215 10.051703 3.485350 38 H 3.786857 2.023476 4.124482 9.705933 1.926969 39 H 5.190628 3.551321 4.893904 11.390034 2.707253 40 H 7.567627 5.763470 5.185407 15.006619 4.704598 41 H 7.498334 5.177001 5.595964 13.842421 4.699246 42 H 6.382269 3.221592 2.148243 13.029415 3.915000 43 H 3.348408 7.280486 8.624422 7.723953 5.746918 44 H 7.236595 2.096538 2.144005 12.309931 4.891406 45 H 4.094352 8.308985 9.962443 5.620155 7.047046 46 H 2.437114 6.042934 8.196190 5.637911 4.827651 47 H 5.827901 9.779907 11.618994 3.482954 8.843866 48 H 4.827375 7.962433 10.164587 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842435 4.483206 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396521 5.859854 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853581 5.815362 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792988 2.523421 3.431658 5.994501 5.375218 22 C 3.902108 4.471727 6.136364 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158038 6.496368 24 C 4.918914 5.538036 6.991661 5.288678 3.573656 25 C 5.581911 3.463647 3.998929 6.491364 6.156188 26 C 6.147539 6.640096 8.275354 6.579042 4.716044 27 C 5.191282 5.842355 7.011911 5.292848 4.107537 28 C 7.333626 7.783416 9.376168 7.637261 5.959760 29 C 6.549448 7.112660 8.277420 6.556571 5.489251 30 C 7.510470 7.994362 9.381568 7.631562 6.287114 31 C 8.882116 9.323330 10.679010 8.929400 7.695621 32 H 1.090509 2.803560 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167201 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519306 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217452 2.426807 2.678849 3.754484 3.735693 39 H 3.715924 3.897553 2.124791 3.557363 4.884524 40 H 5.154607 5.039806 3.415750 5.645329 6.465172 41 H 5.586180 5.717898 3.413973 5.322747 6.973965 42 H 4.943878 2.859311 3.756702 6.230368 5.514565 43 H 4.933716 5.328007 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010661 45 H 6.334650 6.776642 8.535254 6.906680 4.843736 46 H 4.536222 5.281602 6.177565 4.507745 3.699362 47 H 8.271501 8.665077 10.352900 8.619758 6.853692 48 H 7.009063 7.573965 8.532535 6.864854 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742947 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408846 4.183401 6.832182 4.136893 4.805315 22 C 6.630142 7.218192 1.368531 7.983889 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713643 1.466522 9.229007 9.082045 25 C 4.524886 4.138691 7.343684 5.119430 4.769646 26 C 9.089194 9.062413 2.503048 10.450092 10.429768 27 C 8.086094 7.495272 2.473957 9.374118 8.860138 28 C 10.280444 10.050629 3.768628 11.631395 11.428047 29 C 9.401581 8.657392 3.750135 10.671021 10.009271 30 C 10.425310 9.874086 4.258832 11.736602 11.242193 31 C 11.767861 11.088266 5.685660 13.063116 12.444240 32 H 2.762137 3.828113 4.305725 3.979552 4.794002 33 H 4.117597 4.453681 3.625857 5.440117 5.704315 34 H 2.948120 4.201324 4.645762 4.234730 5.203376 35 H 4.561419 3.783856 4.042498 5.577353 4.943072 36 H 3.386627 2.934395 5.317672 4.161620 3.785816 37 H 4.563279 4.567144 4.301566 5.516593 5.516056 38 H 3.950531 2.846107 4.892412 4.996621 4.154609 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859062 8.636194 1.078875 3.402706 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350062 4.695230 7.061143 4.014594 5.210188 43 H 7.542376 8.249842 2.210084 8.887735 9.511551 44 H 5.392712 4.652202 8.082074 5.858653 5.164942 45 H 9.207320 9.450301 2.733278 10.574906 10.795520 46 H 7.330125 6.545235 2.659114 8.569876 7.894905 47 H 11.206165 11.074278 4.641329 12.567721 12.451901 48 H 9.742652 8.743318 4.614765 10.953833 10.057208 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761727 8.799867 0.000000 24 C 7.889527 2.532270 9.736539 0.000000 25 C 2.086654 7.655504 5.204229 8.115847 0.000000 26 C 8.910479 3.019374 11.032943 1.398951 9.210023 27 C 8.126305 3.764532 9.687881 1.398626 8.015495 28 C 9.991269 4.399000 12.128454 2.417414 10.087875 29 C 9.296291 4.943702 10.913589 2.418030 9.005926 30 C 10.170441 5.203059 12.078937 2.792512 9.998648 31 C 11.424619 6.606479 13.343501 4.219359 11.110409 32 H 4.767749 4.222083 4.827327 5.677455 5.908663 33 H 3.239186 3.779417 6.088763 4.654256 3.879717 34 H 2.642705 4.402565 5.188255 5.930576 4.126456 35 H 6.314924 4.844167 5.705686 4.822748 6.493037 36 H 5.973248 5.788578 4.299580 6.342462 6.424441 37 H 6.864151 4.693258 5.910814 5.330201 7.510000 38 H 3.744630 5.589144 5.043354 5.593856 3.222444 39 H 4.669763 7.182493 3.363347 7.317097 4.217479 40 H 4.587828 8.500854 2.156269 9.957273 5.816613 41 H 5.637114 9.353544 2.136792 9.739866 5.278683 42 H 1.077124 6.819329 4.894609 8.231707 3.143080 43 H 7.507767 1.076271 9.767091 2.938355 8.439183 44 H 3.127449 8.503142 5.729779 8.726142 1.077030 45 H 9.005043 2.721331 11.277825 2.156389 9.523246 46 H 7.544296 4.025674 8.785908 2.139168 7.330811 47 H 10.825784 5.057555 13.115263 3.397043 10.980294 48 H 9.665417 5.881906 11.063415 3.397907 9.161384 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700721 4.999877 6.808041 6.231148 7.041220 34 H 6.923244 6.443558 8.159233 7.755414 8.531049 35 H 6.172953 4.573598 7.098123 5.754559 6.922976 36 H 7.650971 6.267268 8.691236 7.496005 8.627376 37 H 6.514706 5.462691 7.588434 6.702692 7.674088 38 H 6.891058 5.291603 7.754827 6.369185 7.531036 39 H 8.694438 6.920954 9.574779 7.990966 9.265918 40 H 11.121567 10.208017 12.351337 11.532248 12.544072 41 H 11.112940 9.385126 12.036470 10.454495 11.740936 42 H 9.187503 8.623268 10.347471 9.848553 10.652787 43 H 2.910399 4.307466 4.243384 5.305602 5.282746 44 H 9.823173 8.485909 10.599491 9.368222 10.394108 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358966 3.320346 0.000000 34 H 9.900633 2.562844 1.772888 0.000000 35 H 8.158434 3.051447 4.241239 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514445 1.770872 37 H 8.971570 2.478921 4.893475 4.822193 1.768347 38 H 8.703064 4.021760 2.542107 3.481320 3.451792 39 H 10.411919 4.275019 4.487697 4.651913 3.447648 40 H 13.897058 4.515766 6.118436 4.701824 6.460990 41 H 12.878477 5.762696 6.552192 6.205031 5.489071 42 H 11.953123 4.685809 3.631675 2.541024 6.706771 43 H 6.615914 5.155745 4.595135 5.162660 5.902281 44 H 11.418307 6.842989 4.766719 5.174416 7.102113 45 H 4.570567 6.835337 5.862817 6.895550 6.658315 46 H 4.585395 5.543559 4.556078 5.982342 3.686144 47 H 2.667186 8.938089 7.672415 8.974686 8.124940 48 H 2.667297 8.013399 6.747045 8.315324 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791240 0.000000 39 H 3.055466 4.604984 2.384969 0.000000 40 H 4.984559 6.186020 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207915 6.989132 4.556785 5.337878 4.230135 43 H 6.830527 5.666497 6.564172 8.234034 9.338814 44 H 7.101549 8.264566 3.739655 4.574152 6.584476 45 H 7.985986 6.764678 7.383919 9.193937 11.159257 46 H 5.410240 4.809980 4.430569 5.916679 9.453746 47 H 9.686101 8.518088 8.764771 10.624360 13.251038 48 H 7.716464 7.080941 6.490656 7.973151 11.870869 41 42 43 44 45 41 H 0.000000 42 H 6.128129 0.000000 43 H 10.392405 7.465851 0.000000 44 H 5.474068 4.155702 9.290445 0.000000 45 H 11.551906 9.162501 2.247667 10.213681 0.000000 46 H 8.373037 8.100905 4.775002 7.773796 4.281633 47 H 13.082132 11.137086 4.691923 11.499587 2.448973 48 H 10.396470 10.303213 6.323591 9.415003 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649137455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250942608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2603. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2433 670. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003221 -0.000002040 2 9 0.000000419 -0.000003489 -0.000000782 3 9 0.000000139 -0.000000141 -0.000000606 4 8 -0.000000287 0.000001402 0.000000584 5 7 -0.000000487 -0.000001830 0.000003154 6 7 0.000000272 0.000000203 -0.000001403 7 7 -0.000001160 -0.000000606 0.000003565 8 7 -0.000001303 -0.000002712 0.000004711 9 7 -0.000000405 0.000005089 0.000000503 10 6 0.000000055 -0.000000325 -0.000000023 11 6 0.000000465 -0.000000644 -0.000001887 12 6 -0.000000190 -0.000001880 0.000001352 13 6 0.000000071 -0.000000242 -0.000000175 14 6 0.000000664 0.000001004 -0.000003160 15 6 0.000000585 -0.000001105 -0.000001785 16 6 0.000000163 -0.000001816 -0.000000696 17 6 -0.000000130 0.000001338 0.000000114 18 6 0.000000181 -0.000000577 -0.000001284 19 6 0.000000279 -0.000001837 -0.000000790 20 6 -0.000000075 0.000001420 0.000000006 21 6 -0.000000600 -0.000002687 0.000003740 22 6 0.000000575 -0.000002598 -0.000001623 23 6 0.000000210 -0.000000169 -0.000000440 24 6 0.000000197 0.000000598 -0.000000907 25 6 -0.000000921 -0.000000044 0.000005852 26 6 0.000000384 -0.000000076 -0.000000975 27 6 0.000000000 0.000002484 -0.000000658 28 6 0.000000086 0.000001117 -0.000000782 29 6 0.000000008 0.000003625 -0.000000095 30 6 -0.000000074 0.000002931 -0.000000188 31 6 -0.000000488 0.000004070 0.000000254 32 1 0.000000659 -0.000001890 -0.000002422 33 1 -0.000000276 -0.000001646 0.000001664 34 1 0.000000009 -0.000003247 0.000000790 35 1 0.000000483 0.000002245 -0.000002629 36 1 0.000000674 0.000001324 -0.000003265 37 1 0.000001004 0.000000727 -0.000004501 38 1 -0.000000531 0.000001447 0.000001914 39 1 -0.000000240 0.000002595 0.000000439 40 1 0.000000443 -0.000003094 -0.000001090 41 1 -0.000000196 0.000002702 0.000000180 42 1 -0.000000458 -0.000004354 0.000003108 43 1 0.000000588 -0.000003422 -0.000001694 44 1 -0.000001478 0.000000328 0.000006282 45 1 0.000000381 -0.000001525 -0.000001333 46 1 -0.000000095 0.000002955 -0.000000500 47 1 0.000000082 0.000000532 -0.000000679 48 1 -0.000000353 0.000005041 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000053 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= -3.05D-11 DEPred=-4.35D-12 R= 7.00D+00 Trust test= 7.00D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.56680336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00000 0.00000 -1.01235 D11 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000019 0.000004 NO Predicted change in Energy=-1.204884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568460 2.601292 2 9 0 -3.556834 -0.948629 1.732523 3 9 0 -6.924172 -0.956228 -1.508430 4 8 0 -0.782463 0.317864 -1.213066 5 7 0 -2.185511 1.986127 0.811771 6 7 0 1.563810 -1.043261 0.235926 7 7 0 -1.977167 2.728112 -0.296799 8 7 0 -3.799979 3.456471 0.806331 9 7 0 8.661252 0.770479 -1.745177 10 6 0 -1.503146 -0.183678 -0.114882 11 6 0 -0.863790 -1.545508 0.272731 12 6 0 -1.377436 0.813513 1.056462 13 6 0 -2.968399 -0.395093 -0.486709 14 6 0 -0.773885 -2.473140 -0.935641 15 6 0 0.492089 -1.363915 0.888199 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407405 -0.218018 -1.795944 18 6 0 2.656644 -0.934459 1.064371 19 6 0 -5.260753 -0.964999 0.137148 20 6 0 -4.734537 -0.403545 -2.158102 21 6 0 -3.281052 2.423672 1.445414 22 6 0 2.397080 -1.182601 2.384950 23 6 0 -5.637965 -0.774179 -1.179995 24 6 0 3.953440 -0.572926 0.482732 25 6 0 -2.970372 3.596939 -0.251950 26 6 0 5.120798 -0.537374 1.252847 27 6 0 4.031239 -0.254665 -0.876977 28 6 0 6.331899 -0.191518 0.686083 29 6 0 5.237738 0.091850 -1.455185 30 6 0 6.396813 0.125702 -0.674838 31 6 0 7.646045 0.481598 -1.265306 32 1 0 -1.518438 -1.986329 1.025275 33 1 0 -0.334410 1.113621 1.139822 34 1 0 -1.701164 0.378215 1.996731 35 1 0 -0.098827 -2.050051 -1.675090 36 1 0 -1.754765 -2.608260 -1.388286 37 1 0 -0.394646 -3.447282 -0.632359 38 1 0 -1.022496 1.255017 -1.303302 39 1 0 -2.679154 0.066377 -2.540515 40 1 0 -5.972092 -1.251205 0.896131 41 1 0 -5.068072 -0.265303 -3.175527 42 1 0 -3.649175 1.970917 2.350784 43 1 0 3.071651 -1.160842 3.223304 44 1 0 -3.091761 4.355837 -1.006491 45 1 0 5.088262 -0.786885 2.303835 46 1 0 3.129399 -0.282542 -1.469874 47 1 0 7.228758 -0.167770 1.287745 48 1 0 5.289345 0.337058 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722099 4.673628 0.000000 4 O 4.521010 4.240003 6.279422 0.000000 5 N 4.941978 3.367655 6.041167 2.975165 0.000000 6 N 2.557707 5.335705 8.665806 3.075263 4.854503 7 N 5.853852 4.486860 6.286117 2.841857 1.350139 8 N 7.008937 4.507976 5.881378 4.799397 2.183677 9 N 9.329282 12.819179 15.682571 9.469518 11.210177 10 C 3.787833 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384610 3.809194 12 C 3.544490 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145845 6.360436 2.804771 4.993115 15 C 1.743645 4.156817 7.804549 2.977950 4.289309 16 C 5.209064 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249315 9.920274 4.310742 5.660397 19 C 6.519254 2.334272 2.339866 4.850144 4.315249 20 C 7.350511 4.101348 2.349901 4.127034 4.585652 21 C 5.786122 3.395718 5.781111 4.212469 1.339089 22 C 1.710648 5.994121 10.104227 5.030568 5.789289 23 C 7.460992 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622817 11.064995 5.108622 6.659110 25 C 6.973056 4.994423 6.159757 4.057465 2.083800 26 C 4.693866 8.700604 12.364522 6.454506 7.742400 27 C 4.962488 8.054187 10.995997 4.859267 6.820631 28 C 6.064791 9.972727 13.458235 7.381083 8.792281 29 C 6.276922 9.412150 12.207103 6.029306 7.989493 30 C 6.749111 10.296827 13.390821 7.201987 8.906597 31 C 8.172087 11.684906 14.643008 8.430261 10.160579 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239407 3.871457 7.397465 2.523898 2.072549 34 H 3.183849 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978229 6.914446 2.507558 5.179716 36 H 4.821290 3.967527 5.428298 3.088410 5.112161 37 H 3.909526 4.672833 7.043265 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328691 3.894476 40 H 6.937034 2.573825 2.602957 5.817468 4.982533 41 H 8.298026 5.180707 2.588764 4.749503 5.410789 42 H 5.647599 2.985720 5.846992 4.863296 2.123937 43 H 2.442976 6.797373 11.061088 6.059881 6.584578 44 H 7.926614 5.987975 6.569426 4.656259 3.121360 45 H 4.423412 8.665462 12.603992 6.932134 7.926136 46 H 4.890312 7.443435 10.076192 3.965994 6.212973 47 H 6.762499 10.822964 14.448035 8.406519 9.669245 48 H 7.097245 9.893114 12.322253 6.207989 8.342727 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588683 10.913573 13.000271 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452841 5.824579 10.008106 1.553577 12 C 3.573768 2.420059 3.593955 10.422394 1.543450 13 C 4.635002 3.282227 4.147050 11.755470 1.526407 14 C 2.980259 5.376711 6.881278 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503996 4.073993 4.243759 12.872226 2.558087 17 C 5.433461 3.601762 4.519714 12.109178 2.540344 18 C 1.375662 6.061304 7.812479 6.845122 4.388413 19 C 6.825726 4.960778 4.704366 14.155468 3.846244 20 C 6.768292 4.568896 4.955904 13.453476 3.829487 21 C 6.079077 2.197296 1.320752 12.471229 3.520476 22 C 2.309125 6.451316 7.900415 7.753214 4.739068 23 C 7.344576 5.142715 5.022159 14.393506 4.310439 24 C 2.447950 6.832029 8.743927 5.378830 5.502998 25 C 6.506020 1.320352 1.352012 12.062889 4.057660 26 C 3.733927 7.965293 9.784193 4.820108 6.772918 27 C 2.819334 6.733090 8.828025 4.820966 5.587061 28 C 4.864440 8.861764 10.769273 3.501764 7.875883 29 C 4.200724 7.768306 9.905325 3.502154 6.878361 30 C 5.055085 8.777185 10.828778 2.586319 7.925819 31 C 6.447672 9.929302 12.006374 1.159471 9.245203 32 H 3.318539 4.917750 5.905712 10.904196 2.133013 33 H 3.012044 2.714611 4.196467 9.453195 2.150165 34 H 3.972542 3.295220 3.911232 11.024311 2.194048 35 H 2.725797 5.315890 7.083626 9.203222 2.808862 36 H 4.012509 5.451392 6.766107 10.956125 2.750176 37 H 3.220059 6.383765 7.831215 10.051724 3.485350 38 H 3.786856 2.023475 4.124484 9.705926 1.926969 39 H 5.190633 3.551320 4.893910 11.390046 2.707253 40 H 7.567624 5.763460 5.185397 15.006615 4.704598 41 H 7.498339 5.176997 5.595967 13.842438 4.699245 42 H 6.382250 3.221592 2.148243 13.029374 3.915001 43 H 3.348409 7.280498 8.624421 7.723952 5.746922 44 H 7.236588 2.096538 2.144005 12.309905 4.891407 45 H 4.094354 8.308958 9.962400 5.620154 7.047036 46 H 2.437112 6.042942 8.196195 5.637911 4.827655 47 H 5.827902 9.779875 11.618947 3.482953 8.843855 48 H 4.827374 7.962430 10.164579 3.483763 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483203 17 C 3.537177 3.649801 1.392184 3.572272 4.870704 18 C 3.659718 4.396506 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815359 20 C 4.711232 4.804662 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431660 5.994504 5.375212 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049565 5.067012 2.784050 5.158046 6.496367 24 C 4.918915 5.538015 6.991659 5.288686 3.573656 25 C 5.581912 3.463647 3.998930 6.491367 6.156189 26 C 6.147540 6.640067 8.275349 6.579054 4.716045 27 C 5.191282 5.842341 7.011915 5.292853 4.107537 28 C 7.333627 7.783387 9.376162 7.637274 5.959760 29 C 6.549449 7.112643 8.277423 6.556578 5.489251 30 C 7.510472 7.994337 9.381567 7.631573 6.287114 31 C 8.882118 9.323303 10.679008 8.929411 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735699 39 H 3.715922 3.897554 2.124791 3.557361 4.884527 40 H 5.154608 5.039805 3.415750 5.645340 6.465169 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943877 2.859310 3.756705 6.230371 5.514557 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436314 4.443281 4.780871 7.211969 7.010663 45 H 6.334652 6.776611 8.535246 6.906694 4.843737 46 H 4.536223 5.281597 6.177574 4.507744 3.699362 47 H 8.271502 8.665043 10.352892 8.619772 6.853693 48 H 7.009064 7.573952 8.532542 6.864859 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408844 4.183407 6.832165 4.136891 4.805320 22 C 6.630134 7.218195 1.368531 7.983881 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713648 1.466523 9.229003 9.082050 25 C 4.524882 4.138697 7.343676 5.119426 4.769650 26 C 9.089183 9.062414 2.503048 10.450083 10.429770 27 C 8.086094 7.495283 2.473957 9.374120 8.860151 28 C 10.280434 10.050632 3.768628 11.631388 11.428051 29 C 9.401581 8.657404 3.750136 10.671025 10.009284 30 C 10.425305 9.874093 4.258832 11.736600 11.242202 31 C 11.767856 11.088273 5.685661 13.063114 12.444251 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117597 4.453681 3.625841 5.440117 5.704315 34 H 2.948121 4.201325 4.645740 4.234731 5.203378 35 H 4.561430 3.783866 4.042501 5.577367 4.943085 36 H 3.386640 2.934393 5.317675 4.161635 3.785819 37 H 4.563285 4.567144 4.301574 5.516600 5.516057 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350061 4.695236 7.061121 4.014594 5.210195 43 H 7.542368 8.249845 2.210084 8.887726 9.511551 44 H 5.392707 4.652205 8.082070 5.858646 5.164943 45 H 9.207305 9.450299 2.733279 10.574893 10.795518 46 H 7.330131 6.545250 2.659115 8.569885 7.894922 47 H 11.206152 11.074278 4.641329 12.567710 12.451903 48 H 9.742655 8.743333 4.614766 10.953841 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889502 2.532270 9.736540 0.000000 25 C 2.086654 7.655507 5.204228 8.115831 0.000000 26 C 8.910441 3.019373 11.032940 1.398951 9.209994 27 C 8.126290 3.764533 9.687890 1.398626 8.015490 28 C 9.991228 4.398999 12.128453 2.417414 10.087843 29 C 9.296271 4.943703 10.913599 2.418030 9.005915 30 C 10.170408 5.203059 12.078942 2.792512 9.998624 31 C 11.424584 6.606479 13.343507 4.219359 11.110381 32 H 4.767750 4.222081 4.827321 5.677456 5.908664 33 H 3.239186 3.779420 6.088763 4.654231 3.879716 34 H 2.642705 4.402552 5.188256 5.930549 4.126456 35 H 6.314927 4.844166 5.705700 4.822754 6.493042 36 H 5.973253 5.788578 4.299590 6.342468 6.424443 37 H 6.864152 4.693257 5.910819 5.330215 7.510002 38 H 3.744633 5.589157 5.043351 5.593856 3.222447 39 H 4.669770 7.182500 3.363347 7.317106 4.217488 40 H 4.587824 8.500843 2.156269 9.957266 5.816607 41 H 5.637120 9.353546 2.136792 9.739875 5.278689 42 H 1.077124 6.819314 4.894613 8.231678 3.143079 43 H 7.507761 1.076271 9.767086 2.938355 8.439190 44 H 3.127448 8.503149 5.729775 8.726130 1.077030 45 H 9.004998 2.721329 11.277817 2.156389 9.523210 46 H 7.544295 4.025676 8.785921 2.139168 7.330820 47 H 10.825735 5.057554 13.115259 3.397043 10.980253 48 H 9.665405 5.881907 11.063429 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700688 4.999857 6.808005 6.231124 7.041188 34 H 6.923209 6.443538 8.159197 7.755391 8.531018 35 H 6.172964 4.573602 7.098135 5.754565 6.922986 36 H 7.650981 6.267271 8.691248 7.496011 8.627386 37 H 6.514728 5.462700 7.588458 6.702704 7.674108 38 H 6.891053 5.291609 7.754820 6.369188 7.531033 39 H 8.694444 6.920968 9.574786 7.990981 9.265929 40 H 11.121556 10.208018 12.351326 11.532249 12.544067 41 H 11.112947 9.385143 12.036478 10.454514 11.740950 42 H 9.187460 8.623249 10.347425 9.848529 10.652750 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823148 8.485908 10.599463 9.368216 10.394088 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358933 3.320351 0.000000 34 H 9.900601 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718171 4.514449 1.770872 37 H 8.971590 2.478920 4.893474 4.822192 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451791 39 H 10.411931 4.275012 4.487697 4.651915 3.447654 40 H 13.897053 4.515764 6.118435 4.701825 6.461004 41 H 12.878493 5.762688 6.552192 6.205034 5.489083 42 H 11.953083 4.685810 3.631674 2.541023 6.706774 43 H 6.615914 5.155742 4.595142 5.162649 5.902278 44 H 11.418283 6.842989 4.766719 5.174416 7.102118 45 H 4.570566 6.835339 5.862782 6.895511 6.658327 46 H 4.585395 5.543559 4.556068 5.982332 3.686142 47 H 2.667186 8.938091 7.672376 8.974646 8.124954 48 H 2.667297 8.013400 6.747024 8.315306 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055457 4.604981 2.384969 0.000000 40 H 4.984577 6.186028 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207922 6.989133 4.556787 5.337885 4.230133 43 H 6.830526 5.666495 6.564189 8.234042 9.338800 44 H 7.101548 8.264568 3.739658 4.574160 6.584467 45 H 7.985999 6.764704 7.383912 9.193940 11.159240 46 H 5.410239 4.809980 4.430583 5.916698 9.453752 47 H 9.686115 8.518115 8.764761 10.624365 13.251024 48 H 7.716468 7.080950 6.490661 7.973170 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465837 0.000000 44 H 5.474071 4.155701 9.290456 0.000000 45 H 11.551908 9.162450 2.247662 10.213649 0.000000 46 H 8.373057 8.100900 4.775005 7.773809 4.281633 47 H 13.082138 11.137031 4.691920 11.499550 2.448972 48 H 10.396493 10.303197 6.323593 9.415004 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653934146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255739284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3376 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3313 2792. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003410 -0.000002050 2 9 0.000000429 -0.000003475 -0.000000851 3 9 0.000000112 -0.000000147 -0.000000635 4 8 -0.000000177 0.000001402 0.000000673 5 7 -0.000000782 -0.000001794 0.000002843 6 7 0.000000264 0.000000125 -0.000001434 7 7 -0.000000512 0.000000259 0.000004645 8 7 -0.000000663 -0.000001700 0.000005675 9 7 -0.000000360 0.000005094 0.000000462 10 6 -0.000000088 -0.000000285 0.000000047 11 6 0.000000515 -0.000000696 -0.000001893 12 6 -0.000000226 -0.000001834 0.000001331 13 6 0.000000027 -0.000000341 -0.000000177 14 6 0.000000672 0.000001063 -0.000003148 15 6 0.000000368 -0.000000941 -0.000001743 16 6 0.000000339 -0.000001825 -0.000000739 17 6 -0.000000066 0.000001367 0.000000176 18 6 0.000000491 -0.000000702 -0.000001329 19 6 0.000000261 -0.000001867 -0.000000712 20 6 -0.000000035 0.000001447 -0.000000073 21 6 -0.000000731 -0.000003411 0.000003495 22 6 0.000000449 -0.000002320 -0.000001667 23 6 0.000000101 -0.000000198 -0.000000432 24 6 0.000000188 0.000000562 -0.000000986 25 6 -0.000001694 -0.000001332 0.000004423 26 6 0.000000218 -0.000000073 -0.000000988 27 6 -0.000000016 0.000002452 -0.000000514 28 6 0.000000098 0.000001036 -0.000000643 29 6 -0.000000184 0.000003639 -0.000000150 30 6 -0.000000074 0.000002935 -0.000000240 31 6 -0.000000390 0.000004098 0.000000240 32 1 0.000000704 -0.000001857 -0.000002464 33 1 -0.000000312 -0.000001676 0.000001676 34 1 0.000000013 -0.000003222 0.000000769 35 1 0.000000479 0.000002220 -0.000002642 36 1 0.000000691 0.000001325 -0.000003258 37 1 0.000001006 0.000000722 -0.000004510 38 1 -0.000000516 0.000001406 0.000001909 39 1 -0.000000284 0.000002592 0.000000443 40 1 0.000000428 -0.000003107 -0.000001087 41 1 -0.000000212 0.000002703 0.000000167 42 1 -0.000000476 -0.000004322 0.000003079 43 1 0.000000589 -0.000003400 -0.000001674 44 1 -0.000001481 0.000000457 0.000006288 45 1 0.000000399 -0.000001536 -0.000001332 46 1 -0.000000050 0.000002993 -0.000000488 47 1 0.000000119 0.000000507 -0.000000658 48 1 -0.000000346 0.000005064 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000068 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.27D-12 DEPred=-1.20D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.30464383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 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 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.333677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568424 2.601307 2 9 0 -3.556844 -0.948642 1.732516 3 9 0 -6.924158 -0.956253 -1.508462 4 8 0 -0.782458 0.317880 -1.213046 5 7 0 -2.185532 1.986132 0.811781 6 7 0 1.563814 -1.043254 0.235934 7 7 0 -1.977175 2.728123 -0.296783 8 7 0 -3.800006 3.456468 0.806326 9 7 0 8.661258 0.770437 -1.745204 10 6 0 -1.503148 -0.183669 -0.114869 11 6 0 -0.863787 -1.545496 0.272746 12 6 0 -1.377453 0.813521 1.056478 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773878 -2.473128 -0.935625 15 6 0 0.492093 -1.363897 0.888212 16 6 0 -3.929420 -0.769899 0.444900 17 6 0 -3.407394 -0.218013 -1.795945 18 6 0 2.656650 -0.934446 1.064376 19 6 0 -5.260750 -0.965019 0.137129 20 6 0 -4.734521 -0.403549 -2.158114 21 6 0 -3.281084 2.423668 1.445410 22 6 0 2.397086 -1.182568 2.384959 23 6 0 -5.637954 -0.774195 -1.180016 24 6 0 3.953446 -0.572926 0.482730 25 6 0 -2.970393 3.596938 -0.251950 26 6 0 5.120812 -0.537407 1.252834 27 6 0 4.031236 -0.254643 -0.876975 28 6 0 6.331913 -0.191562 0.686063 29 6 0 5.237735 0.091862 -1.455188 30 6 0 6.396818 0.125682 -0.674853 31 6 0 7.646051 0.481565 -1.265328 32 1 0 -1.518432 -1.986319 1.025291 33 1 0 -0.334430 1.113634 1.139848 34 1 0 -1.701189 0.378221 1.996744 35 1 0 -0.098825 -2.050036 -1.675076 36 1 0 -1.754758 -2.608257 -1.388267 37 1 0 -0.394631 -3.447268 -0.632342 38 1 0 -1.022493 1.255031 -1.303281 39 1 0 -2.679140 0.066391 -2.540510 40 1 0 -5.972093 -1.251234 0.896106 41 1 0 -5.068050 -0.265305 -3.175541 42 1 0 -3.649216 1.970909 2.350775 43 1 0 3.071658 -1.160799 3.223312 44 1 0 -3.091775 4.355838 -1.006490 45 1 0 5.088282 -0.786938 2.303817 46 1 0 3.129390 -0.282494 -1.469863 47 1 0 7.228779 -0.167841 1.287716 48 1 0 5.289335 0.337088 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431880 0.000000 3 F 8.722110 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941973 3.367662 6.041170 2.975164 0.000000 6 N 2.557707 5.335714 8.665803 3.075259 4.854521 7 N 5.853840 4.486871 6.286130 2.841858 1.350139 8 N 7.008936 4.507987 5.881383 4.799395 2.183677 9 N 9.329282 12.819195 15.682560 9.469518 11.210215 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120853 6.344132 2.384609 3.809195 12 C 3.544485 2.883052 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954015 4.145833 6.360424 2.804775 4.993115 15 C 1.743645 4.156822 7.804550 2.977942 4.289313 16 C 5.209073 1.352301 3.580336 3.719599 3.281990 17 C 6.196669 3.606410 3.604895 2.741759 3.626491 18 C 2.533757 6.249329 9.920274 4.310735 5.660415 19 C 6.519265 2.334272 2.339866 4.850145 4.315254 20 C 7.350516 4.101348 2.349901 4.127035 4.585652 21 C 5.786124 3.395725 5.781108 4.212465 1.339089 22 C 1.710648 5.994137 10.104233 5.030555 5.789295 23 C 7.461000 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622832 11.064992 5.108618 6.659136 25 C 6.973048 4.994430 6.159759 4.057460 2.083801 26 C 4.693866 8.700627 12.364525 6.454508 7.742443 27 C 4.962487 8.054193 10.995985 4.859257 6.820643 28 C 6.064791 9.972750 13.458236 7.381086 8.792327 29 C 6.276921 9.412158 12.207089 6.029299 7.989511 30 C 6.749111 10.296843 13.390813 7.201986 8.906631 31 C 8.172086 11.684922 14.642998 8.430260 10.160616 32 H 2.789246 2.394173 6.058285 3.295624 4.033730 33 H 3.239392 3.871458 7.397465 2.523899 2.072549 34 H 3.183855 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978218 6.914426 2.507559 5.179716 36 H 4.821294 3.967508 5.428283 3.088421 5.112160 37 H 3.909533 4.672823 7.043257 3.829355 5.900394 38 H 5.132292 4.527159 6.305673 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328693 3.894472 40 H 6.937047 2.573825 2.602958 5.817469 4.982539 41 H 8.298030 5.180707 2.588764 4.749504 5.410787 42 H 5.647609 2.985725 5.846985 4.863293 2.123937 43 H 2.442976 6.797391 11.061097 6.059866 6.584581 44 H 7.926604 5.987984 6.569432 4.656256 3.121361 45 H 4.423412 8.665491 12.604002 6.932138 7.926188 46 H 4.890311 7.443433 10.076173 3.965975 6.212966 47 H 6.762500 10.822992 14.448039 8.406525 9.669300 48 H 7.097244 9.893117 12.322232 6.207979 8.342736 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024487 2.251677 0.000000 9 N 7.588682 10.913602 13.000314 0.000000 10 C 3.204404 2.955728 4.401676 10.338445 0.000000 11 C 2.479283 4.452843 5.824580 10.008103 1.553577 12 C 3.573787 2.420059 3.593955 10.422428 1.543450 13 C 4.635003 3.282235 4.147051 11.755472 1.526406 14 C 2.980251 5.376715 6.881276 10.009892 2.539114 15 C 1.294938 4.924035 6.454823 8.844519 2.525885 16 C 5.504000 4.074004 4.243766 12.872233 2.558086 17 C 5.433458 3.601768 4.519709 12.109169 2.540345 18 C 1.375662 6.061311 7.812498 6.845121 4.388417 19 C 6.825728 4.960791 4.704375 14.155469 3.846243 20 C 6.768288 4.568904 4.955901 13.453462 3.829488 21 C 6.079097 2.197296 1.320752 12.471276 3.520473 22 C 2.309125 6.451310 7.900423 7.753214 4.739067 23 C 7.344574 5.142727 5.022162 14.393498 4.310439 24 C 2.447950 6.832044 8.743955 5.378830 5.503005 25 C 6.506031 1.320352 1.352013 12.062927 4.057657 26 C 3.733925 7.965325 9.784242 4.820108 6.772930 27 C 2.819334 6.733091 8.828035 4.820966 5.587061 28 C 4.864439 8.861800 10.769326 3.501764 7.875896 29 C 4.200724 7.768314 9.905341 3.502154 6.878363 30 C 5.055084 8.777209 10.828816 2.586319 7.925827 31 C 6.447671 9.929329 12.006416 1.159471 9.245211 32 H 3.318538 4.917752 5.905714 10.904193 2.133013 33 H 3.012068 2.714608 4.196466 9.453238 2.150165 34 H 3.972566 3.295220 3.911232 11.024350 2.194048 35 H 2.725791 5.315891 7.083621 9.203207 2.808861 36 H 4.012503 5.451400 6.766104 10.956111 2.750178 37 H 3.220045 6.383768 7.831214 10.051697 3.485350 38 H 3.786856 2.023476 4.124481 9.705935 1.926969 39 H 5.190627 3.551322 4.893902 11.390031 2.707253 40 H 7.567627 5.763474 5.185410 15.006619 4.704597 41 H 7.498332 5.177004 5.595962 13.842418 4.699245 42 H 6.382273 3.221592 2.148243 13.029426 3.914998 43 H 3.348409 7.280487 8.624428 7.723953 5.746920 44 H 7.236596 2.096539 2.144005 12.309938 4.891405 45 H 4.094352 8.308999 9.962462 5.620155 7.047051 46 H 2.437114 6.042924 8.196182 5.637911 4.827647 47 H 5.827901 9.779920 11.619013 3.482953 8.843870 48 H 4.827375 7.962428 10.164583 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842432 4.483206 17 C 3.537178 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396525 5.859855 4.258646 2.213768 19 C 4.437188 4.369028 2.443129 4.853578 5.815362 20 C 4.711233 4.804661 2.431639 4.632962 6.125346 21 C 4.792987 2.523421 3.431657 5.994499 5.375219 22 C 3.902108 4.471731 6.136366 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158035 6.496367 24 C 4.918914 5.538041 6.991661 5.288676 3.573656 25 C 5.581910 3.463647 3.998928 6.491363 6.156188 26 C 6.147538 6.640106 8.275357 6.579038 4.716044 27 C 5.191281 5.842356 7.011910 5.292848 4.107537 28 C 7.333625 7.783426 9.376170 7.637257 5.959759 29 C 6.549447 7.112663 8.277419 6.556570 5.489251 30 C 7.510470 7.994368 9.381569 7.631559 6.287113 31 C 8.882115 9.323336 10.679010 8.929396 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893331 4.193910 3.012358 35 H 2.152612 4.158874 3.519303 1.086965 2.718532 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217452 2.426806 2.678850 3.754485 3.735692 39 H 3.715924 3.897552 2.124791 3.557363 4.884524 40 H 5.154606 5.039806 3.415750 5.645325 6.465172 41 H 5.586180 5.717898 3.413973 5.322746 6.973965 42 H 4.943877 2.859311 3.756700 6.230366 5.514568 43 H 4.933716 5.328011 7.129713 5.814389 3.485412 44 H 6.436312 4.443281 4.780872 7.211966 7.010661 45 H 6.334649 6.776655 8.535259 6.906674 4.843736 46 H 4.536222 5.281598 6.177561 4.507748 3.699362 47 H 8.271500 8.665089 10.352903 8.619752 6.853692 48 H 7.009062 7.573965 8.532532 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617186 6.742947 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408846 4.183398 6.832188 4.136892 4.805312 22 C 6.630144 7.218193 1.368531 7.983891 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885417 7.713643 1.466523 9.229008 9.082044 25 C 4.524886 4.138689 7.343688 5.119431 4.769645 26 C 9.089197 9.062414 2.503048 10.450095 10.429769 27 C 8.086092 7.495269 2.473957 9.374116 8.860135 28 C 10.280447 10.050630 3.768628 11.631398 11.428047 29 C 9.401580 8.657389 3.750135 10.671020 10.009267 30 C 10.425311 9.874085 4.258832 11.736603 11.242191 31 C 11.767862 11.088264 5.685660 13.063116 12.444238 32 H 2.762137 3.828114 4.305725 3.979552 4.794003 33 H 4.117597 4.453681 3.625863 5.440117 5.704315 34 H 2.948120 4.201324 4.645768 4.234730 5.203375 35 H 4.561416 3.783854 4.042497 5.577350 4.943069 36 H 3.386623 2.934394 5.317671 4.161616 3.785814 37 H 4.563277 4.567143 4.301562 5.516590 5.516054 38 H 3.950532 2.846108 4.892413 4.996622 4.154610 39 H 3.342941 1.079637 6.516711 3.859828 2.142817 40 H 2.146574 3.859062 8.636195 1.078875 3.402706 41 H 3.828667 2.159468 8.837173 3.391242 1.079588 42 H 3.350060 4.695226 7.061150 4.014591 5.210184 43 H 7.542379 8.249843 2.210084 8.887738 9.511552 44 H 5.392714 4.652201 8.082077 5.858655 5.164941 45 H 9.207325 9.450304 2.733278 10.574910 10.795522 46 H 7.330121 6.545229 2.659114 8.569872 7.894900 47 H 11.206169 11.074279 4.641329 12.567724 12.451902 48 H 9.742649 8.743314 4.614765 10.953830 10.057203 21 22 23 24 25 21 C 0.000000 22 C 6.791856 0.000000 23 C 4.761725 8.799868 0.000000 24 C 7.889534 2.532270 9.736538 0.000000 25 C 2.086654 7.655507 5.204229 8.115852 0.000000 26 C 8.910494 3.019374 11.032944 1.398951 9.210036 27 C 8.126306 3.764532 9.687879 1.398626 8.015493 28 C 9.991284 4.399000 12.128455 2.417414 10.087888 29 C 9.296293 4.943702 10.913587 2.418030 9.005925 30 C 10.170450 5.203059 12.078936 2.792511 9.998655 31 C 11.424629 6.606479 13.343500 4.219359 11.110416 32 H 4.767749 4.222083 4.827327 5.677455 5.908662 33 H 3.239187 3.779421 6.088763 4.654263 3.879717 34 H 2.642706 4.402571 5.188255 5.930582 4.126456 35 H 6.314922 4.844167 5.705682 4.822746 6.493035 36 H 5.973246 5.788577 4.299576 6.342460 6.424440 37 H 6.864150 4.693256 5.910812 5.330197 7.509999 38 H 3.744629 5.589143 5.043355 5.593857 3.222442 39 H 4.669760 7.182493 3.363347 7.317096 4.217475 40 H 4.587828 8.500856 2.156269 9.957274 5.816615 41 H 5.637110 9.353544 2.136792 9.739865 5.278681 42 H 1.077124 6.819337 4.894606 8.231716 3.143079 43 H 7.507774 1.076271 9.767093 2.938355 8.439187 44 H 3.127449 8.503144 5.729780 8.726146 1.077030 45 H 9.005063 2.721332 11.277828 2.156388 9.523264 46 H 7.544290 4.025674 8.785903 2.139168 7.330801 47 H 10.825803 5.057556 13.115265 3.397043 10.980311 48 H 9.665415 5.881906 11.063411 3.397907 9.161379 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116872 8.060033 7.491155 8.366732 33 H 5.700733 4.999879 6.808053 6.231152 7.041228 34 H 6.923255 6.443560 8.159244 7.755417 8.531056 35 H 6.172949 4.573598 7.098119 5.754559 6.922974 36 H 7.650967 6.267268 8.691232 7.496004 8.627374 37 H 6.514697 5.462691 7.588426 6.702690 7.674083 38 H 6.891063 5.291600 7.754832 6.369183 7.531038 39 H 8.694439 6.920950 9.574779 7.990962 9.265916 40 H 11.121571 10.208016 12.351339 11.532247 12.544073 41 H 11.112940 9.385123 12.036469 10.454491 11.740933 42 H 9.187519 8.623270 10.347487 9.848557 10.652797 43 H 2.910401 4.307466 4.243385 5.305602 5.282747 44 H 9.823185 8.485905 10.599504 9.368220 10.394114 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358974 3.320345 0.000000 34 H 9.900640 2.562844 1.772888 0.000000 35 H 8.158431 3.051447 4.241240 4.684684 0.000000 36 H 9.896329 2.503581 4.718174 4.514445 1.770872 37 H 8.971564 2.478921 4.893476 4.822193 1.768347 38 H 8.703065 4.021760 2.542106 3.481319 3.451792 39 H 10.411917 4.275020 4.487697 4.651913 3.447646 40 H 13.897058 4.515765 6.118436 4.701824 6.460986 41 H 12.878474 5.762697 6.552192 6.205031 5.489068 42 H 11.953133 4.685808 3.631676 2.541024 6.706769 43 H 6.615914 5.155745 4.595139 5.162666 5.902280 44 H 11.418314 6.842989 4.766719 5.174416 7.102111 45 H 4.570566 6.835336 5.862832 6.895564 6.658309 46 H 4.585395 5.543560 4.556074 5.982340 3.686148 47 H 2.667186 8.938088 7.672429 8.974699 8.124935 48 H 2.667297 8.013399 6.747045 8.315325 5.951572 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791240 0.000000 39 H 3.055468 4.604984 2.384970 0.000000 40 H 4.984554 6.186017 5.968015 4.938623 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207911 6.989131 4.556783 5.337875 4.230133 43 H 6.830526 5.666495 6.564172 8.234034 9.338817 44 H 7.101548 8.264565 3.739654 4.574149 6.584479 45 H 7.985981 6.764667 7.383927 9.193939 11.159262 46 H 5.410243 4.809985 4.430561 5.916673 9.453743 47 H 9.686096 8.518077 8.764778 10.624360 13.251042 48 H 7.716465 7.080942 6.490651 7.973146 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392405 7.465860 0.000000 44 H 5.474066 4.155702 9.290448 0.000000 45 H 11.551907 9.162521 2.247669 10.213698 0.000000 46 H 8.373031 8.100900 4.775002 7.773785 4.281633 47 H 13.082132 11.137105 4.691924 11.499604 2.448973 48 H 10.396464 10.303213 6.323591 9.414996 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7647530500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249335666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003123 -0.000002073 2 9 0.000000362 -0.000003471 -0.000000895 3 9 0.000000167 -0.000000142 -0.000000596 4 8 -0.000000284 0.000001403 0.000000594 5 7 -0.000000338 -0.000001679 0.000003119 6 7 0.000000366 0.000000215 -0.000001357 7 7 -0.000001527 -0.000000966 0.000003129 8 7 -0.000001706 -0.000003102 0.000004358 9 7 -0.000000447 0.000005094 0.000000513 10 6 0.000000118 -0.000000361 -0.000000063 11 6 0.000000432 -0.000000556 -0.000001856 12 6 -0.000000180 -0.000001884 0.000001364 13 6 0.000000058 -0.000000211 -0.000000150 14 6 0.000000684 0.000000951 -0.000003184 15 6 0.000000599 -0.000001238 -0.000001765 16 6 0.000000161 -0.000001865 -0.000000439 17 6 -0.000000128 0.000001344 0.000000062 18 6 0.000000191 -0.000000472 -0.000001349 19 6 0.000000331 -0.000001832 -0.000000758 20 6 -0.000000131 0.000001409 -0.000000017 21 6 -0.000000520 -0.000002538 0.000003999 22 6 0.000000643 -0.000002708 -0.000001657 23 6 0.000000154 -0.000000147 -0.000000540 24 6 0.000000186 0.000000621 -0.000000902 25 6 -0.000000333 0.000000418 0.000006355 26 6 0.000000290 -0.000000112 -0.000000989 27 6 -0.000000027 0.000002466 -0.000000601 28 6 0.000000054 0.000001093 -0.000000654 29 6 -0.000000117 0.000003588 -0.000000122 30 6 -0.000000124 0.000002933 -0.000000202 31 6 -0.000000262 0.000004112 0.000000168 32 1 0.000000651 -0.000001889 -0.000002411 33 1 -0.000000280 -0.000001630 0.000001669 34 1 0.000000008 -0.000003294 0.000000796 35 1 0.000000488 0.000002250 -0.000002626 36 1 0.000000672 0.000001326 -0.000003260 37 1 0.000001000 0.000000737 -0.000004503 38 1 -0.000000542 0.000001470 0.000001928 39 1 -0.000000223 0.000002599 0.000000427 40 1 0.000000434 -0.000003095 -0.000001087 41 1 -0.000000189 0.000002704 0.000000192 42 1 -0.000000471 -0.000004355 0.000003130 43 1 0.000000599 -0.000003408 -0.000001692 44 1 -0.000001495 0.000000302 0.000006272 45 1 0.000000389 -0.000001509 -0.000001341 46 1 -0.000000079 0.000002951 -0.000000496 47 1 0.000000124 0.000000547 -0.000000664 48 1 -0.000000342 0.000005052 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000774 RMS 0.000000092 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= 3.18D-12 DEPred=-2.33D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.56537153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.50911. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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0.00000 -0.00000 0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 -0.00000 0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.577116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568429 2.601305 2 9 0 -3.556842 -0.948638 1.732518 3 9 0 -6.924161 -0.956244 -1.508456 4 8 0 -0.782459 0.317875 -1.213050 5 7 0 -2.185527 1.986130 0.811778 6 7 0 1.563813 -1.043258 0.235932 7 7 0 -1.977174 2.728118 -0.296787 8 7 0 -3.800001 3.456466 0.806326 9 7 0 8.661256 0.770448 -1.745198 10 6 0 -1.503147 -0.183672 -0.114872 11 6 0 -0.863787 -1.545499 0.272743 12 6 0 -1.377449 0.813518 1.056474 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773880 -2.473133 -0.935627 15 6 0 0.492092 -1.363902 0.888209 16 6 0 -3.929420 -0.769895 0.444902 17 6 0 -3.407396 -0.218015 -1.795945 18 6 0 2.656648 -0.934449 1.064375 19 6 0 -5.260751 -0.965013 0.137133 20 6 0 -4.734524 -0.403547 -2.158112 21 6 0 -3.281077 2.423668 1.445412 22 6 0 2.397084 -1.182574 2.384957 23 6 0 -5.637956 -0.774190 -1.180013 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970387 3.596939 -0.251948 26 6 0 5.120809 -0.537401 1.252836 27 6 0 4.031236 -0.254647 -0.876975 28 6 0 6.331910 -0.191553 0.686067 29 6 0 5.237735 0.091861 -1.455188 30 6 0 6.396816 0.125687 -0.674850 31 6 0 7.646049 0.481574 -1.265324 32 1 0 -1.518433 -1.986322 1.025288 33 1 0 -0.334425 1.113630 1.139842 34 1 0 -1.701182 0.378219 1.996741 35 1 0 -0.098826 -2.050041 -1.675079 36 1 0 -1.754761 -2.608260 -1.388269 37 1 0 -0.394634 -3.447272 -0.632345 38 1 0 -1.022493 1.255027 -1.303286 39 1 0 -2.679142 0.066386 -2.540511 40 1 0 -5.972093 -1.251225 0.896111 41 1 0 -5.068054 -0.265303 -3.175539 42 1 0 -3.649206 1.970909 2.350777 43 1 0 3.071656 -1.160804 3.223311 44 1 0 -3.091771 4.355838 -1.006489 45 1 0 5.088278 -0.786929 2.303820 46 1 0 3.129391 -0.282503 -1.469865 47 1 0 7.228775 -0.167826 1.287722 48 1 0 5.289336 0.337084 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.520999 4.240004 6.279423 0.000000 5 N 4.941971 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335713 8.665804 3.075260 4.854518 7 N 5.853840 4.486866 6.286123 2.841858 1.350139 8 N 7.008932 4.507981 5.881378 4.799396 2.183677 9 N 9.329282 12.819192 15.682561 9.469517 11.210205 10 C 3.787828 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544483 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145836 6.360427 2.804775 4.993115 15 C 1.743645 4.156822 7.804550 2.977943 4.289312 16 C 5.209071 1.352301 3.580336 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249327 9.920274 4.310736 5.660410 19 C 6.519262 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127034 4.585651 21 C 5.786120 3.395721 5.781107 4.212466 1.339089 22 C 1.710648 5.994134 10.104232 5.030557 5.789292 23 C 7.460998 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622830 11.064992 5.108618 6.659130 25 C 6.973046 4.994427 6.159758 4.057463 2.083800 26 C 4.693867 8.700623 12.364524 6.454507 7.742433 27 C 4.962487 8.054192 10.995987 4.859258 6.820638 28 C 6.064791 9.972746 13.458235 7.381084 8.792317 29 C 6.276921 9.412156 12.207091 6.029299 7.989506 30 C 6.749111 10.296840 13.390814 7.201985 8.906623 31 C 8.172086 11.684919 14.643000 8.430259 10.160606 32 H 2.789245 2.394175 6.058285 3.295625 4.033729 33 H 3.239392 3.871458 7.397465 2.523898 2.072549 34 H 3.183850 2.296483 6.430140 3.339230 2.055263 35 H 4.385296 4.978221 6.914430 2.507559 5.179716 36 H 4.821294 3.967512 5.428287 3.088420 5.112161 37 H 3.909533 4.672827 7.043260 3.829355 5.900394 38 H 5.132293 4.527159 6.305672 0.971603 2.522034 39 H 6.390075 4.478773 4.486769 2.328692 3.894473 40 H 6.937045 2.573825 2.602958 5.817469 4.982536 41 H 8.298029 5.180707 2.588764 4.749503 5.410787 42 H 5.647603 2.985721 5.846985 4.863294 2.123937 43 H 2.442976 6.797387 11.061095 6.059868 6.584577 44 H 7.926603 5.987981 6.569429 4.656258 3.121360 45 H 4.423412 8.665486 12.604000 6.932137 7.926177 46 H 4.890311 7.443433 10.076176 3.965977 6.212966 47 H 6.762500 10.822987 14.448038 8.406523 9.669287 48 H 7.097244 9.893116 12.322235 6.207980 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913595 13.000304 0.000000 10 C 3.204403 2.955726 4.401676 10.338443 0.000000 11 C 2.479283 4.452842 5.824579 10.008104 1.553577 12 C 3.573784 2.420058 3.593955 10.422419 1.543450 13 C 4.635003 3.282231 4.147049 11.755470 1.526406 14 C 2.980253 5.376713 6.881275 10.009896 2.539114 15 C 1.294938 4.924035 6.454821 8.844519 2.525885 16 C 5.504000 4.073999 4.243761 12.872231 2.558087 17 C 5.433458 3.601764 4.519708 12.109169 2.540344 18 C 1.375662 6.061310 7.812493 6.845121 4.388415 19 C 6.825728 4.960784 4.704368 14.155468 3.846244 20 C 6.768289 4.568899 4.955899 13.453464 3.829487 21 C 6.079093 2.197296 1.320752 12.471264 3.520474 22 C 2.309125 6.451310 7.900420 7.753214 4.739067 23 C 7.344575 5.142720 5.022158 14.393498 4.310439 24 C 2.447950 6.832041 8.743948 5.378830 5.503003 25 C 6.506030 1.320352 1.352013 12.062916 4.057659 26 C 3.733926 7.965319 9.784232 4.820108 6.772927 27 C 2.819334 6.733090 8.828031 4.820966 5.587059 28 C 4.864439 8.861792 10.769314 3.501764 7.875893 29 C 4.200724 7.768311 9.905336 3.502154 6.878361 30 C 5.055084 8.777203 10.828807 2.586319 7.925825 31 C 6.447671 9.929322 12.006406 1.159471 9.245208 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012064 2.714609 4.196467 9.453227 2.150165 34 H 3.972561 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315890 7.083621 9.203212 2.808861 36 H 4.012505 5.451397 6.766104 10.956115 2.750178 37 H 3.220047 6.383767 7.831213 10.051704 3.485351 38 H 3.786857 2.023476 4.124482 9.705931 1.926969 39 H 5.190628 3.551320 4.893903 11.390033 2.707253 40 H 7.567627 5.763467 5.185402 15.006618 4.704597 41 H 7.498334 5.176999 5.595961 13.842420 4.699245 42 H 6.382268 3.221592 2.148243 13.029413 3.914999 43 H 3.348409 7.280488 8.624423 7.723952 5.746919 44 H 7.236595 2.096538 2.144005 12.309929 4.891406 45 H 4.094352 8.308991 9.962450 5.620155 7.047048 46 H 2.437114 6.042926 8.196183 5.637911 4.827648 47 H 5.827901 9.779911 11.618999 3.482953 8.843866 48 H 4.827375 7.962426 10.164581 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842435 4.483207 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396520 5.859854 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853581 5.815362 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792987 2.523421 3.431657 5.994500 5.375217 22 C 3.902108 4.471727 6.136365 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158038 6.496368 24 C 4.918914 5.538035 6.991660 5.288679 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147539 6.640097 8.275355 6.579042 4.716044 27 C 5.191282 5.842352 7.011910 5.292850 4.107537 28 C 7.333626 7.783417 9.376168 7.637261 5.959760 29 C 6.549448 7.112657 8.277419 6.556573 5.489251 30 C 7.510470 7.994360 9.381568 7.631563 6.287113 31 C 8.882116 9.323327 10.679009 8.929401 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623855 34 H 2.715527 1.085537 2.893331 4.193909 3.012354 35 H 2.152612 4.158874 3.519305 1.086965 2.718533 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727416 38 H 3.217453 2.426807 2.678849 3.754485 3.735694 39 H 3.715924 3.897553 2.124791 3.557363 4.884524 40 H 5.154607 5.039806 3.415750 5.645329 6.465173 41 H 5.586180 5.717898 3.413973 5.322747 6.973965 42 H 4.943876 2.859311 3.756700 6.230366 5.514565 43 H 4.933716 5.328007 7.129712 5.814390 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010662 45 H 6.334650 6.776646 8.535256 6.906679 4.843736 46 H 4.536222 5.281596 6.177563 4.507748 3.699362 47 H 8.271501 8.665079 10.352900 8.619757 6.853692 48 H 7.009063 7.573960 8.532533 6.864857 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742947 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408844 4.183400 6.832182 4.136890 4.805314 22 C 6.630142 7.218193 1.368531 7.983890 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713643 1.466523 9.229007 9.082045 25 C 4.524885 4.138692 7.343685 5.119429 4.769647 26 C 9.089195 9.062414 2.503048 10.450092 10.429768 27 C 8.086092 7.495271 2.473957 9.374117 8.860137 28 C 10.280445 10.050630 3.768628 11.631396 11.428047 29 C 9.401580 8.657391 3.750135 10.671020 10.009270 30 C 10.425309 9.874085 4.258832 11.736602 11.242193 31 C 11.767860 11.088265 5.685660 13.063115 12.444239 32 H 2.762137 3.828113 4.305725 3.979553 4.794002 33 H 4.117597 4.453681 3.625857 5.440117 5.704314 34 H 2.948121 4.201324 4.645760 4.234731 5.203376 35 H 4.561419 3.783855 4.042499 5.577353 4.943072 36 H 3.386627 2.934395 5.317672 4.161620 3.785816 37 H 4.563280 4.567144 4.301565 5.516594 5.516056 38 H 3.950531 2.846107 4.892413 4.996620 4.154608 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859062 8.636194 1.078875 3.402706 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350058 4.695228 7.061143 4.014590 5.210187 43 H 7.542377 8.249842 2.210084 8.887736 9.511551 44 H 5.392711 4.652203 8.082075 5.858652 5.164942 45 H 9.207321 9.450302 2.733278 10.574907 10.795521 46 H 7.330123 6.545232 2.659114 8.569874 7.894903 47 H 11.206166 11.074278 4.641329 12.567721 12.451901 48 H 9.742650 8.743316 4.614765 10.953831 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761725 8.799867 0.000000 24 C 7.889526 2.532270 9.736538 0.000000 25 C 2.086654 7.655505 5.204229 8.115846 0.000000 26 C 8.910482 3.019374 11.032943 1.398951 9.210026 27 C 8.126301 3.764532 9.687880 1.398626 8.015491 28 C 9.991271 4.399000 12.128454 2.417414 10.087877 29 C 9.296287 4.943702 10.913588 2.418030 9.005921 30 C 10.170439 5.203059 12.078937 2.792512 9.998646 31 C 11.424617 6.606479 13.343500 4.219359 11.110406 32 H 4.767748 4.222083 4.827327 5.677455 5.908663 33 H 3.239186 3.779419 6.088763 4.654255 3.879716 34 H 2.642706 4.402564 5.188255 5.930574 4.126456 35 H 6.314923 4.844168 5.705685 4.822749 6.493038 36 H 5.973247 5.788578 4.299580 6.342463 6.424443 37 H 6.864150 4.693257 5.910815 5.330201 7.510001 38 H 3.744631 5.589145 5.043353 5.593856 3.222445 39 H 4.669763 7.182493 3.363347 7.317097 4.217481 40 H 4.587825 8.500854 2.156269 9.957272 5.816612 41 H 5.637112 9.353544 2.136792 9.739866 5.278684 42 H 1.077124 6.819329 4.894606 8.231706 3.143079 43 H 7.507768 1.076271 9.767091 2.938355 8.439184 44 H 3.127449 8.503143 5.729778 8.726142 1.077030 45 H 9.005048 2.721331 11.277826 2.156388 9.523252 46 H 7.544289 4.025674 8.785906 2.139168 7.330803 47 H 10.825788 5.057556 13.115264 3.397043 10.980297 48 H 9.665411 5.881906 11.063413 3.397907 9.161377 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700723 4.999873 6.808042 6.231144 7.041218 34 H 6.923244 6.443553 8.159232 7.755410 8.531046 35 H 6.172954 4.573601 7.098124 5.754562 6.922978 36 H 7.650971 6.267270 8.691236 7.496007 8.627377 37 H 6.514704 5.462694 7.588433 6.702694 7.674089 38 H 6.891060 5.291600 7.754828 6.369182 7.531035 39 H 8.694439 6.920952 9.574779 7.990964 9.265917 40 H 11.121568 10.208016 12.351337 11.532247 12.544072 41 H 11.112941 9.385126 12.036470 10.454494 11.740935 42 H 9.187505 8.623264 10.347472 9.848549 10.652785 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823176 8.485904 10.599494 9.368217 10.394106 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358964 3.320346 0.000000 34 H 9.900630 2.562844 1.772888 0.000000 35 H 8.158435 3.051447 4.241238 4.684683 0.000000 36 H 9.896333 2.503581 4.718174 4.514445 1.770872 37 H 8.971570 2.478921 4.893476 4.822193 1.768347 38 H 8.703062 4.021760 2.542106 3.481320 3.451792 39 H 10.411918 4.275018 4.487696 4.651914 3.447646 40 H 13.897057 4.515766 6.118435 4.701825 6.460990 41 H 12.878476 5.762696 6.552191 6.205032 5.489070 42 H 11.953120 4.685807 3.631676 2.541024 6.706770 43 H 6.615914 5.155745 4.595137 5.162659 5.902281 44 H 11.418305 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835336 5.862822 6.895552 6.658314 46 H 4.585395 5.543560 4.556070 5.982336 3.686148 47 H 2.667185 8.938089 7.672417 8.974687 8.124940 48 H 2.667297 8.013399 6.747038 8.315318 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791241 0.000000 39 H 3.055466 4.604984 2.384969 0.000000 40 H 4.984559 6.186021 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989131 4.556785 5.337878 4.230131 43 H 6.830527 5.666497 6.564174 8.234034 9.338814 44 H 7.101550 8.264567 3.739656 4.574154 6.584474 45 H 7.985985 6.764674 7.383923 9.193939 11.159258 46 H 5.410244 4.809985 4.430563 5.916676 9.453744 47 H 9.686101 8.518085 8.764773 10.624360 13.251039 48 H 7.716468 7.080945 6.490651 7.973149 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465851 0.000000 44 H 5.474068 4.155702 9.290446 0.000000 45 H 11.551907 9.162506 2.247668 10.213687 0.000000 46 H 8.373035 8.100898 4.775002 7.773788 4.281633 47 H 13.082132 11.137089 4.691923 11.499591 2.448973 48 H 10.396468 10.303207 6.323591 9.414996 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650549900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252355019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3578 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3419 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003353 -0.000002013 2 9 0.000000405 -0.000003468 -0.000000894 3 9 0.000000165 -0.000000141 -0.000000598 4 8 -0.000000208 0.000001356 0.000000619 5 7 -0.000000550 -0.000001882 0.000003005 6 7 0.000000359 0.000000216 -0.000001313 7 7 -0.000000824 -0.000000010 0.000003968 8 7 -0.000000846 -0.000002202 0.000005164 9 7 -0.000000563 0.000005058 0.000000554 10 6 0.000000105 -0.000000315 -0.000000051 11 6 0.000000467 -0.000000614 -0.000001884 12 6 -0.000000169 -0.000001921 0.000001354 13 6 0.000000081 -0.000000267 -0.000000138 14 6 0.000000685 0.000001002 -0.000003172 15 6 0.000000576 -0.000001006 -0.000001795 16 6 0.000000189 -0.000001875 -0.000000470 17 6 -0.000000148 0.000001355 0.000000029 18 6 0.000000257 -0.000000615 -0.000001477 19 6 0.000000285 -0.000001838 -0.000000783 20 6 -0.000000119 0.000001412 -0.000000017 21 6 -0.000000884 -0.000002934 0.000003687 22 6 0.000000586 -0.000002469 -0.000001693 23 6 0.000000143 -0.000000169 -0.000000509 24 6 0.000000205 0.000000571 -0.000000897 25 6 -0.000001390 -0.000000774 0.000005178 26 6 0.000000110 -0.000000108 -0.000001025 27 6 -0.000000079 0.000002418 -0.000000439 28 6 0.000000027 0.000000968 -0.000000322 29 6 -0.000000445 0.000003624 -0.000000306 30 6 -0.000000321 0.000002884 -0.000000121 31 6 0.000000350 0.000004277 -0.000000103 32 1 0.000000643 -0.000001882 -0.000002419 33 1 -0.000000276 -0.000001647 0.000001679 34 1 -0.000000012 -0.000003261 0.000000801 35 1 0.000000484 0.000002239 -0.000002631 36 1 0.000000672 0.000001329 -0.000003266 37 1 0.000001000 0.000000731 -0.000004502 38 1 -0.000000550 0.000001433 0.000001935 39 1 -0.000000239 0.000002599 0.000000437 40 1 0.000000434 -0.000003100 -0.000001087 41 1 -0.000000185 0.000002702 0.000000188 42 1 -0.000000454 -0.000004361 0.000003104 43 1 0.000000592 -0.000003410 -0.000001672 44 1 -0.000001467 0.000000369 0.000006297 45 1 0.000000422 -0.000001527 -0.000001366 46 1 -0.000000034 0.000002992 -0.000000494 47 1 0.000000199 0.000000525 -0.000000667 48 1 -0.000000301 0.000005092 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000056 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 8.19D-12 DEPred=-2.58D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.24350394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07521 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13731 D5 -2.88623 -0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01236 0.00000 0.00000 -0.00000 -0.00000 -1.01236 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0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.822747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568448 2.601304 2 9 0 -3.556838 -0.948625 1.732523 3 9 0 -6.924165 -0.956243 -1.508442 4 8 0 -0.782459 0.317864 -1.213059 5 7 0 -2.185516 1.986132 0.811766 6 7 0 1.563810 -1.043258 0.235935 7 7 0 -1.977164 2.728115 -0.296804 8 7 0 -3.799987 3.456473 0.806311 9 7 0 8.661247 0.770475 -1.745190 10 6 0 -1.503146 -0.183676 -0.114876 11 6 0 -0.863789 -1.545504 0.272744 12 6 0 -1.377441 0.813519 1.056465 13 6 0 -2.968396 -0.395095 -0.486708 14 6 0 -0.773884 -2.473141 -0.935623 15 6 0 0.492090 -1.363908 0.888211 16 6 0 -3.929419 -0.769889 0.444907 17 6 0 -3.407399 -0.218024 -1.795944 18 6 0 2.656646 -0.934455 1.064377 19 6 0 -5.260751 -0.965005 0.137143 20 6 0 -4.734528 -0.403556 -2.158107 21 6 0 -3.281063 2.423676 1.445400 22 6 0 2.397084 -1.182590 2.384958 23 6 0 -5.637959 -0.774189 -1.180003 24 6 0 3.953441 -0.572926 0.482734 25 6 0 -2.970376 3.596937 -0.251967 26 6 0 5.120810 -0.537426 1.252834 27 6 0 4.031226 -0.254615 -0.876965 28 6 0 6.331910 -0.191571 0.686066 29 6 0 5.237723 0.091900 -1.455176 30 6 0 6.396810 0.125701 -0.674845 31 6 0 7.646041 0.481595 -1.265317 32 1 0 -1.518437 -1.986322 1.025291 33 1 0 -0.334416 1.113628 1.139828 34 1 0 -1.701173 0.378225 1.996735 35 1 0 -0.098827 -2.050055 -1.675075 36 1 0 -1.754764 -2.608266 -1.388266 37 1 0 -0.394642 -3.447281 -0.632336 38 1 0 -1.022491 1.255015 -1.303298 39 1 0 -2.679146 0.066371 -2.540514 40 1 0 -5.972092 -1.251210 0.896124 41 1 0 -5.068060 -0.265317 -3.175534 42 1 0 -3.649192 1.970923 2.350769 43 1 0 3.071656 -1.160825 3.223311 44 1 0 -3.091760 4.355833 -1.006511 45 1 0 5.088284 -0.786981 2.303811 46 1 0 3.129377 -0.282452 -1.469849 47 1 0 7.228778 -0.167865 1.287716 48 1 0 5.289320 0.337149 -2.506072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521008 4.240003 6.279423 0.000000 5 N 4.941984 3.367657 6.041169 2.975165 0.000000 6 N 2.557707 5.335707 8.665803 3.075258 4.854507 7 N 5.853855 4.486865 6.286126 2.841858 1.350139 8 N 7.008945 4.507979 5.881380 4.799395 2.183677 9 N 9.329282 12.819181 15.682560 9.469510 11.210180 10 C 3.787835 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344131 2.384609 3.809194 12 C 3.544496 2.883050 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145840 6.360429 2.804773 4.993115 15 C 1.743645 4.156819 7.804548 2.977946 4.289311 16 C 5.209071 1.352301 3.580335 3.719599 3.281987 17 C 6.196671 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249320 9.920273 4.310738 5.660404 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585654 21 C 5.786132 3.395718 5.781109 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030564 5.789296 23 C 7.460997 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622822 11.064991 5.108617 6.659116 25 C 6.973061 4.994424 6.159758 4.057462 2.083800 26 C 4.693867 8.700618 12.364524 6.454512 7.742434 27 C 4.962486 8.054178 10.995983 4.859244 6.820604 28 C 6.064791 9.972739 13.458235 7.381087 8.792311 29 C 6.276921 9.412142 12.207087 6.029285 7.989470 30 C 6.749111 10.296830 13.390812 7.201979 8.906601 31 C 8.172087 11.684908 14.642998 8.430253 10.160582 32 H 2.789243 2.394175 6.058280 3.295624 4.033730 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183860 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978224 6.914436 2.507558 5.179716 36 H 4.821290 3.967519 5.428290 3.088415 5.112161 37 H 3.909523 4.672829 7.043259 3.829355 5.900394 38 H 5.132305 4.527157 6.305672 0.971603 2.522034 39 H 6.390080 4.478773 4.486769 2.328692 3.894475 40 H 6.937042 2.573825 2.602957 5.817469 4.982536 41 H 8.298030 5.180707 2.588764 4.749504 5.410790 42 H 5.647612 2.985718 5.846987 4.863294 2.123937 43 H 2.442976 6.797383 11.061093 6.059877 6.584585 44 H 7.926618 5.987978 6.569430 4.656257 3.121360 45 H 4.423413 8.665485 12.604001 6.932148 7.926192 46 H 4.890309 7.443417 10.076169 3.965953 6.212917 47 H 6.762500 10.822983 14.448039 8.406529 9.669290 48 H 7.097243 9.893099 12.322229 6.207959 8.342684 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588682 10.913569 13.000273 0.000000 10 C 3.204398 2.955727 4.401675 10.338434 0.000000 11 C 2.479283 4.452843 5.824578 10.008104 1.553577 12 C 3.573772 2.420059 3.593955 10.422398 1.543450 13 C 4.635000 3.282232 4.147049 11.755464 1.526407 14 C 2.980257 5.376713 6.881276 10.009903 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503996 4.073999 4.243760 12.872223 2.558087 17 C 5.433457 3.601768 4.519711 12.109167 2.540345 18 C 1.375662 6.061306 7.812486 6.845122 4.388413 19 C 6.825725 4.960785 4.704368 14.155462 3.846244 20 C 6.768288 4.568903 4.955902 13.453463 3.829488 21 C 6.079082 2.197296 1.320752 12.471236 3.520474 22 C 2.309125 6.451318 7.900424 7.753214 4.739070 23 C 7.344573 5.142723 5.022160 14.393496 4.310439 24 C 2.447949 6.832029 8.743934 5.378830 5.502998 25 C 6.506020 1.320352 1.352013 12.062888 4.057658 26 C 3.733925 7.965323 9.784233 4.820109 6.772928 27 C 2.819334 6.733054 8.827994 4.820967 5.587046 28 C 4.864438 8.861789 10.769308 3.501765 7.875891 29 C 4.200723 7.768272 9.905295 3.502155 6.878347 30 C 5.055083 8.777181 10.828782 2.586320 7.925817 31 C 6.447672 9.929298 12.006377 1.159471 9.245200 32 H 3.318539 4.917752 5.905712 10.904195 2.133013 33 H 3.012049 2.714609 4.196467 9.453203 2.150165 34 H 3.972549 3.295220 3.911232 11.024320 2.194048 35 H 2.725795 5.315891 7.083622 9.203217 2.808861 36 H 4.012507 5.451396 6.766104 10.956121 2.750177 37 H 3.220056 6.383767 7.831213 10.051719 3.485350 38 H 3.786852 2.023476 4.124481 9.705918 1.926969 39 H 5.190628 3.551324 4.893906 11.390032 2.707253 40 H 7.567623 5.763468 5.185401 15.006612 4.704597 41 H 7.498334 5.177004 5.595965 13.842422 4.699245 42 H 6.382256 3.221592 2.148243 13.029385 3.914998 43 H 3.348409 7.280498 8.624431 7.723953 5.746923 44 H 7.236586 2.096538 2.144005 12.309899 4.891406 45 H 4.094351 8.309011 9.962468 5.620156 7.047054 46 H 2.437114 6.042873 8.196130 5.637912 4.827626 47 H 5.827900 9.779917 11.619003 3.482954 8.843868 48 H 4.827375 7.962373 10.164525 3.483764 7.219880 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537177 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396513 5.859853 4.258649 2.213767 19 C 4.437188 4.369027 2.443129 4.853584 5.815360 20 C 4.711231 4.804663 2.431639 4.632964 6.125346 21 C 4.792987 2.523421 3.431657 5.994501 5.375215 22 C 3.902108 4.471731 6.136366 4.769362 2.429429 23 C 5.049563 5.067013 2.784050 5.158040 6.496366 24 C 4.918914 5.538023 6.991657 5.288682 3.573655 25 C 5.581910 3.463647 3.998928 6.491364 6.156188 26 C 6.147538 6.640096 8.275356 6.579039 4.716043 27 C 5.191281 5.842323 7.011900 5.292862 4.107536 28 C 7.333625 7.783411 9.376167 7.637260 5.959759 29 C 6.549447 7.112628 8.277409 6.556584 5.489250 30 C 7.510469 7.994342 9.381562 7.631569 6.287113 31 C 8.882116 9.323308 10.679003 8.929407 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012351 35 H 2.152612 4.158872 3.519309 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715922 3.897554 2.124791 3.557361 4.884525 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586178 5.717900 3.413973 5.322747 6.973965 42 H 4.943876 2.859311 3.756700 6.230367 5.514561 43 H 4.933716 5.328013 7.129714 5.814386 3.485412 44 H 6.436312 4.443281 4.780871 7.211967 7.010662 45 H 6.334648 6.776656 8.535260 6.906670 4.843735 46 H 4.536222 5.281555 6.177548 4.507767 3.699361 47 H 8.271500 8.665079 10.352902 8.619753 6.853691 48 H 7.009062 7.573922 8.532520 6.864873 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742948 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408843 4.183402 6.832175 4.136890 4.805316 22 C 6.630140 7.218195 1.368531 7.983887 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382115 24 C 7.885411 7.713643 1.466522 9.229003 9.082045 25 C 4.524883 4.138693 7.343681 5.119428 4.769648 26 C 9.089193 9.062417 2.503048 10.450091 10.429771 27 C 8.086082 7.495265 2.473956 9.374108 8.860133 28 C 10.280442 10.050632 3.768628 11.631393 11.428049 29 C 9.401569 8.657385 3.750135 10.671012 10.009265 30 C 10.425303 9.874083 4.258832 11.736596 11.242192 31 C 11.767853 11.088263 5.685661 13.063110 12.444239 32 H 2.762135 3.828109 4.305725 3.979549 4.793998 33 H 4.117597 4.453682 3.625850 5.440117 5.704315 34 H 2.948121 4.201326 4.645751 4.234731 5.203378 35 H 4.561424 3.783860 4.042498 5.577359 4.943077 36 H 3.386633 2.934393 5.317673 4.161626 3.785815 37 H 4.563281 4.567142 4.301569 5.516595 5.516054 38 H 3.950530 2.846108 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350057 4.695230 7.061134 4.014590 5.210188 43 H 7.542375 8.249846 2.210084 8.887733 9.511553 44 H 5.392709 4.652204 8.082072 5.858650 5.164943 45 H 9.207323 9.450309 2.733278 10.574908 10.795526 46 H 7.330109 6.545222 2.659114 8.569863 7.894896 47 H 11.206165 11.074282 4.641329 12.567720 12.451905 48 H 9.742636 8.743307 4.614765 10.953821 10.057199 21 22 23 24 25 21 C 0.000000 22 C 6.791854 0.000000 23 C 4.761726 8.799866 0.000000 24 C 7.889512 2.532270 9.736537 0.000000 25 C 2.086654 7.655512 5.204229 8.115835 0.000000 26 C 8.910481 3.019375 11.032944 1.398951 9.210030 27 C 8.126266 3.764531 9.687875 1.398626 8.015454 28 C 9.991264 4.399000 12.128454 2.417414 10.087875 29 C 9.296249 4.943701 10.913583 2.418030 9.005880 30 C 10.170416 5.203059 12.078934 2.792512 9.998623 31 C 11.424591 6.606480 13.343498 4.219360 11.110380 32 H 4.767748 4.222082 4.827323 5.677455 5.908662 33 H 3.239187 3.779425 6.088763 4.654240 3.879717 34 H 2.642706 4.402564 5.188256 5.930560 4.126456 35 H 6.314924 4.844164 5.705691 4.822751 6.493038 36 H 5.973248 5.788576 4.299583 6.342465 6.424440 37 H 6.864150 4.693253 5.910815 5.330209 7.510000 38 H 3.744630 5.589154 5.043353 5.593852 3.222444 39 H 4.669765 7.182498 3.363347 7.317099 4.217483 40 H 4.587824 8.500850 2.156269 9.957267 5.816610 41 H 5.637115 9.353546 2.136792 9.739868 5.278686 42 H 1.077124 6.819330 4.894607 8.231691 3.143079 43 H 7.507774 1.076271 9.767090 2.938355 8.439195 44 H 3.127449 8.503152 5.729778 8.726131 1.077030 45 H 9.005063 2.721332 11.277828 2.156388 9.523273 46 H 7.544240 4.025672 8.785897 2.139168 7.330749 47 H 10.825790 5.057556 13.115265 3.397044 10.980305 48 H 9.665361 5.881905 11.063406 3.397907 9.161320 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709409 2.447037 2.447020 1.426849 32 H 6.799314 6.116873 8.060034 7.491156 8.366733 33 H 5.700722 4.999837 6.808035 6.231108 7.041195 34 H 6.923240 6.443527 8.159224 7.755382 8.531028 35 H 6.172949 4.573611 7.098121 5.754572 6.922981 36 H 7.650967 6.267279 8.691235 7.496016 8.627381 37 H 6.514701 5.462717 7.588434 6.702717 7.674101 38 H 6.891067 5.291578 7.754830 6.369159 7.531025 39 H 8.694444 6.920948 9.574783 7.990959 9.265917 40 H 11.121565 10.208008 12.351333 11.532239 12.544065 41 H 11.112945 9.385123 12.036474 10.454492 11.740936 42 H 9.187502 8.623230 10.347463 9.848512 10.652761 43 H 2.910401 4.307465 4.243385 5.305601 5.282746 44 H 9.823183 8.485867 10.599493 9.368175 10.394084 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862345 1.080239 3.399299 2.151742 48 H 3.862985 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358940 3.320348 0.000000 34 H 9.900610 2.562846 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971584 2.478920 4.893474 4.822193 1.768347 38 H 8.703050 4.021760 2.542106 3.481320 3.451791 39 H 10.411918 4.275015 4.487697 4.651915 3.447649 40 H 13.897051 4.515764 6.118435 4.701825 6.460996 41 H 12.878478 5.762691 6.552193 6.205034 5.489075 42 H 11.953094 4.685807 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595146 5.162661 5.902277 44 H 11.418278 6.842988 4.766719 5.174416 7.102114 45 H 4.570567 6.835334 5.862836 6.895559 6.658304 46 H 4.585396 5.543561 4.556020 5.982300 3.686169 47 H 2.667186 8.938088 7.672418 8.974684 8.124935 48 H 2.667297 8.013401 6.746993 8.315284 5.951590 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055460 4.604981 2.384971 0.000000 40 H 4.984566 6.186023 5.968013 4.938623 0.000000 41 H 4.434148 6.199483 4.709916 2.494029 4.285751 42 H 6.207915 6.989131 4.556784 5.337879 4.230130 43 H 6.830525 5.666491 6.564185 8.234040 9.338809 44 H 7.101547 8.264566 3.739656 4.574156 6.584472 45 H 7.985977 6.764661 7.383939 9.193947 11.159257 46 H 5.410259 4.810019 4.430525 5.916666 9.453733 47 H 9.686097 8.518081 8.764781 10.624367 13.251036 48 H 7.716481 7.080976 6.490617 7.973139 11.870857 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392408 7.465854 0.000000 44 H 5.474071 4.155702 9.290458 0.000000 45 H 11.551912 9.162517 2.247671 10.213711 0.000000 46 H 8.373030 8.100853 4.775000 7.773732 4.281633 47 H 13.082138 11.137088 4.691925 11.499601 2.448973 48 H 10.396464 10.303160 6.323590 9.414935 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290614 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653404734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255209859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3140 617. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003199 -0.000002089 2 9 0.000000383 -0.000003481 -0.000000811 3 9 0.000000154 -0.000000138 -0.000000609 4 8 -0.000000257 0.000001402 0.000000637 5 7 -0.000000523 -0.000001823 0.000003088 6 7 0.000000322 0.000000201 -0.000001494 7 7 -0.000001070 -0.000000522 0.000003905 8 7 -0.000001239 -0.000002439 0.000004934 9 7 -0.000000283 0.000005137 0.000000424 10 6 -0.000000016 -0.000000364 0.000000046 11 6 0.000000430 -0.000000605 -0.000001872 12 6 -0.000000214 -0.000001793 0.000001356 13 6 0.000000018 -0.000000271 -0.000000217 14 6 0.000000674 0.000001003 -0.000003163 15 6 0.000000321 -0.000001185 -0.000001707 16 6 0.000000228 -0.000001826 -0.000000724 17 6 -0.000000062 0.000001351 0.000000194 18 6 0.000000400 -0.000000588 -0.000001144 19 6 0.000000314 -0.000001844 -0.000000729 20 6 -0.000000049 0.000001437 -0.000000029 21 6 -0.000000477 -0.000002958 0.000003643 22 6 0.000000521 -0.000002573 -0.000001643 23 6 0.000000096 -0.000000187 -0.000000456 24 6 0.000000188 0.000000595 -0.000001007 25 6 -0.000001071 -0.000000252 0.000005488 26 6 0.000000378 -0.000000049 -0.000001005 27 6 0.000000061 0.000002479 -0.000000658 28 6 0.000000161 0.000001150 -0.000000911 29 6 0.000000080 0.000003609 -0.000000003 30 6 -0.000000010 0.000002964 -0.000000252 31 6 -0.000000867 0.000003936 0.000000473 32 1 0.000000727 -0.000001870 -0.000002463 33 1 -0.000000308 -0.000001646 0.000001692 34 1 0.000000029 -0.000003260 0.000000721 35 1 0.000000490 0.000002230 -0.000002647 36 1 0.000000694 0.000001329 -0.000003253 37 1 0.000001006 0.000000727 -0.000004509 38 1 -0.000000522 0.000001466 0.000001895 39 1 -0.000000264 0.000002590 0.000000445 40 1 0.000000433 -0.000003101 -0.000001090 41 1 -0.000000214 0.000002707 0.000000158 42 1 -0.000000470 -0.000004339 0.000003105 43 1 0.000000577 -0.000003398 -0.000001714 44 1 -0.000001479 0.000000380 0.000006269 45 1 0.000000384 -0.000001514 -0.000001297 46 1 -0.000000072 0.000002963 -0.000000498 47 1 0.000000046 0.000000536 -0.000000682 48 1 -0.000000361 0.000005036 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000060 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -4.64D-11 DEPred=-6.82D-12 R= 6.80D+00 Trust test= 6.80D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.27215270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.806969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568451 2.601297 2 9 0 -3.556838 -0.948630 1.732521 3 9 0 -6.924169 -0.956233 -1.508439 4 8 0 -0.782462 0.317866 -1.213061 5 7 0 -2.185515 1.986128 0.811772 6 7 0 1.563811 -1.043260 0.235929 7 7 0 -1.977168 2.728113 -0.296798 8 7 0 -3.799983 3.456471 0.806328 9 7 0 8.661251 0.770473 -1.745184 10 6 0 -1.503146 -0.183677 -0.114879 11 6 0 -0.863790 -1.545506 0.272736 12 6 0 -1.377439 0.813514 1.056465 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773884 -2.473139 -0.935635 15 6 0 0.492090 -1.363912 0.888203 16 6 0 -3.929420 -0.769890 0.444906 17 6 0 -3.407402 -0.218018 -1.795944 18 6 0 2.656645 -0.934456 1.064373 19 6 0 -5.260753 -0.965002 0.137143 20 6 0 -4.734533 -0.403547 -2.158106 21 6 0 -3.281058 2.423673 1.445412 22 6 0 2.397081 -1.182593 2.384953 23 6 0 -5.637962 -0.774183 -1.180001 24 6 0 3.953441 -0.572926 0.482732 25 6 0 -2.970375 3.596939 -0.251952 26 6 0 5.120802 -0.537388 1.252842 27 6 0 4.031236 -0.254653 -0.876975 28 6 0 6.331903 -0.191534 0.686077 29 6 0 5.237735 0.091861 -1.455184 30 6 0 6.396813 0.125699 -0.674842 31 6 0 7.646045 0.481593 -1.265312 32 1 0 -1.518436 -1.986327 1.025281 33 1 0 -0.334414 1.113623 1.139828 34 1 0 -1.701170 0.378217 1.996734 35 1 0 -0.098826 -2.050050 -1.675085 36 1 0 -1.754764 -2.608262 -1.388279 37 1 0 -0.394643 -3.447281 -0.632351 38 1 0 -1.022495 1.255018 -1.303298 39 1 0 -2.679150 0.066377 -2.540514 40 1 0 -5.972093 -1.251209 0.896125 41 1 0 -5.068066 -0.265305 -3.175531 42 1 0 -3.649183 1.970918 2.350782 43 1 0 3.071653 -1.160830 3.223307 44 1 0 -3.091762 4.355836 -1.006494 45 1 0 5.088269 -0.786910 2.303828 46 1 0 3.129394 -0.282518 -1.469868 47 1 0 7.228765 -0.167798 1.287735 48 1 0 5.289338 0.337080 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722103 4.673628 0.000000 4 O 4.521007 4.240004 6.279422 0.000000 5 N 4.941977 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075261 4.854506 7 N 5.853849 4.486862 6.286119 2.841857 1.350139 8 N 7.008937 4.507979 5.881381 4.799397 2.183677 9 N 9.329282 12.819183 15.682566 9.469515 11.210182 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120856 6.344133 2.384609 3.809194 12 C 3.544489 2.883051 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145843 6.360433 2.804772 4.993115 15 C 1.743645 4.156819 7.804550 2.977947 4.289310 16 C 5.209067 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249319 9.920274 4.310739 5.660401 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585653 21 C 5.786123 3.395720 5.781112 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030564 5.789290 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622822 11.064994 5.108620 6.659115 25 C 6.973054 4.994424 6.159757 4.057464 2.083801 26 C 4.693866 8.700611 12.364523 6.454507 7.742412 27 C 4.962487 8.054187 10.995993 4.859261 6.820627 28 C 6.064791 9.972734 13.458236 7.381084 8.792293 29 C 6.276921 9.412151 12.207098 6.029300 7.989491 30 C 6.749111 10.296831 13.390818 7.201985 8.906602 31 C 8.172086 11.684910 14.643004 8.430258 10.160584 32 H 2.789243 2.394177 6.058281 3.295624 4.033730 33 H 3.239403 3.871458 7.397465 2.523899 2.072549 34 H 3.183851 2.296482 6.430140 3.339229 2.055263 35 H 4.385291 4.978227 6.914442 2.507559 5.179716 36 H 4.821291 3.967523 5.428295 3.088413 5.112161 37 H 3.909527 4.672832 7.043263 3.829355 5.900394 38 H 5.132303 4.527158 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328691 3.894475 40 H 6.937039 2.573825 2.602957 5.817469 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410789 42 H 5.647602 2.985722 5.846994 4.863296 2.123937 43 H 2.442976 6.797379 11.061091 6.059877 6.584578 44 H 7.926612 5.987977 6.569427 4.656258 3.121360 45 H 4.423412 8.665473 12.603996 6.932137 7.926154 46 H 4.890312 7.443433 10.076185 3.965983 6.212961 47 H 6.762499 10.822974 14.448036 8.406521 9.669261 48 H 7.097244 9.893113 12.322245 6.207982 8.342720 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588682 10.913576 13.000276 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452841 5.824580 10.008105 1.553577 12 C 3.573772 2.420059 3.593955 10.422399 1.543450 13 C 4.635002 3.282228 4.147051 11.755469 1.526407 14 C 2.980257 5.376711 6.881278 10.009904 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503998 4.073995 4.243761 12.872227 2.558087 17 C 5.433460 3.601763 4.519714 12.109174 2.540344 18 C 1.375662 6.061305 7.812482 6.845121 4.388413 19 C 6.825727 4.960779 4.704369 14.155467 3.846244 20 C 6.768291 4.568897 4.955905 13.453470 3.829488 21 C 6.079081 2.197296 1.320752 12.471236 3.520476 22 C 2.309125 6.451315 7.900417 7.753214 4.739068 23 C 7.344576 5.142716 5.022161 14.393502 4.310439 24 C 2.447950 6.832031 8.743932 5.378830 5.502999 25 C 6.506022 1.320352 1.352012 12.062893 4.057660 26 C 3.733926 7.965304 9.784207 4.820108 6.772921 27 C 2.819334 6.733083 8.828020 4.820966 5.587058 28 C 4.864440 8.861774 10.769286 3.501764 7.875887 29 C 4.200724 7.768301 9.905321 3.502154 6.878358 30 C 5.055084 8.777188 10.828784 2.586319 7.925820 31 C 6.447672 9.929305 12.006380 1.159471 9.245203 32 H 3.318539 4.917750 5.905713 10.904195 2.133013 33 H 3.012049 2.714611 4.196466 9.453203 2.150165 34 H 3.972547 3.295220 3.911232 11.024319 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012508 5.451393 6.766107 10.956122 2.750177 37 H 3.220057 6.383766 7.831215 10.051719 3.485351 38 H 3.786856 2.023475 4.124483 9.705925 1.926969 39 H 5.190631 3.551320 4.893910 11.390039 2.707253 40 H 7.567625 5.763462 5.185401 15.006615 4.704598 41 H 7.498337 5.176997 5.595968 13.842430 4.699245 42 H 6.382255 3.221592 2.148243 13.029382 3.915001 43 H 3.348409 7.280496 8.624422 7.723953 5.746921 44 H 7.236589 2.096538 2.144005 12.309908 4.891406 45 H 4.094353 8.308974 9.962421 5.620155 7.047041 46 H 2.437113 6.042927 8.196180 5.637911 4.827649 47 H 5.827902 9.779890 11.618966 3.482954 8.843860 48 H 4.827375 7.962419 10.164569 3.483762 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483205 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853588 5.815361 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471726 6.136364 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538021 6.991659 5.288684 3.573656 25 C 5.581911 3.463648 3.998930 6.491367 6.156189 26 C 6.147540 6.640078 8.275352 6.579049 4.716045 27 C 5.191282 5.842340 7.011912 5.292854 4.107537 28 C 7.333627 7.783397 9.376165 7.637269 5.959760 29 C 6.549448 7.112643 8.277420 6.556578 5.489251 30 C 7.510471 7.994342 9.381566 7.631570 6.287114 31 C 8.882117 9.323309 10.679007 8.929408 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715526 1.085537 2.893331 4.193909 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154609 5.039805 3.415750 5.645337 6.465171 41 H 5.586179 5.717899 3.413973 5.322750 6.973966 42 H 4.943878 2.859310 3.756706 6.230371 5.514559 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334651 6.776626 8.535251 6.906687 4.843737 46 H 4.536223 5.281590 6.177567 4.507749 3.699362 47 H 8.271502 8.665057 10.352896 8.619766 6.853693 48 H 7.009063 7.573948 8.532536 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832169 4.136893 4.805320 22 C 6.630138 7.218195 1.368531 7.983885 8.491538 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885412 7.713646 1.466523 9.229005 9.082048 25 C 4.524883 4.138695 7.343678 5.119427 4.769650 26 C 9.089188 9.062415 2.503048 10.450087 10.429770 27 C 8.086092 7.495277 2.473957 9.374118 8.860145 28 C 10.280438 10.050631 3.768628 11.631391 11.428050 29 C 9.401579 8.657397 3.750135 10.671022 10.009278 30 C 10.425306 9.874089 4.258832 11.736600 11.242198 31 C 11.767856 11.088269 5.685660 13.063114 12.444246 32 H 2.762136 3.828109 4.305725 3.979551 4.793998 33 H 4.117597 4.453682 3.625846 5.440117 5.704315 34 H 2.948120 4.201325 4.645747 4.234730 5.203377 35 H 4.561428 3.783863 4.042500 5.577364 4.943081 36 H 3.386637 2.934394 5.317674 4.161631 3.785818 37 H 4.563284 4.567144 4.301572 5.516598 5.516057 38 H 3.950530 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350063 4.695236 7.061127 4.014596 5.210196 43 H 7.542372 8.249844 2.210084 8.887730 9.511552 44 H 5.392708 4.652204 8.082071 5.858648 5.164943 45 H 9.207312 9.450301 2.733279 10.574899 10.795520 46 H 7.330126 6.545241 2.659115 8.569879 7.894913 47 H 11.206158 11.074278 4.641329 12.567715 12.451903 48 H 9.742651 8.743325 4.614765 10.953835 10.057217 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761730 8.799865 0.000000 24 C 7.889508 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204228 8.115835 0.000000 26 C 8.910455 3.019374 11.032942 1.398951 9.210006 27 C 8.126288 3.764533 9.687885 1.398626 8.015483 28 C 9.991242 4.399000 12.128454 2.417414 10.087855 29 C 9.296270 4.943702 10.913594 2.418030 9.005910 30 C 10.170415 5.203059 12.078939 2.792512 9.998627 31 C 11.424591 6.606479 13.343503 4.219359 11.110385 32 H 4.767750 4.222082 4.827324 5.677456 5.908664 33 H 3.239185 3.779420 6.088763 4.654237 3.879717 34 H 2.642705 4.402557 5.188256 5.930557 4.126456 35 H 6.314927 4.844166 5.705696 4.822752 6.493041 36 H 5.973252 5.788578 4.299587 6.342466 6.424442 37 H 6.864153 4.693257 5.910818 5.330212 7.510002 38 H 3.744632 5.589154 5.043352 5.593855 3.222446 39 H 4.669769 7.182498 3.363347 7.317103 4.217486 40 H 4.587826 8.500847 2.156269 9.957268 5.816608 41 H 5.637120 9.353546 2.136792 9.739872 5.278688 42 H 1.077124 6.819319 4.894615 8.231685 3.143079 43 H 7.507763 1.076271 9.767088 2.938355 8.439189 44 H 3.127449 8.503147 5.729776 8.726132 1.077030 45 H 9.005018 2.721330 11.277822 2.156389 9.523229 46 H 7.544284 4.025675 8.785914 2.139168 7.330804 47 H 10.825754 5.057555 13.115261 3.397043 10.980271 48 H 9.665398 5.881907 11.063422 3.397907 9.161369 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700701 4.999857 6.808018 6.231126 7.041196 34 H 6.923223 6.443540 8.159210 7.755394 8.531026 35 H 6.172959 4.573603 7.098130 5.754565 6.922983 36 H 7.650977 6.267272 8.691243 7.496011 8.627383 37 H 6.514719 5.462702 7.588449 6.702705 7.674103 38 H 6.891057 5.291602 7.754823 6.369181 7.531031 39 H 8.694443 6.920961 9.574784 7.990973 9.265924 40 H 11.121561 10.208017 12.351330 11.532247 12.544068 41 H 11.112945 9.385135 12.036476 10.454505 11.740944 42 H 9.187475 8.623248 10.347440 9.848529 10.652758 43 H 2.910399 4.307467 4.243383 5.305603 5.282746 44 H 9.823159 8.485899 10.599473 9.368208 10.394090 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358940 3.320349 0.000000 34 H 9.900609 2.562846 1.772888 0.000000 35 H 8.158441 3.051447 4.241234 4.684681 0.000000 36 H 9.896339 2.503582 4.718172 4.514447 1.770872 37 H 8.971585 2.478920 4.893474 4.822192 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451791 39 H 10.411925 4.275014 4.487697 4.651914 3.447652 40 H 13.897054 4.515766 6.118435 4.701824 6.461001 41 H 12.878486 5.762691 6.552192 6.205033 5.489080 42 H 11.953091 4.685811 3.631674 2.541023 6.706774 43 H 6.615914 5.155743 4.595141 5.162654 5.902279 44 H 11.418286 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835338 5.862799 6.895529 6.658320 46 H 4.585395 5.543560 4.556060 5.982328 3.686148 47 H 2.667185 8.938091 7.672392 8.974662 8.124947 48 H 2.667297 8.013400 6.747022 8.315305 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055459 4.604981 2.384969 0.000000 40 H 4.984572 6.186026 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337885 4.230136 43 H 6.830526 5.666495 6.564185 8.234040 9.338806 44 H 7.101548 8.264567 3.739657 4.574158 6.584469 45 H 7.985992 6.764691 7.383919 9.193941 11.159248 46 H 5.410243 4.809988 4.430569 5.916687 9.453748 47 H 9.686109 8.518103 8.764767 10.624364 13.251030 48 H 7.716470 7.080954 6.490651 7.973159 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392407 7.465841 0.000000 44 H 5.474070 4.155702 9.290453 0.000000 45 H 11.551908 9.162472 2.247665 10.213667 0.000000 46 H 8.373047 8.100891 4.775003 7.773791 4.281633 47 H 13.082136 11.137051 4.691922 11.499566 2.448973 48 H 10.396482 10.303192 6.323592 9.414990 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652535457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254340615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003434 -0.000001918 2 9 0.000000452 -0.000003475 -0.000000868 3 9 0.000000186 -0.000000134 -0.000000610 4 8 -0.000000203 0.000001362 0.000000618 5 7 -0.000000628 -0.000001766 0.000002820 6 7 0.000000317 0.000000115 -0.000001251 7 7 -0.000000705 0.000000227 0.000004117 8 7 -0.000000774 -0.000002036 0.000005373 9 7 -0.000000375 0.000005088 0.000000489 10 6 0.000000076 -0.000000251 -0.000000041 11 6 0.000000541 -0.000000739 -0.000001910 12 6 -0.000000181 -0.000001970 0.000001336 13 6 0.000000160 -0.000000281 -0.000000105 14 6 0.000000679 0.000001064 -0.000003142 15 6 0.000000653 -0.000000859 -0.000001889 16 6 0.000000233 -0.000001867 -0.000000490 17 6 -0.000000203 0.000001371 -0.000000057 18 6 0.000000294 -0.000000638 -0.000001618 19 6 0.000000199 -0.000001852 -0.000000810 20 6 -0.000000075 0.000001424 -0.000000020 21 6 -0.000001022 -0.000003040 0.000003724 22 6 0.000000539 -0.000002355 -0.000001721 23 6 0.000000119 -0.000000183 -0.000000474 24 6 0.000000171 0.000000563 -0.000000904 25 6 -0.000001358 -0.000001161 0.000004934 26 6 0.000000118 -0.000000110 -0.000001023 27 6 -0.000000073 0.000002430 -0.000000404 28 6 0.000000054 0.000001017 -0.000000523 29 6 -0.000000279 0.000003640 -0.000000231 30 6 -0.000000057 0.000002933 -0.000000218 31 6 -0.000000236 0.000004158 0.000000130 32 1 0.000000625 -0.000001874 -0.000002416 33 1 -0.000000275 -0.000001667 0.000001650 34 1 -0.000000029 -0.000003237 0.000000861 35 1 0.000000473 0.000002235 -0.000002622 36 1 0.000000658 0.000001319 -0.000003276 37 1 0.000001001 0.000000731 -0.000004503 38 1 -0.000000547 0.000001422 0.000001948 39 1 -0.000000238 0.000002598 0.000000438 40 1 0.000000445 -0.000003098 -0.000001080 41 1 -0.000000182 0.000002697 0.000000203 42 1 -0.000000469 -0.000004365 0.000003125 43 1 0.000000610 -0.000003419 -0.000001623 44 1 -0.000001479 0.000000390 0.000006310 45 1 0.000000409 -0.000001544 -0.000001357 46 1 -0.000000042 0.000002990 -0.000000487 47 1 0.000000150 0.000000505 -0.000000657 48 1 -0.000000335 0.000005076 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000057 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= 8.19D-11 DEPred=-9.81D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.81561540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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-3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000024 0.000004 NO Predicted change in Energy=-1.430329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568447 2.601306 2 9 0 -3.556839 -0.948624 1.732524 3 9 0 -6.924164 -0.956242 -1.508444 4 8 0 -0.782458 0.317863 -1.213058 5 7 0 -2.185516 1.986133 0.811765 6 7 0 1.563810 -1.043258 0.235936 7 7 0 -1.977162 2.728116 -0.296804 8 7 0 -3.799986 3.456474 0.806308 9 7 0 8.661245 0.770477 -1.745192 10 6 0 -1.503145 -0.183676 -0.114875 11 6 0 -0.863789 -1.545504 0.272746 12 6 0 -1.377441 0.813519 1.056466 13 6 0 -2.968396 -0.395095 -0.486708 14 6 0 -0.773884 -2.473142 -0.935621 15 6 0 0.492090 -1.363908 0.888212 16 6 0 -3.929419 -0.769889 0.444907 17 6 0 -3.407397 -0.218025 -1.795945 18 6 0 2.656646 -0.934455 1.064378 19 6 0 -5.260751 -0.965004 0.137142 20 6 0 -4.734527 -0.403557 -2.158108 21 6 0 -3.281064 2.423676 1.445397 22 6 0 2.397084 -1.182588 2.384959 23 6 0 -5.637958 -0.774189 -1.180004 24 6 0 3.953440 -0.572926 0.482734 25 6 0 -2.970374 3.596936 -0.251970 26 6 0 5.120811 -0.537432 1.252832 27 6 0 4.031224 -0.254609 -0.876963 28 6 0 6.331910 -0.191577 0.686064 29 6 0 5.237721 0.091907 -1.455175 30 6 0 6.396809 0.125702 -0.674845 31 6 0 7.646039 0.481597 -1.265318 32 1 0 -1.518437 -1.986321 1.025293 33 1 0 -0.334416 1.113628 1.139829 34 1 0 -1.701174 0.378226 1.996736 35 1 0 -0.098827 -2.050056 -1.675073 36 1 0 -1.754764 -2.608267 -1.388264 37 1 0 -0.394642 -3.447282 -0.632333 38 1 0 -1.022490 1.255015 -1.303297 39 1 0 -2.679144 0.066369 -2.540514 40 1 0 -5.972093 -1.251209 0.896123 41 1 0 -5.068058 -0.265319 -3.175535 42 1 0 -3.649194 1.970923 2.350766 43 1 0 3.071657 -1.160823 3.223312 44 1 0 -3.091757 4.355832 -1.006514 45 1 0 5.088287 -0.786993 2.303808 46 1 0 3.129374 -0.282441 -1.469846 47 1 0 7.228780 -0.167876 1.287712 48 1 0 5.289316 0.337160 -2.506070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521008 4.240003 6.279422 0.000000 5 N 4.941985 3.367658 6.041169 2.975165 0.000000 6 N 2.557707 5.335708 8.665803 3.075257 4.854507 7 N 5.853854 4.486866 6.286127 2.841858 1.350139 8 N 7.008946 4.507980 5.881380 4.799395 2.183677 9 N 9.329282 12.819180 15.682557 9.469507 11.210177 10 C 3.787835 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344131 2.384609 3.809194 12 C 3.544496 2.883050 6.362150 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145839 6.360428 2.804773 4.993115 15 C 1.743645 4.156819 7.804548 2.977946 4.289311 16 C 5.209072 1.352301 3.580335 3.719599 3.281987 17 C 6.196671 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249321 9.920272 4.310736 5.660404 19 C 6.519262 2.334272 2.339866 4.850144 4.315252 20 C 7.350516 4.101348 2.349901 4.127034 4.585653 21 C 5.786133 3.395718 5.781107 4.212466 1.339089 22 C 1.710648 5.994131 10.104231 5.030563 5.789296 23 C 7.460998 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622822 11.064990 5.108615 6.659116 25 C 6.973061 4.994424 6.159758 4.057461 2.083800 26 C 4.693867 8.700620 12.364524 6.454512 7.742437 27 C 4.962486 8.054177 10.995980 4.859240 6.820600 28 C 6.064791 9.972741 13.458235 7.381086 8.792313 29 C 6.276920 9.412141 12.207084 6.029281 7.989465 30 C 6.749111 10.296829 13.390810 7.201977 8.906599 31 C 8.172086 11.684907 14.642995 8.430250 10.160580 32 H 2.789244 2.394175 6.058281 3.295624 4.033730 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183861 2.296482 6.430140 3.339230 2.055263 35 H 4.385290 4.978223 6.914435 2.507558 5.179716 36 H 4.821290 3.967518 5.428289 3.088416 5.112161 37 H 3.909523 4.672829 7.043259 3.829355 5.900394 38 H 5.132305 4.527157 6.305672 0.971603 2.522033 39 H 6.390080 4.478773 4.486769 2.328692 3.894475 40 H 6.937043 2.573825 2.602957 5.817469 4.982536 41 H 8.298030 5.180707 2.588764 4.749504 5.410790 42 H 5.647614 2.985718 5.846985 4.863294 2.123937 43 H 2.442976 6.797384 11.061094 6.059875 6.584584 44 H 7.926618 5.987978 6.569430 4.656256 3.121360 45 H 4.423413 8.665488 12.604002 6.932149 7.926198 46 H 4.890309 7.443414 10.076166 3.965947 6.212909 47 H 6.762500 10.822985 14.448039 8.406529 9.669294 48 H 7.097243 9.893097 12.322225 6.207954 8.342677 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588681 10.913564 13.000269 0.000000 10 C 3.204398 2.955727 4.401675 10.338432 0.000000 11 C 2.479283 4.452843 5.824579 10.008103 1.553577 12 C 3.573773 2.420059 3.593955 10.422397 1.543450 13 C 4.634999 3.282233 4.147049 11.755462 1.526406 14 C 2.980256 5.376714 6.881275 10.009902 2.539114 15 C 1.294938 4.924035 6.454820 8.844518 2.525885 16 C 5.503996 4.074001 4.243760 12.872222 2.558087 17 C 5.433457 3.601769 4.519711 12.109164 2.540345 18 C 1.375662 6.061305 7.812487 6.845121 4.388413 19 C 6.825725 4.960787 4.704369 14.155460 3.846244 20 C 6.768287 4.568904 4.955902 13.453459 3.829488 21 C 6.079083 2.197296 1.320752 12.471234 3.520474 22 C 2.309125 6.451316 7.900425 7.753213 4.739070 23 C 7.344572 5.142724 5.022159 14.393493 4.310439 24 C 2.447949 6.832028 8.743934 5.378830 5.502997 25 C 6.506019 1.320352 1.352013 12.062883 4.057658 26 C 3.733924 7.965324 9.784236 4.820108 6.772928 27 C 2.819334 6.733048 8.827988 4.820966 5.587043 28 C 4.864438 8.861790 10.769311 3.501764 7.875891 29 C 4.200723 7.768266 9.905289 3.502154 6.878345 30 C 5.055083 8.777178 10.828780 2.586320 7.925816 31 C 6.447671 9.929293 12.006374 1.159471 9.245198 32 H 3.318539 4.917752 5.905712 10.904194 2.133013 33 H 3.012050 2.714609 4.196467 9.453201 2.150165 34 H 3.972551 3.295220 3.911232 11.024319 2.194049 35 H 2.725795 5.315891 7.083622 9.203216 2.808861 36 H 4.012507 5.451397 6.766104 10.956120 2.750177 37 H 3.220056 6.383768 7.831213 10.051718 3.485350 38 H 3.786851 2.023476 4.124480 9.705914 1.926968 39 H 5.190627 3.551325 4.893906 11.390028 2.707253 40 H 7.567623 5.763469 5.185402 15.006610 4.704597 41 H 7.498333 5.177005 5.595964 13.842418 4.699245 42 H 6.382258 3.221592 2.148243 13.029384 3.914998 43 H 3.348409 7.280496 8.624431 7.723952 5.746923 44 H 7.236585 2.096538 2.144005 12.309894 4.891405 45 H 4.094350 8.309015 9.962475 5.620155 7.047056 46 H 2.437114 6.042863 8.196121 5.637912 4.827622 47 H 5.827899 9.779919 11.619007 3.482953 8.843869 48 H 4.827375 7.962363 10.164515 3.483763 7.219876 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537177 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396514 5.859852 4.258649 2.213767 19 C 4.437188 4.369027 2.443129 4.853584 5.815360 20 C 4.711231 4.804662 2.431639 4.632963 6.125346 21 C 4.792987 2.523421 3.431656 5.994500 5.375216 22 C 3.902108 4.471731 6.136366 4.769362 2.429429 23 C 5.049563 5.067013 2.784050 5.158040 6.496366 24 C 4.918913 5.538023 6.991656 5.288682 3.573655 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147537 6.640098 8.275356 6.579037 4.716043 27 C 5.191281 5.842320 7.011898 5.292863 4.107536 28 C 7.333624 7.783413 9.376167 7.637259 5.959758 29 C 6.549447 7.112625 8.277406 6.556585 5.489250 30 C 7.510469 7.994341 9.381561 7.631568 6.287112 31 C 8.882115 9.323307 10.679001 8.929406 7.695620 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715528 1.085537 2.893332 4.193910 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426806 2.678849 3.754483 3.735695 39 H 3.715922 3.897554 2.124791 3.557361 4.884525 40 H 5.154607 5.039805 3.415750 5.645332 6.465170 41 H 5.586178 5.717899 3.413973 5.322746 6.973965 42 H 4.943876 2.859311 3.756699 6.230366 5.514562 43 H 4.933716 5.328013 7.129714 5.814386 3.485412 44 H 6.436312 4.443281 4.780871 7.211966 7.010661 45 H 6.334648 6.776661 8.535262 6.906667 4.843734 46 H 4.536222 5.281550 6.177544 4.507770 3.699361 47 H 8.271499 8.665082 10.352902 8.619750 6.853691 48 H 7.009062 7.573918 8.532516 6.864875 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742947 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183401 6.832176 4.136889 4.805315 22 C 6.630141 7.218195 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594381 1.383318 1.382116 24 C 7.885411 7.713642 1.466522 9.229003 9.082043 25 C 4.524883 4.138692 7.343680 5.119427 4.769647 26 C 9.089194 9.062416 2.503048 10.450091 10.429770 27 C 8.086080 7.495262 2.473956 9.374107 8.860130 28 C 10.280442 10.050631 3.768628 11.631393 11.428048 29 C 9.401567 8.657381 3.750135 10.671010 10.009262 30 C 10.425301 9.874080 4.258831 11.736595 11.242189 31 C 11.767851 11.088259 5.685660 13.063108 12.444235 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453682 3.625850 5.440117 5.704315 34 H 2.948121 4.201325 4.645753 4.234730 5.203377 35 H 4.561423 3.783859 4.042498 5.577358 4.943076 36 H 3.386632 2.934392 5.317673 4.161625 3.785815 37 H 4.563281 4.567142 4.301569 5.516595 5.516054 38 H 3.950530 2.846108 4.892413 4.996620 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859063 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350056 4.695228 7.061136 4.014588 5.210187 43 H 7.542376 8.249845 2.210084 8.887734 9.511553 44 H 5.392710 4.652203 8.082071 5.858650 5.164943 45 H 9.207325 9.450309 2.733278 10.574910 10.795526 46 H 7.330106 6.545217 2.659113 8.569860 7.894892 47 H 11.206166 11.074282 4.641328 12.567721 12.451905 48 H 9.742633 8.743302 4.614765 10.953818 10.057195 21 22 23 24 25 21 C 0.000000 22 C 6.791855 0.000000 23 C 4.761725 8.799866 0.000000 24 C 7.889513 2.532270 9.736536 0.000000 25 C 2.086654 7.655512 5.204228 8.115834 0.000000 26 C 8.910486 3.019375 11.032944 1.398951 9.210033 27 C 8.126262 3.764531 9.687872 1.398626 8.015447 28 C 9.991267 4.399001 12.128454 2.417414 10.087876 29 C 9.296245 4.943701 10.913580 2.418030 9.005874 30 C 10.170415 5.203059 12.078932 2.792511 9.998620 31 C 11.424590 6.606479 13.343495 4.219359 11.110376 32 H 4.767748 4.222083 4.827323 5.677455 5.908662 33 H 3.239187 3.779424 6.088763 4.654240 3.879717 34 H 2.642706 4.402565 5.188256 5.930562 4.126456 35 H 6.314923 4.844164 5.705690 4.822750 6.493037 36 H 5.973248 5.788576 4.299582 6.342464 6.424440 37 H 6.864150 4.693253 5.910814 5.330209 7.509999 38 H 3.744629 5.589152 5.043353 5.593850 3.222443 39 H 4.669764 7.182497 3.363348 7.317097 4.217482 40 H 4.587823 8.500851 2.156269 9.957267 5.816609 41 H 5.637114 9.353546 2.136792 9.739866 5.278685 42 H 1.077124 6.819332 4.894605 8.231693 3.143080 43 H 7.507775 1.076271 9.767091 2.938355 8.439194 44 H 3.127449 8.503151 5.729778 8.726129 1.077030 45 H 9.005071 2.721333 11.277829 2.156388 9.523280 46 H 7.544232 4.025672 8.785894 2.139168 7.330738 47 H 10.825795 5.057557 13.115265 3.397043 10.980309 48 H 9.665354 5.881905 11.063402 3.397907 9.161309 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799313 6.116873 8.060033 7.491156 8.366733 33 H 5.700725 4.999834 6.808037 6.231105 7.041195 34 H 6.923244 6.443525 8.159227 7.755381 8.531028 35 H 6.172947 4.573613 7.098119 5.754573 6.922981 36 H 7.650966 6.267280 8.691233 7.496017 8.627381 37 H 6.514698 5.462719 7.588432 6.702719 7.674101 38 H 6.891067 5.291573 7.754830 6.369154 7.531022 39 H 8.694443 6.920944 9.574781 7.990955 9.265914 40 H 11.121566 10.208006 12.351333 11.532237 12.544064 41 H 11.112944 9.385120 12.036472 10.454489 11.740933 42 H 9.187507 8.623227 10.347468 9.848510 10.652762 43 H 2.910402 4.307464 4.243385 5.305601 5.282746 44 H 9.823185 8.485859 10.599493 9.368167 10.394080 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358939 3.320348 0.000000 34 H 9.900610 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241235 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971584 2.478920 4.893474 4.822193 1.768347 38 H 8.703046 4.021760 2.542106 3.481320 3.451791 39 H 10.411914 4.275015 4.487697 4.651915 3.447649 40 H 13.897049 4.515764 6.118435 4.701824 6.460995 41 H 12.878474 5.762691 6.552193 6.205033 5.489074 42 H 11.953094 4.685807 3.631677 2.541024 6.706770 43 H 6.615914 5.155744 4.595145 5.162662 5.902277 44 H 11.418273 6.842988 4.766719 5.174416 7.102113 45 H 4.570567 6.835334 5.862841 6.895565 6.658301 46 H 4.585395 5.543561 4.556013 5.982296 3.686172 47 H 2.667186 8.938088 7.672422 8.974688 8.124932 48 H 2.667297 8.013401 6.746988 8.315281 5.951592 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055461 4.604981 2.384971 0.000000 40 H 4.984565 6.186022 5.968013 4.938623 0.000000 41 H 4.434147 6.199482 4.709916 2.494029 4.285751 42 H 6.207914 6.989130 4.556783 5.337878 4.230128 43 H 6.830525 5.666492 6.564183 8.234039 9.338811 44 H 7.101547 8.264565 3.739655 4.574155 6.584472 45 H 7.985974 6.764656 7.383941 9.193947 11.159259 46 H 5.410262 4.810025 4.430517 5.916661 9.453731 47 H 9.686094 8.518078 8.764782 10.624365 13.251038 48 H 7.716483 7.080980 6.490610 7.973134 11.870854 41 42 43 44 45 41 H 0.000000 42 H 6.128128 0.000000 43 H 10.392407 7.465856 0.000000 44 H 5.474070 4.155702 9.290457 0.000000 45 H 11.551912 9.162525 2.247672 10.213716 0.000000 46 H 8.373026 8.100847 4.774999 7.773721 4.281633 47 H 13.082136 11.137094 4.691925 11.499604 2.448973 48 H 10.396459 10.303155 6.323589 9.414923 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654439817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256244923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2889 1143. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000003135 -0.000002160 2 9 0.000000343 -0.000003470 -0.000000889 3 9 0.000000113 -0.000000149 -0.000000616 4 8 -0.000000256 0.000001427 0.000000645 5 7 -0.000000501 -0.000001814 0.000003222 6 7 0.000000314 0.000000234 -0.000001499 7 7 -0.000001250 -0.000000799 0.000003710 8 7 -0.000001448 -0.000002707 0.000004759 9 7 -0.000000467 0.000005090 0.000000505 10 6 -0.000000033 -0.000000392 0.000000026 11 6 0.000000410 -0.000000561 -0.000001860 12 6 -0.000000215 -0.000001781 0.000001367 13 6 -0.000000063 -0.000000273 -0.000000211 14 6 0.000000669 0.000000967 -0.000003178 15 6 0.000000328 -0.000001267 -0.000001676 16 6 0.000000257 -0.000001830 -0.000000678 17 6 -0.000000021 0.000001342 0.000000265 18 6 0.000000356 -0.000000568 -0.000001098 19 6 0.000000386 -0.000001839 -0.000000692 20 6 -0.000000078 0.000001434 -0.000000047 21 6 -0.000000322 -0.000002863 0.000003687 22 6 0.000000570 -0.000002636 -0.000001604 23 6 0.000000122 -0.000000170 -0.000000481 24 6 0.000000195 0.000000613 -0.000000972 25 6 -0.000000855 0.000000148 0.000005737 26 6 0.000000348 -0.000000083 -0.000000950 27 6 0.000000015 0.000002482 -0.000000680 28 6 0.000000100 0.000001093 -0.000000673 29 6 -0.000000114 0.000003592 -0.000000104 30 6 -0.000000174 0.000002928 -0.000000215 31 6 -0.000000248 0.000004103 0.000000194 32 1 0.000000724 -0.000001872 -0.000002458 33 1 -0.000000307 -0.000001633 0.000001696 34 1 0.000000045 -0.000003270 0.000000702 35 1 0.000000492 0.000002237 -0.000002651 36 1 0.000000703 0.000001333 -0.000003246 37 1 0.000001006 0.000000727 -0.000004510 38 1 -0.000000513 0.000001464 0.000001887 39 1 -0.000000262 0.000002590 0.000000438 40 1 0.000000422 -0.000003103 -0.000001090 41 1 -0.000000217 0.000002708 0.000000153 42 1 -0.000000450 -0.000004314 0.000003057 43 1 0.000000569 -0.000003399 -0.000001741 44 1 -0.000001492 0.000000374 0.000006254 45 1 0.000000391 -0.000001505 -0.000001324 46 1 -0.000000074 0.000002954 -0.000000502 47 1 0.000000111 0.000000549 -0.000000664 48 1 -0.000000340 0.000005043 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000065 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.86D-11 DEPred=-1.43D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.43674947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13731 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 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0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.013315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568460 2.601294 2 9 0 -3.556835 -0.948626 1.732523 3 9 0 -6.924172 -0.956228 -1.508431 4 8 0 -0.782463 0.317861 -1.213067 5 7 0 -2.185510 1.986128 0.811768 6 7 0 1.563810 -1.043262 0.235928 7 7 0 -1.977166 2.728109 -0.296804 8 7 0 -3.799976 3.456473 0.806328 9 7 0 8.661250 0.770484 -1.745178 10 6 0 -1.503146 -0.183679 -0.114882 11 6 0 -0.863791 -1.545509 0.272733 12 6 0 -1.377435 0.813513 1.056461 13 6 0 -2.968399 -0.395094 -0.486709 14 6 0 -0.773886 -2.473143 -0.935637 15 6 0 0.492089 -1.363916 0.888201 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407405 -0.218021 -1.795944 18 6 0 2.656644 -0.934459 1.064373 19 6 0 -5.260753 -0.964998 0.137149 20 6 0 -4.734536 -0.403548 -2.158102 21 6 0 -3.281049 2.423675 1.445412 22 6 0 2.397080 -1.182601 2.384951 23 6 0 -5.637965 -0.774179 -1.179996 24 6 0 3.953440 -0.572926 0.482733 25 6 0 -2.970371 3.596939 -0.251955 26 6 0 5.120800 -0.537386 1.252844 27 6 0 4.031235 -0.254652 -0.876974 28 6 0 6.331901 -0.191529 0.686080 29 6 0 5.237734 0.091865 -1.455181 30 6 0 6.396811 0.125705 -0.674838 31 6 0 7.646043 0.481602 -1.265307 32 1 0 -1.518438 -1.986329 1.025278 33 1 0 -0.334409 1.113620 1.139820 34 1 0 -1.701164 0.378217 1.996730 35 1 0 -0.098827 -2.050055 -1.675087 36 1 0 -1.754766 -2.608263 -1.388282 37 1 0 -0.394647 -3.447285 -0.632353 38 1 0 -1.022495 1.255014 -1.303304 39 1 0 -2.679153 0.066372 -2.540516 40 1 0 -5.972093 -1.251202 0.896132 41 1 0 -5.068071 -0.265307 -3.175528 42 1 0 -3.649172 1.970922 2.350783 43 1 0 3.071652 -1.160841 3.223306 44 1 0 -3.091759 4.355835 -1.006497 45 1 0 5.088266 -0.786908 2.303830 46 1 0 3.129394 -0.282519 -1.469868 47 1 0 7.228762 -0.167791 1.287739 48 1 0 5.289338 0.337084 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673628 0.000000 4 O 4.521011 4.240004 6.279422 0.000000 5 N 4.941979 3.367655 6.041167 2.975165 0.000000 6 N 2.557707 5.335706 8.665807 3.075262 4.854502 7 N 5.853854 4.486859 6.286116 2.841857 1.350139 8 N 7.008938 4.507976 5.881381 4.799398 2.183677 9 N 9.329282 12.819179 15.682569 9.469515 11.210172 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120857 6.344133 2.384610 3.809193 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145846 6.360436 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977949 4.289309 16 C 5.209065 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249316 9.920274 4.310741 5.660397 19 C 6.519255 2.334272 2.339866 4.850144 4.315249 20 C 7.350512 4.101348 2.349901 4.127034 4.585653 21 C 5.786123 3.395718 5.781114 4.212469 1.339089 22 C 1.710648 5.994123 10.104228 5.030568 5.789290 23 C 7.460993 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622818 11.064994 5.108621 6.659108 25 C 6.973057 4.994422 6.159757 4.057465 2.083801 26 C 4.693866 8.700607 12.364523 6.454508 7.742405 27 C 4.962487 8.054184 10.995995 4.859261 6.820620 28 C 6.064791 9.972729 13.458236 7.381084 8.792284 29 C 6.276922 9.412148 12.207100 6.029300 7.989483 30 C 6.749111 10.296827 13.390820 7.201985 8.906593 31 C 8.172087 11.684906 14.643007 8.430258 10.160574 32 H 2.789242 2.394178 6.058280 3.295624 4.033731 33 H 3.239408 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339229 2.055263 35 H 4.385290 4.978230 6.914447 2.507558 5.179716 36 H 4.821290 3.967528 5.428298 3.088410 5.112161 37 H 3.909525 4.672834 7.043265 3.829354 5.900394 38 H 5.132308 4.527157 6.305669 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328691 3.894477 40 H 6.937036 2.573825 2.602957 5.817469 4.982532 41 H 8.298027 5.180707 2.588764 4.749503 5.410790 42 H 5.647600 2.985721 5.846997 4.863297 2.123937 43 H 2.442976 6.797375 11.061089 6.059881 6.584578 44 H 7.926616 5.987974 6.569425 4.656260 3.121360 45 H 4.423412 8.665467 12.603995 6.932138 7.926146 46 H 4.890312 7.443431 10.076188 3.965983 6.212955 47 H 6.762499 10.822968 14.448036 8.406522 9.669251 48 H 7.097244 9.893110 12.322249 6.207981 8.342712 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588683 10.913569 13.000264 0.000000 10 C 3.204398 2.955724 4.401677 10.338435 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573766 2.420059 3.593955 10.422390 1.543450 13 C 4.635001 3.282226 4.147052 11.755468 1.526407 14 C 2.980259 5.376710 6.881279 10.009908 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503997 4.073992 4.243760 12.872225 2.558087 17 C 5.433461 3.601761 4.519716 12.109176 2.540344 18 C 1.375662 6.061304 7.812478 6.845122 4.388413 19 C 6.825727 4.960776 4.704367 14.155466 3.846244 20 C 6.768292 4.568895 4.955907 13.453473 3.829488 21 C 6.079076 2.197296 1.320752 12.471223 3.520477 22 C 2.309125 6.451318 7.900415 7.753214 4.739069 23 C 7.344576 5.142713 5.022161 14.393503 4.310439 24 C 2.447950 6.832028 8.743925 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062883 4.057661 26 C 3.733926 7.965299 9.784198 4.820109 6.772920 27 C 2.819334 6.733079 8.828013 4.820966 5.587056 28 C 4.864440 8.861769 10.769276 3.501764 7.875885 29 C 4.200724 7.768295 9.905312 3.502154 6.878356 30 C 5.055084 8.777182 10.828773 2.586319 7.925818 31 C 6.447672 9.929298 12.006368 1.159471 9.245201 32 H 3.318539 4.917750 5.905713 10.904196 2.133013 33 H 3.012042 2.714612 4.196466 9.453192 2.150165 34 H 3.972541 3.295220 3.911232 11.024308 2.194048 35 H 2.725797 5.315889 7.083627 9.203222 2.808863 36 H 4.012509 5.451391 6.766108 10.956125 2.750176 37 H 3.220061 6.383765 7.831216 10.051726 3.485351 38 H 3.786855 2.023475 4.124484 9.705922 1.926969 39 H 5.190632 3.551320 4.893913 11.390043 2.707253 40 H 7.567624 5.763458 5.185398 15.006613 4.704598 41 H 7.498339 5.176996 5.595971 13.842435 4.699245 42 H 6.382248 3.221592 2.148243 13.029368 3.915002 43 H 3.348409 7.280499 8.624421 7.723953 5.746922 44 H 7.236587 2.096538 2.144005 12.309899 4.891407 45 H 4.094353 8.308970 9.962412 5.620155 7.047040 46 H 2.437113 6.042923 8.196175 5.637911 4.827647 47 H 5.827902 9.779884 11.618955 3.482954 8.843857 48 H 4.827374 7.962412 10.164561 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874827 3.847593 2.481826 0.000000 16 C 3.166910 3.064927 1.389944 3.842445 4.483204 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396506 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815360 20 C 4.711232 4.804663 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431662 5.994505 5.375212 22 C 3.902108 4.471725 6.136364 4.769364 2.429430 23 C 5.049565 5.067013 2.784050 5.158047 6.496367 24 C 4.918915 5.538014 6.991659 5.288686 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156189 26 C 6.147540 6.640071 8.275350 6.579052 4.716045 27 C 5.191282 5.842333 7.011912 5.292856 4.107537 28 C 7.333627 7.783389 9.376163 7.637272 5.959760 29 C 6.549449 7.112635 8.277420 6.556581 5.489251 30 C 7.510471 7.994334 9.381566 7.631574 6.287114 31 C 8.882118 9.323300 10.679007 8.929412 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893331 4.193909 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735699 39 H 3.715921 3.897554 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645341 6.465170 41 H 5.586179 5.717900 3.413973 5.322751 6.973967 42 H 4.943878 2.859310 3.756708 6.230372 5.514557 43 H 4.933716 5.328007 7.129712 5.814387 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010663 45 H 6.334651 6.776620 8.535249 6.906689 4.843737 46 H 4.536223 5.281584 6.177568 4.507751 3.699362 47 H 8.271502 8.665049 10.352894 8.619769 6.853693 48 H 7.009064 7.573941 8.532536 6.864864 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183409 6.832164 4.136893 4.805323 22 C 6.630136 7.218195 1.368531 7.983883 8.491538 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229003 9.082050 25 C 4.524882 4.138698 7.343676 5.119426 4.769651 26 C 9.089185 9.062415 2.503048 10.450085 10.429771 27 C 8.086091 7.495279 2.473957 9.374118 8.860147 28 C 10.280436 10.050632 3.768628 11.631389 11.428051 29 C 9.401578 8.657400 3.750135 10.671022 10.009281 30 C 10.425304 9.874091 4.258832 11.736599 11.242201 31 C 11.767855 11.088271 5.685661 13.063113 12.444248 32 H 2.762136 3.828107 4.305725 3.979550 4.793996 33 H 4.117597 4.453682 3.625841 5.440117 5.704315 34 H 2.948121 4.201325 4.645740 4.234731 5.203378 35 H 4.561431 3.783866 4.042501 5.577368 4.943085 36 H 3.386641 2.934393 5.317675 4.161636 3.785819 37 H 4.563286 4.567143 4.301575 5.516600 5.516057 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350064 4.695239 7.061119 4.014598 5.210199 43 H 7.542370 8.249845 2.210084 8.887727 9.511552 44 H 5.392706 4.652206 8.082070 5.858645 5.164943 45 H 9.207309 9.450302 2.733279 10.574896 10.795520 46 H 7.330126 6.545244 2.659115 8.569880 7.894917 47 H 11.206155 11.074279 4.641329 12.567712 12.451904 48 H 9.742651 8.743327 4.614766 10.953836 10.057221 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761732 8.799864 0.000000 24 C 7.889500 2.532270 9.736540 0.000000 25 C 2.086654 7.655508 5.204228 8.115830 0.000000 26 C 8.910445 3.019373 11.032941 1.398951 9.210000 27 C 8.126279 3.764533 9.687887 1.398626 8.015478 28 C 9.991230 4.399000 12.128454 2.417414 10.087847 29 C 9.296260 4.943702 10.913596 2.418030 9.005902 30 C 10.170404 5.203059 12.078940 2.792512 9.998619 31 C 11.424579 6.606479 13.343505 4.219359 11.110376 32 H 4.767751 4.222082 4.827322 5.677456 5.908664 33 H 3.239185 3.779420 6.088763 4.654229 3.879717 34 H 2.642705 4.402553 5.188256 5.930548 4.126456 35 H 6.314928 4.844165 5.705701 4.822754 6.493043 36 H 5.973255 5.788577 4.299591 6.342468 6.424443 37 H 6.864153 4.693257 5.910820 5.330217 7.510003 38 H 3.744633 5.589158 5.043351 5.593855 3.222448 39 H 4.669773 7.182500 3.363347 7.317105 4.217490 40 H 4.587826 8.500844 2.156269 9.957266 5.816606 41 H 5.637123 9.353547 2.136792 9.739875 5.278690 42 H 1.077124 6.819313 4.894618 8.231675 3.143079 43 H 7.507761 1.076271 9.767087 2.938355 8.439190 44 H 3.127448 8.503150 5.729775 8.726129 1.077030 45 H 9.005008 2.721330 11.277820 2.156389 9.523223 46 H 7.544277 4.025675 8.785916 2.139168 7.330800 47 H 10.825742 5.057555 13.115261 3.397044 10.980262 48 H 9.665388 5.881907 11.063424 3.397907 9.161361 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700693 4.999848 6.808009 6.231115 7.041185 34 H 6.923214 6.443532 8.159200 7.755385 8.531017 35 H 6.172961 4.573606 7.098132 5.754568 6.922986 36 H 7.650979 6.267274 8.691246 7.496013 8.627386 37 H 6.514724 5.462707 7.588455 6.702711 7.674109 38 H 6.891056 5.291600 7.754822 6.369179 7.531030 39 H 8.694445 6.920964 9.574786 7.990976 9.265927 40 H 11.121558 10.208016 12.351327 11.532247 12.544067 41 H 11.112947 9.385139 12.036478 10.454510 11.740948 42 H 9.187463 8.623239 10.347427 9.848518 10.652745 43 H 2.910399 4.307467 4.243383 5.305603 5.282746 44 H 9.823154 8.485895 10.599467 9.368202 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358930 3.320351 0.000000 34 H 9.900599 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684680 0.000000 36 H 9.896342 2.503583 4.718171 4.514449 1.770872 37 H 8.971592 2.478919 4.893474 4.822191 1.768347 38 H 8.703055 4.021760 2.542107 3.481320 3.451791 39 H 10.411928 4.275012 4.487697 4.651915 3.447654 40 H 13.897052 4.515765 6.118435 4.701825 6.461005 41 H 12.878490 5.762689 6.552193 6.205034 5.489083 42 H 11.953078 4.685811 3.631673 2.541023 6.706776 43 H 6.615914 5.155743 4.595143 5.162650 5.902278 44 H 11.418277 6.842989 4.766720 5.174416 7.102118 45 H 4.570566 6.835338 5.862793 6.895520 6.658322 46 H 4.585395 5.543560 4.556052 5.982321 3.686150 47 H 2.667186 8.938091 7.672382 8.974652 8.124950 48 H 2.667297 8.013400 6.747012 8.315296 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791240 0.000000 39 H 3.055456 4.604980 2.384969 0.000000 40 H 4.984578 6.186029 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207924 6.989135 4.556787 5.337889 4.230137 43 H 6.830526 5.666494 6.564189 8.234042 9.338802 44 H 7.101548 8.264568 3.739658 4.574161 6.584465 45 H 7.985995 6.764696 7.383919 9.193942 11.159244 46 H 5.410245 4.809993 4.430567 5.916691 9.453748 47 H 9.686112 8.518110 8.764766 10.624366 13.251027 48 H 7.716472 7.080960 6.490648 7.973163 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392408 7.465836 0.000000 44 H 5.474072 4.155702 9.290456 0.000000 45 H 11.551910 9.162459 2.247664 10.213662 0.000000 46 H 8.373052 8.100884 4.775003 7.773788 4.281633 47 H 13.082139 11.137037 4.691922 11.499559 2.448973 48 H 10.396487 10.303182 6.323592 9.414983 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653856865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255662026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003475 -0.000001990 2 9 0.000000473 -0.000003478 -0.000000850 3 9 0.000000160 -0.000000132 -0.000000618 4 8 -0.000000190 0.000001356 0.000000612 5 7 -0.000000754 -0.000001832 0.000002788 6 7 0.000000265 0.000000100 -0.000001423 7 7 -0.000000413 0.000000468 0.000004508 8 7 -0.000000477 -0.000001671 0.000005652 9 7 -0.000000370 0.000005089 0.000000485 10 6 0.000000012 -0.000000252 0.000000012 11 6 0.000000555 -0.000000735 -0.000001922 12 6 -0.000000220 -0.000001926 0.000001315 13 6 0.000000146 -0.000000311 -0.000000126 14 6 0.000000673 0.000001082 -0.000003125 15 6 0.000000483 -0.000000836 -0.000001767 16 6 0.000000279 -0.000001842 -0.000000595 17 6 -0.000000151 0.000001369 0.000000018 18 6 0.000000430 -0.000000688 -0.000001429 19 6 0.000000189 -0.000001858 -0.000000801 20 6 -0.000000050 0.000001436 -0.000000048 21 6 -0.000001019 -0.000003256 0.000003548 22 6 0.000000420 -0.000002304 -0.000001682 23 6 0.000000114 -0.000000205 -0.000000416 24 6 0.000000180 0.000000552 -0.000000970 25 6 -0.000001804 -0.000001534 0.000004505 26 6 0.000000201 -0.000000072 -0.000001031 27 6 -0.000000026 0.000002436 -0.000000442 28 6 0.000000075 0.000001049 -0.000000647 29 6 -0.000000180 0.000003644 -0.000000179 30 6 -0.000000091 0.000002917 -0.000000167 31 6 -0.000000352 0.000004122 0.000000185 32 1 0.000000655 -0.000001866 -0.000002434 33 1 -0.000000276 -0.000001685 0.000001653 34 1 -0.000000024 -0.000003208 0.000000842 35 1 0.000000476 0.000002230 -0.000002634 36 1 0.000000666 0.000001318 -0.000003277 37 1 0.000001005 0.000000726 -0.000004507 38 1 -0.000000543 0.000001410 0.000001938 39 1 -0.000000255 0.000002600 0.000000434 40 1 0.000000444 -0.000003098 -0.000001087 41 1 -0.000000191 0.000002701 0.000000188 42 1 -0.000000479 -0.000004360 0.000003131 43 1 0.000000602 -0.000003413 -0.000001643 44 1 -0.000001464 0.000000410 0.000006320 45 1 0.000000399 -0.000001534 -0.000001331 46 1 -0.000000059 0.000002980 -0.000000502 47 1 0.000000112 0.000000516 -0.000000668 48 1 -0.000000338 0.000005057 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000072 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= 1.91D-11 DEPred=-2.01D-11 R=-9.49D-01 Trust test=-9.49D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.51727772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.123756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568451 2.601301 2 9 0 -3.556838 -0.948630 1.732521 3 9 0 -6.924166 -0.956238 -1.508443 4 8 0 -0.782459 0.317865 -1.213058 5 7 0 -2.185516 1.986130 0.811771 6 7 0 1.563810 -1.043260 0.235931 7 7 0 -1.977163 2.728116 -0.296797 8 7 0 -3.799982 3.456476 0.806322 9 7 0 8.661248 0.770474 -1.745188 10 6 0 -1.503146 -0.183676 -0.114876 11 6 0 -0.863790 -1.545505 0.272740 12 6 0 -1.377442 0.813516 1.056467 13 6 0 -2.968397 -0.395095 -0.486709 14 6 0 -0.773884 -2.473139 -0.935629 15 6 0 0.492090 -1.363910 0.888207 16 6 0 -3.929420 -0.769891 0.444906 17 6 0 -3.407399 -0.218020 -1.795944 18 6 0 2.656646 -0.934456 1.064375 19 6 0 -5.260752 -0.965005 0.137142 20 6 0 -4.734530 -0.403550 -2.158107 21 6 0 -3.281061 2.423675 1.445407 22 6 0 2.397082 -1.182590 2.384955 23 6 0 -5.637960 -0.774186 -1.180003 24 6 0 3.953441 -0.572927 0.482733 25 6 0 -2.970376 3.596936 -0.251961 26 6 0 5.120805 -0.537403 1.252838 27 6 0 4.031231 -0.254639 -0.876972 28 6 0 6.331905 -0.191549 0.686071 29 6 0 5.237729 0.091876 -1.455182 30 6 0 6.396811 0.125700 -0.674844 31 6 0 7.646042 0.481594 -1.265315 32 1 0 -1.518437 -1.986325 1.025286 33 1 0 -0.334416 1.113624 1.139832 34 1 0 -1.701175 0.378220 1.996736 35 1 0 -0.098826 -2.050051 -1.675080 36 1 0 -1.754764 -2.608263 -1.388273 37 1 0 -0.394643 -3.447280 -0.632345 38 1 0 -1.022492 1.255017 -1.303295 39 1 0 -2.679147 0.066377 -2.540514 40 1 0 -5.972093 -1.251212 0.896122 41 1 0 -5.068061 -0.265309 -3.175533 42 1 0 -3.649188 1.970922 2.350777 43 1 0 3.071655 -1.160826 3.223309 44 1 0 -3.091760 4.355834 -1.006503 45 1 0 5.088275 -0.786938 2.303820 46 1 0 3.129386 -0.282493 -1.469861 47 1 0 7.228770 -0.167824 1.287726 48 1 0 5.289330 0.337106 -2.506082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941981 3.367659 6.041169 2.975165 0.000000 6 N 2.557707 5.335707 8.665804 3.075258 4.854507 7 N 5.853851 4.486866 6.286126 2.841858 1.350139 8 N 7.008942 4.507984 5.881386 4.799397 2.183677 9 N 9.329282 12.819182 15.682561 9.469511 11.210181 10 C 3.787833 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544493 2.883050 6.362149 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145840 6.360430 2.804772 4.993115 15 C 1.743645 4.156819 7.804549 2.977945 4.289310 16 C 5.209070 1.352301 3.580335 3.719599 3.281988 17 C 6.196670 3.606410 3.604895 2.741759 3.626494 18 C 2.533757 6.249320 9.920273 4.310737 5.660403 19 C 6.519260 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585654 21 C 5.786129 3.395723 5.781112 4.212467 1.339089 22 C 1.710648 5.994128 10.104230 5.030562 5.789292 23 C 7.460997 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622822 11.064991 5.108617 6.659116 25 C 6.973058 4.994425 6.159756 4.057461 2.083801 26 C 4.693866 8.700614 12.364523 6.454507 7.742421 27 C 4.962487 8.054184 10.995987 4.859252 6.820619 28 C 6.064791 9.972736 13.458234 7.381082 8.792300 29 C 6.276921 9.412147 12.207091 6.029292 7.989483 30 C 6.749111 10.296830 13.390814 7.201980 8.906602 31 C 8.172086 11.684909 14.643000 8.430254 10.160583 32 H 2.789243 2.394175 6.058281 3.295624 4.033731 33 H 3.239404 3.871457 7.397465 2.523899 2.072550 34 H 3.183858 2.296481 6.430139 3.339230 2.055263 35 H 4.385291 4.978224 6.914438 2.507558 5.179716 36 H 4.821291 3.967519 5.428291 3.088414 5.112161 37 H 3.909526 4.672829 7.043261 3.829354 5.900394 38 H 5.132303 4.527157 6.305671 0.971603 2.522033 39 H 6.390079 4.478773 4.486769 2.328692 3.894475 40 H 6.937041 2.573825 2.602957 5.817469 4.982536 41 H 8.298029 5.180707 2.588764 4.749504 5.410789 42 H 5.647610 2.985725 5.846992 4.863296 2.123937 43 H 2.442976 6.797381 11.061092 6.059874 6.584580 44 H 7.926615 5.987979 6.569428 4.656256 3.121360 45 H 4.423412 8.665478 12.603998 6.932139 7.926169 46 H 4.890311 7.443426 10.076177 3.965970 6.212945 47 H 6.762499 10.822977 14.448036 8.406522 9.669272 48 H 7.097244 9.893107 12.322236 6.207971 8.342706 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588682 10.913570 13.000272 0.000000 10 C 3.204399 2.955727 4.401678 10.338435 0.000000 11 C 2.479283 4.452843 5.824581 10.008104 1.553577 12 C 3.573773 2.420059 3.593955 10.422400 1.543451 13 C 4.635000 3.282233 4.147054 11.755466 1.526407 14 C 2.980256 5.376713 6.881279 10.009902 2.539114 15 C 1.294938 4.924035 6.454820 8.844519 2.525885 16 C 5.503996 4.074001 4.243766 12.872224 2.558087 17 C 5.433458 3.601768 4.519716 12.109168 2.540345 18 C 1.375662 6.061304 7.812484 6.845121 4.388413 19 C 6.825726 4.960786 4.704375 14.155464 3.846244 20 C 6.768289 4.568903 4.955908 13.453464 3.829488 21 C 6.079083 2.197296 1.320752 12.471236 3.520475 22 C 2.309125 6.451313 7.900419 7.753213 4.739068 23 C 7.344574 5.142723 5.022166 14.393497 4.310439 24 C 2.447950 6.832028 8.743932 5.378830 5.502998 25 C 6.506020 1.320352 1.352012 12.062889 4.057658 26 C 3.733926 7.965308 9.784216 4.820108 6.772923 27 C 2.819334 6.733070 8.828009 4.820966 5.587053 28 C 4.864439 8.861777 10.769293 3.501764 7.875888 29 C 4.200723 7.768287 9.905309 3.502154 6.878354 30 C 5.055084 8.777182 10.828781 2.586319 7.925818 31 C 6.447671 9.929299 12.006376 1.159471 9.245201 32 H 3.318538 4.917752 5.905715 10.904194 2.133013 33 H 3.012050 2.714610 4.196466 9.453204 2.150165 34 H 3.972551 3.295220 3.911232 11.024322 2.194048 35 H 2.725794 5.315890 7.083625 9.203216 2.808862 36 H 4.012507 5.451396 6.766108 10.956120 2.750177 37 H 3.220055 6.383767 7.831216 10.051718 3.485350 38 H 3.786853 2.023476 4.124482 9.705920 1.926968 39 H 5.190628 3.551324 4.893910 11.390033 2.707253 40 H 7.567624 5.763469 5.185408 15.006613 4.704597 41 H 7.498335 5.177004 5.595970 13.842423 4.699245 42 H 6.382258 3.221592 2.148243 13.029384 3.915001 43 H 3.348409 7.280493 8.624424 7.723952 5.746921 44 H 7.236586 2.096538 2.144005 12.309901 4.891405 45 H 4.094352 8.308985 9.962438 5.620155 7.047046 46 H 2.437114 6.042905 8.196160 5.637911 4.827640 47 H 5.827901 9.779897 11.618978 3.482954 8.843862 48 H 4.827375 7.962399 10.164550 3.483763 7.219890 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537177 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396513 5.859853 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792989 2.523421 3.431660 5.994503 5.375215 22 C 3.902108 4.471728 6.136364 4.769363 2.429429 23 C 5.049564 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538023 6.991658 5.288682 3.573655 25 C 5.581910 3.463647 3.998927 6.491363 6.156187 26 C 6.147539 6.640087 8.275352 6.579044 4.716044 27 C 5.191282 5.842335 7.011906 5.292856 4.107537 28 C 7.333626 7.783404 9.376165 7.637265 5.959759 29 C 6.549448 7.112639 8.277414 6.556579 5.489251 30 C 7.510470 7.994344 9.381564 7.631568 6.287113 31 C 8.882116 9.323310 10.679004 8.929407 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519310 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426807 2.678848 3.754482 3.735695 39 H 3.715923 3.897554 2.124791 3.557361 4.884525 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586179 5.717899 3.413973 5.322748 6.973966 42 H 4.943879 2.859311 3.756705 6.230371 5.514562 43 H 4.933716 5.328009 7.129712 5.814387 3.485412 44 H 6.436312 4.443281 4.780870 7.211965 7.010661 45 H 6.334650 6.776639 8.535254 6.906679 4.843736 46 H 4.536222 5.281578 6.177558 4.507755 3.699362 47 H 8.271500 8.665067 10.352897 8.619760 6.853692 48 H 7.009063 7.573940 8.532528 6.864864 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742948 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408847 4.183405 6.832173 4.136894 4.805319 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885411 7.713643 1.466523 9.229003 9.082045 25 C 4.524883 4.138691 7.343679 5.119427 4.769646 26 C 9.089190 9.062414 2.503048 10.450088 10.429769 27 C 8.086087 7.495271 2.473957 9.374113 8.860138 28 C 10.280439 10.050630 3.768628 11.631391 11.428048 29 C 9.401574 8.657390 3.750135 10.671017 10.009271 30 C 10.425304 9.874085 4.258832 11.736598 11.242193 31 C 11.767854 11.088264 5.685660 13.063111 12.444240 32 H 2.762136 3.828110 4.305725 3.979550 4.793998 33 H 4.117596 4.453682 3.625848 5.440117 5.704316 34 H 2.948120 4.201325 4.645752 4.234729 5.203376 35 H 4.561425 3.783861 4.042498 5.577360 4.943078 36 H 3.386633 2.934393 5.317673 4.161627 3.785816 37 H 4.563281 4.567143 4.301570 5.516595 5.516055 38 H 3.950530 2.846107 4.892413 4.996619 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350064 4.695234 7.061132 4.014597 5.210193 43 H 7.542373 8.249844 2.210084 8.887732 9.511552 44 H 5.392709 4.652202 8.082070 5.858650 5.164941 45 H 9.207316 9.450303 2.733278 10.574903 10.795521 46 H 7.330118 6.545232 2.659114 8.569872 7.894904 47 H 11.206160 11.074278 4.641328 12.567716 12.451902 48 H 9.742644 8.743315 4.614765 10.953828 10.057207 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761730 8.799865 0.000000 24 C 7.889511 2.532270 9.736537 0.000000 25 C 2.086654 7.655508 5.204227 8.115834 0.000000 26 C 8.910467 3.019374 11.032941 1.398951 9.210016 27 C 8.126280 3.764532 9.687880 1.398626 8.015471 28 C 9.991252 4.399000 12.128453 2.417414 10.087862 29 C 9.296262 4.943702 10.913588 2.418030 9.005897 30 C 10.170416 5.203059 12.078935 2.792511 9.998625 31 C 11.424591 6.606479 13.343499 4.219359 11.110382 32 H 4.767751 4.222082 4.827324 5.677455 5.908662 33 H 3.239186 3.779420 6.088763 4.654240 3.879718 34 H 2.642705 4.402562 5.188255 5.930562 4.126456 35 H 6.314925 4.844165 5.705693 4.822750 6.493037 36 H 5.973251 5.788577 4.299584 6.342464 6.424438 37 H 6.864152 4.693256 5.910815 5.330210 7.509999 38 H 3.744631 5.589151 5.043353 5.593852 3.222443 39 H 4.669767 7.182497 3.363347 7.317099 4.217480 40 H 4.587828 8.500849 2.156269 9.957268 5.816609 41 H 5.637118 9.353545 2.136792 9.739869 5.278683 42 H 1.077124 6.819325 4.894613 8.231690 3.143080 43 H 7.507768 1.076271 9.767089 2.938355 8.439190 44 H 3.127449 8.503147 5.729776 8.726130 1.077030 45 H 9.005038 2.721331 11.277824 2.156388 9.523247 46 H 7.544268 4.025674 8.785906 2.139168 7.330781 47 H 10.825769 5.057555 13.115262 3.397043 10.980283 48 H 9.665384 5.881906 11.063413 3.397907 9.161348 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491156 8.366734 33 H 5.700710 4.999852 6.808026 6.231121 7.041197 34 H 6.923233 6.443538 8.159219 7.755393 8.531030 35 H 6.172954 4.573605 7.098125 5.754566 6.922981 36 H 7.650972 6.267273 8.691239 7.496011 8.627381 37 H 6.514711 5.462707 7.588442 6.702708 7.674101 38 H 6.891058 5.291591 7.754824 6.369171 7.531027 39 H 8.694441 6.920954 9.574781 7.990965 9.265919 40 H 11.121562 10.208012 12.351331 11.532243 12.544066 41 H 11.112943 9.385128 12.036473 10.454497 11.740938 42 H 9.187488 8.623243 10.347451 9.848525 10.652761 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823167 8.485884 10.599479 9.368193 10.394085 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358942 3.320348 0.000000 34 H 9.900613 2.562847 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684683 0.000000 36 H 9.896337 2.503582 4.718172 4.514448 1.770872 37 H 8.971584 2.478920 4.893474 4.822193 1.768347 38 H 8.703052 4.021760 2.542107 3.481320 3.451791 39 H 10.411919 4.275015 4.487698 4.651914 3.447651 40 H 13.897051 4.515765 6.118435 4.701823 6.460997 41 H 12.878479 5.762692 6.552193 6.205032 5.489077 42 H 11.953094 4.685812 3.631675 2.541023 6.706774 43 H 6.615913 5.155744 4.595141 5.162659 5.902278 44 H 11.418280 6.842988 4.766720 5.174416 7.102112 45 H 4.570566 6.835336 5.862814 6.895544 6.658312 46 H 4.585395 5.543560 4.556048 5.982321 3.686154 47 H 2.667186 8.938089 7.672403 8.974674 8.124941 48 H 2.667297 8.013400 6.747013 8.315300 5.951581 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791239 0.000000 39 H 3.055460 4.604981 2.384970 0.000000 40 H 4.984568 6.186023 5.968012 4.938623 0.000000 41 H 4.434148 6.199483 4.709915 2.494029 4.285751 42 H 6.207920 6.989135 4.556785 5.337883 4.230137 43 H 6.830526 5.666494 6.564182 8.234039 9.338808 44 H 7.101545 8.264564 3.739654 4.574153 6.584472 45 H 7.985986 6.764679 7.383924 9.193942 11.159252 46 H 5.410248 4.809999 4.430551 5.916677 9.453741 47 H 9.686103 8.518094 8.764770 10.624362 13.251032 48 H 7.716473 7.080961 6.490636 7.973149 11.870863 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392406 7.465848 0.000000 44 H 5.474068 4.155702 9.290453 0.000000 45 H 11.551908 9.162492 2.247667 10.213682 0.000000 46 H 8.373038 8.100878 4.775002 7.773766 4.281633 47 H 13.082135 11.137068 4.691923 11.499578 2.448973 48 H 10.396472 10.303181 6.323591 9.414965 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652473433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254278598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003072 -0.000002099 2 9 0.000000351 -0.000003476 -0.000000889 3 9 0.000000145 -0.000000147 -0.000000617 4 8 -0.000000286 0.000001452 0.000000609 5 7 -0.000000424 -0.000001665 0.000003243 6 7 0.000000310 0.000000218 -0.000001404 7 7 -0.000001592 -0.000001155 0.000003166 8 7 -0.000001881 -0.000003227 0.000004365 9 7 -0.000000382 0.000005085 0.000000486 10 6 0.000000001 -0.000000390 0.000000024 11 6 0.000000455 -0.000000646 -0.000001866 12 6 -0.000000183 -0.000001862 0.000001383 13 6 0.000000018 -0.000000226 -0.000000169 14 6 0.000000668 0.000000988 -0.000003152 15 6 0.000000466 -0.000001286 -0.000001749 16 6 0.000000232 -0.000001831 -0.000000585 17 6 -0.000000084 0.000001347 0.000000147 18 6 0.000000329 -0.000000484 -0.000001229 19 6 0.000000329 -0.000001846 -0.000000734 20 6 -0.000000076 0.000001433 -0.000000036 21 6 -0.000000296 -0.000002574 0.000003934 22 6 0.000000599 -0.000002703 -0.000001633 23 6 0.000000123 -0.000000163 -0.000000464 24 6 0.000000173 0.000000633 -0.000000967 25 6 -0.000000209 0.000000642 0.000006360 26 6 0.000000302 -0.000000094 -0.000000956 27 6 -0.000000004 0.000002467 -0.000000615 28 6 0.000000111 0.000001113 -0.000000732 29 6 -0.000000060 0.000003593 -0.000000086 30 6 -0.000000065 0.000002934 -0.000000249 31 6 -0.000000460 0.000004097 0.000000254 32 1 0.000000682 -0.000001870 -0.000002448 33 1 -0.000000301 -0.000001624 0.000001664 34 1 0.000000045 -0.000003269 0.000000738 35 1 0.000000483 0.000002242 -0.000002633 36 1 0.000000683 0.000001326 -0.000003255 37 1 0.000001004 0.000000730 -0.000004507 38 1 -0.000000516 0.000001496 0.000001892 39 1 -0.000000240 0.000002591 0.000000430 40 1 0.000000435 -0.000003098 -0.000001090 41 1 -0.000000209 0.000002703 0.000000172 42 1 -0.000000451 -0.000004320 0.000003063 43 1 0.000000591 -0.000003417 -0.000001713 44 1 -0.000001513 0.000000338 0.000006244 45 1 0.000000384 -0.000001512 -0.000001331 46 1 -0.000000075 0.000002949 -0.000000490 47 1 0.000000109 0.000000546 -0.000000662 48 1 -0.000000346 0.000005036 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000877 RMS 0.000000101 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= -1.23D-11 DEPred=-2.12D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.16851210D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.31890. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 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0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 -0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 -0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 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0.00000 -0.00183 D100 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13921 0.00000 -0.00000 0.00000 0.00000 -3.13921 D102 0.00845 -0.00000 -0.00000 0.00001 0.00001 0.00846 D103 0.00261 0.00000 -0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D109 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00001 -0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13858 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.355746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744627 -1.568396 2.601323 2 9 0 -3.556853 -0.948642 1.732514 3 9 0 -6.924149 -0.956250 -1.508484 4 8 0 -0.782451 0.317876 -1.213034 5 7 0 -2.185536 1.986131 0.811781 6 7 0 1.563816 -1.043264 0.235941 7 7 0 -1.977168 2.728123 -0.296780 8 7 0 -3.800017 3.456459 0.806306 9 7 0 8.661248 0.770440 -1.745222 10 6 0 -1.503146 -0.183671 -0.114860 11 6 0 -0.863786 -1.545497 0.272761 12 6 0 -1.377458 0.813520 1.056486 13 6 0 -2.968392 -0.395095 -0.486708 14 6 0 -0.773880 -2.473136 -0.935605 15 6 0 0.492094 -1.363895 0.888224 16 6 0 -3.929422 -0.769900 0.444896 17 6 0 -3.407383 -0.218015 -1.795947 18 6 0 2.656652 -0.934443 1.064381 19 6 0 -5.260751 -0.965018 0.137117 20 6 0 -4.734508 -0.403549 -2.158123 21 6 0 -3.281098 2.423662 1.445397 22 6 0 2.397089 -1.182546 2.384968 23 6 0 -5.637946 -0.774194 -1.180030 24 6 0 3.953446 -0.572927 0.482730 25 6 0 -2.970386 3.596937 -0.251955 26 6 0 5.120822 -0.537447 1.252820 27 6 0 4.031224 -0.254606 -0.876967 28 6 0 6.331921 -0.191600 0.686045 29 6 0 5.237720 0.091899 -1.455186 30 6 0 6.396813 0.125682 -0.674864 31 6 0 7.646043 0.481567 -1.265343 32 1 0 -1.518430 -1.986316 1.025309 33 1 0 -0.334436 1.113634 1.139861 34 1 0 -1.701199 0.378222 1.996751 35 1 0 -0.098832 -2.050045 -1.675062 36 1 0 -1.754762 -2.608272 -1.388241 37 1 0 -0.394626 -3.447272 -0.632319 38 1 0 -1.022483 1.255028 -1.303269 39 1 0 -2.679124 0.066388 -2.540508 40 1 0 -5.972098 -1.251232 0.896090 41 1 0 -5.068031 -0.265304 -3.175552 42 1 0 -3.649240 1.970900 2.350757 43 1 0 3.071661 -1.160760 3.223321 44 1 0 -3.091762 4.355838 -1.006496 45 1 0 5.088302 -0.787013 2.303795 46 1 0 3.129370 -0.282430 -1.469845 47 1 0 7.228795 -0.167909 1.287687 48 1 0 5.289311 0.337155 -2.506081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431891 0.000000 3 F 8.722119 4.673629 0.000000 4 O 4.520985 4.240004 6.279422 0.000000 5 N 4.941961 3.367663 6.041166 2.975163 0.000000 6 N 2.557707 5.335723 8.665802 3.075255 4.854530 7 N 5.853823 4.486874 6.286131 2.841859 1.350139 8 N 7.008926 4.507982 5.881364 4.799390 2.183677 9 N 9.329281 12.819201 15.682541 9.469503 11.210214 10 C 3.787822 2.866302 5.650339 1.406036 2.456087 11 C 2.830144 3.120854 6.344135 2.384609 3.809195 12 C 3.544473 2.883053 6.362148 2.398002 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954021 4.145827 6.360420 2.804780 4.993115 15 C 1.743646 4.156830 7.804553 2.977936 4.289314 16 C 5.209080 1.352301 3.580336 3.719599 3.281989 17 C 6.196668 3.606411 3.604895 2.741758 3.626488 18 C 2.533757 6.249340 9.920275 4.310725 5.660418 19 C 6.519275 2.334272 2.339866 4.850144 4.315252 20 C 7.350519 4.101348 2.349901 4.127034 4.585648 21 C 5.786118 3.395720 5.781093 4.212461 1.339089 22 C 1.710648 5.994150 10.104239 5.030541 5.789289 23 C 7.461008 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622842 11.064987 5.108607 6.659140 25 C 6.973033 4.994433 6.159758 4.057460 2.083800 26 C 4.693868 8.700646 12.364526 6.454505 7.742469 27 C 4.962485 8.054191 10.995967 4.859232 6.820621 28 C 6.064792 9.972766 13.458233 7.381080 8.792348 29 C 6.276920 9.412156 12.207068 6.029275 7.989492 30 C 6.749111 10.296850 13.390800 7.201971 8.906632 31 C 8.172086 11.684927 14.642982 8.430245 10.160615 32 H 2.789248 2.394175 6.058295 3.295625 4.033728 33 H 3.239372 3.871459 7.397463 2.523898 2.072549 34 H 3.183849 2.296485 6.430139 3.339230 2.055263 35 H 4.385303 4.978210 6.914412 2.507559 5.179714 36 H 4.821298 3.967495 5.428277 3.088434 5.112162 37 H 3.909542 4.672822 7.043261 3.829357 5.900394 38 H 5.132275 4.527160 6.305674 0.971603 2.522032 39 H 6.390071 4.478773 4.486769 2.328691 3.894469 40 H 6.937061 2.573825 2.602958 5.817469 4.982538 41 H 8.298032 5.180707 2.588763 4.749503 5.410783 42 H 5.647608 2.985714 5.846963 4.863288 2.123937 43 H 2.442976 6.797404 11.061103 6.059850 6.584569 44 H 7.926587 5.987988 6.569433 4.656255 3.121360 45 H 4.423414 8.665518 12.604011 6.932143 7.926232 46 H 4.890308 7.443421 10.076148 3.965937 6.212922 47 H 6.762502 10.823013 14.448040 8.406524 9.669332 48 H 7.097242 9.893108 12.322203 6.207949 8.342701 6 7 8 9 10 6 N 0.000000 7 N 5.200549 0.000000 8 N 7.024494 2.251677 0.000000 9 N 7.588681 10.913589 13.000313 0.000000 10 C 3.204406 2.955729 4.401671 10.338439 0.000000 11 C 2.479283 4.452845 5.824576 10.008102 1.553577 12 C 3.573798 2.420059 3.593954 10.422430 1.543450 13 C 4.635003 3.282238 4.147041 11.755461 1.526406 14 C 2.980248 5.376718 6.881269 10.009891 2.539114 15 C 1.294938 4.924033 6.454823 8.844518 2.525884 16 C 5.504003 4.074008 4.243757 12.872228 2.558086 17 C 5.433453 3.601770 4.519695 12.109148 2.540344 18 C 1.375662 6.061307 7.812503 6.845121 4.388415 19 C 6.825731 4.960793 4.704361 14.155461 3.846243 20 C 6.768284 4.568905 4.955883 13.453439 3.829487 21 C 6.079108 2.197296 1.320751 12.471281 3.520469 22 C 2.309125 6.451296 7.900421 7.753213 4.739063 23 C 7.344573 5.142728 5.022145 14.393481 4.310438 24 C 2.447949 6.832039 8.743961 5.378829 5.503002 25 C 6.506035 1.320352 1.352013 12.062913 4.057658 26 C 3.733924 7.965342 9.784275 4.820108 6.772936 27 C 2.819335 6.733058 8.828009 4.820966 5.587047 28 C 4.864437 8.861811 10.769353 3.501763 7.875899 29 C 4.200724 7.768281 9.905317 3.502154 6.878349 30 C 5.055083 8.777198 10.828817 2.586319 7.925822 31 C 6.447670 9.929316 12.006415 1.159471 9.245205 32 H 3.318538 4.917753 5.905709 10.904192 2.133014 33 H 3.012082 2.714605 4.196468 9.453243 2.150165 34 H 3.972580 3.295220 3.911233 11.024360 2.194049 35 H 2.725791 5.315891 7.083611 9.203209 2.808857 36 H 4.012502 5.451409 6.766096 10.956112 2.750181 37 H 3.220035 6.383771 7.831209 10.051692 3.485351 38 H 3.786853 2.023476 4.124476 9.705916 1.926969 39 H 5.190619 3.551322 4.893889 11.390005 2.707253 40 H 7.567631 5.763477 5.185397 15.006616 4.704597 41 H 7.498326 5.177004 5.595942 13.842389 4.699245 42 H 6.382286 3.221592 2.148243 13.029439 3.914992 43 H 3.348409 7.280466 8.624420 7.723952 5.746913 44 H 7.236598 2.096538 2.144005 12.309916 4.891406 45 H 4.094349 8.309034 9.962517 5.620155 7.047064 46 H 2.437116 6.042867 8.196130 5.637912 4.827623 47 H 5.827899 9.779943 11.619056 3.482953 8.843878 48 H 4.827375 7.962378 10.164539 3.483763 7.219880 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515867 2.524533 0.000000 14 C 1.526023 3.890352 3.055429 0.000000 15 C 1.500062 2.874835 3.847594 2.481826 0.000000 16 C 3.166908 3.064928 1.389943 3.842427 4.483211 17 C 3.537181 3.649799 1.392184 3.572267 4.870702 18 C 3.659717 4.396531 5.859854 4.258646 2.213768 19 C 4.437190 4.369027 2.443129 4.853572 5.815367 20 C 4.711235 4.804660 2.431639 4.632960 6.125347 21 C 4.792985 2.523421 3.431648 5.994493 5.375222 22 C 3.902109 4.471727 6.136365 4.769367 2.429430 23 C 5.049566 5.067011 2.784050 5.158032 6.496370 24 C 4.918913 5.538048 6.991658 5.288675 3.573655 25 C 5.581911 3.463647 3.998929 6.491364 6.156187 26 C 6.147537 6.640128 8.275361 6.579028 4.716043 27 C 5.191281 5.842343 7.011894 5.292857 4.107537 28 C 7.333624 7.783445 9.376171 7.637248 5.959759 29 C 6.549446 7.112652 8.277402 6.556577 5.489250 30 C 7.510468 7.994372 9.381560 7.631558 6.287112 31 C 8.882114 9.323339 10.679000 8.929395 7.695620 32 H 1.090509 2.803556 2.630697 2.153261 2.109126 33 H 2.846586 1.088539 3.443794 4.167204 2.623856 34 H 2.715529 1.085537 2.893331 4.193909 3.012364 35 H 2.152612 4.158875 3.519293 1.086965 2.718535 36 H 2.163852 4.222287 2.680263 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727414 38 H 3.217453 2.426805 2.678851 3.754489 3.735686 39 H 3.715926 3.897551 2.124791 3.557365 4.884520 40 H 5.154608 5.039806 3.415750 5.645319 6.465179 41 H 5.586183 5.717896 3.413973 5.322746 6.973964 42 H 4.943872 2.859311 3.756686 6.230355 5.514573 43 H 4.933717 5.328003 7.129712 5.814394 3.485413 44 H 6.436314 4.443281 4.780874 7.211968 7.010658 45 H 6.334647 6.776691 8.535270 6.906657 4.843734 46 H 4.536222 5.281567 6.177536 4.507767 3.699362 47 H 8.271498 8.665117 10.352908 8.619739 6.853691 48 H 7.009061 7.573943 8.532509 6.864868 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617190 6.742941 0.000000 19 C 1.380302 2.780238 7.971576 0.000000 20 C 2.749197 1.388113 8.080571 2.420807 0.000000 21 C 3.408836 4.183386 6.832197 4.136880 4.805298 22 C 6.630151 7.218189 1.368531 7.983900 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885420 7.713633 1.466522 9.229009 9.082034 25 C 4.524889 4.138688 7.343685 5.119432 4.769643 26 C 9.089208 9.062411 2.503048 10.450104 10.429765 27 C 8.086083 7.495247 2.473956 9.374105 8.860113 28 C 10.280455 10.050623 3.768628 11.631403 11.428039 29 C 9.401569 8.657365 3.750135 10.671007 10.009242 30 C 10.425309 9.874067 4.258831 11.736598 11.242173 31 C 11.767858 11.088245 5.685660 13.063110 12.444217 32 H 2.762143 3.828122 4.305726 3.979560 4.794012 33 H 4.117597 4.453679 3.625868 5.440117 5.704313 34 H 2.948121 4.201324 4.645779 4.234731 5.203375 35 H 4.561405 3.783841 4.042500 5.577337 4.943055 36 H 3.386613 2.934400 5.317671 4.161605 3.785817 37 H 4.563277 4.567147 4.301558 5.516592 5.516059 38 H 3.950533 2.846109 4.892401 4.996623 4.154610 39 H 3.342941 1.079637 6.516700 3.859828 2.142817 40 H 2.146574 3.859063 8.636203 1.078875 3.402707 41 H 3.828666 2.159468 8.837166 3.391242 1.079588 42 H 3.350044 4.695210 7.061165 4.014572 5.210165 43 H 7.542386 8.249837 2.210084 8.887747 9.511550 44 H 5.392717 4.652202 8.082071 5.858658 5.164942 45 H 9.207343 9.450307 2.733278 10.574927 10.795525 46 H 7.330102 6.545198 2.659114 8.569853 7.894870 47 H 11.206181 11.074275 4.641329 12.567734 12.451897 48 H 9.742632 8.743282 4.614765 10.953810 10.057170 21 22 23 24 25 21 C 0.000000 22 C 6.791858 0.000000 23 C 4.761711 8.799872 0.000000 24 C 7.889544 2.532270 9.736534 0.000000 25 C 2.086653 7.655495 5.204228 8.115848 0.000000 26 C 8.910529 3.019377 11.032946 1.398951 9.210056 27 C 8.126288 3.764530 9.687862 1.398626 8.015458 28 C 9.991314 4.399002 12.128453 2.417414 10.087903 29 C 9.296277 4.943700 10.913567 2.418030 9.005891 30 C 10.170457 5.203059 12.078924 2.792511 9.998644 31 C 11.424634 6.606479 13.343485 4.219359 11.110403 32 H 4.767744 4.222085 4.827336 5.677455 5.908663 33 H 3.239189 3.779412 6.088762 4.654271 3.879714 34 H 2.642707 4.402575 5.188255 5.930595 4.126457 35 H 6.314914 4.844173 5.705668 4.822748 6.493032 36 H 5.973237 5.788580 4.299571 6.342460 6.424446 37 H 6.864146 4.693259 5.910815 5.330190 7.510000 38 H 3.744625 5.589126 5.043356 5.593843 3.222441 39 H 4.669749 7.182484 3.363348 7.317081 4.217474 40 H 4.587817 8.500868 2.156270 9.957278 5.816616 41 H 5.637095 9.353541 2.136792 9.739852 5.278678 42 H 1.077124 6.819346 4.894584 8.231732 3.143079 43 H 7.507772 1.076271 9.767097 2.938355 8.439168 44 H 3.127448 8.503129 5.729782 8.726137 1.077030 45 H 9.005118 2.721336 11.277837 2.156388 9.523305 46 H 7.544247 4.025670 8.785878 2.139168 7.330741 47 H 10.825847 5.057558 13.115267 3.397043 10.980340 48 H 9.665382 5.881904 11.063383 3.397907 9.161324 26 27 28 29 30 26 C 0.000000 27 C 2.408987 0.000000 28 C 1.381161 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799313 6.116873 8.060032 7.491155 8.366732 33 H 5.700760 4.999866 6.808076 6.231142 7.041234 34 H 6.923283 6.443554 8.159268 7.755414 8.531066 35 H 6.172943 4.573610 7.098114 5.754568 6.922975 36 H 7.650959 6.267278 8.691225 7.496013 8.627374 37 H 6.514676 5.462702 7.588407 6.702699 7.674077 38 H 6.891063 5.291567 7.754828 6.369151 7.531020 39 H 8.694429 6.920922 9.574765 7.990932 9.265893 40 H 11.121583 10.208008 12.351349 11.532238 12.544072 41 H 11.112933 9.385097 12.036456 10.454462 11.740910 42 H 9.187560 8.623259 10.347524 9.848548 10.652811 43 H 2.910405 4.307463 4.243387 5.305600 5.282747 44 H 9.823201 8.485864 10.599513 9.368178 10.394097 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862985 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358980 3.320340 0.000000 34 H 9.900650 2.562839 1.772888 0.000000 35 H 8.158432 3.051447 4.241245 4.684685 0.000000 36 H 9.896329 2.503579 4.718178 4.514442 1.770872 37 H 8.971558 2.478924 4.893476 4.822193 1.768347 38 H 8.703046 4.021760 2.542103 3.481318 3.451792 39 H 10.411891 4.275027 4.487694 4.651913 3.447635 40 H 13.897055 4.515772 6.118435 4.701825 6.460974 41 H 12.878447 5.762706 6.552189 6.205031 5.489054 42 H 11.953146 4.685800 3.631681 2.541025 6.706759 43 H 6.615914 5.155748 4.595124 5.162667 5.902288 44 H 11.418293 6.842990 4.766716 5.174416 7.102108 45 H 4.570567 6.835333 5.862874 6.895605 6.658297 46 H 4.585395 5.543561 4.556040 5.982318 3.686172 47 H 2.667185 8.938087 7.672461 8.974732 8.124926 48 H 2.667297 8.013400 6.747024 8.315311 5.951588 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.933006 4.791243 0.000000 39 H 3.055481 4.604988 2.384970 0.000000 40 H 4.984541 6.186018 5.968016 4.938624 0.000000 41 H 4.434155 6.199489 4.709917 2.494029 4.285751 42 H 6.207896 6.989124 4.556779 5.337861 4.230114 43 H 6.830531 5.666502 6.564150 8.234023 9.338831 44 H 7.101557 8.264567 3.739654 4.574149 6.584482 45 H 7.985965 6.764633 7.383938 9.193936 11.159283 46 H 5.410262 4.810013 4.430508 5.916636 9.453726 47 H 9.686085 8.518051 8.764781 10.624350 13.251057 48 H 7.716480 7.080961 6.490607 7.973108 11.870849 41 42 43 44 45 41 H 0.000000 42 H 6.128105 0.000000 43 H 10.392401 7.465867 0.000000 44 H 5.474066 4.155701 9.290424 0.000000 45 H 11.551906 9.162583 2.247678 10.213735 0.000000 46 H 8.372999 8.100866 4.774997 7.773718 4.281633 47 H 13.082122 11.137157 4.691929 11.499628 2.448974 48 H 10.396426 10.303188 6.323588 9.414932 4.943588 46 47 48 46 H 0.000000 47 H 4.941901 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653759342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255564306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3364 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1712. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000003288 -0.000002132 2 9 0.000000383 -0.000003459 -0.000000953 3 9 0.000000123 -0.000000160 -0.000000579 4 8 -0.000000218 0.000001358 0.000000640 5 7 -0.000000553 -0.000001841 0.000002927 6 7 0.000000382 0.000000416 -0.000001402 7 7 -0.000001003 -0.000000274 0.000004042 8 7 -0.000000962 -0.000002117 0.000005052 9 7 -0.000000465 0.000005116 0.000000496 10 6 0.000000190 -0.000000364 -0.000000106 11 6 0.000000436 -0.000000448 -0.000001914 12 6 -0.000000206 -0.000001700 0.000001361 13 6 -0.000000016 -0.000000272 -0.000000197 14 6 0.000000707 0.000000936 -0.000003172 15 6 0.000000540 -0.000001172 -0.000001622 16 6 0.000000197 -0.000001877 -0.000000412 17 6 -0.000000040 0.000001312 0.000000174 18 6 0.000000181 -0.000000544 -0.000001444 19 6 0.000000381 -0.000001823 -0.000000737 20 6 -0.000000186 0.000001395 -0.000000024 21 6 -0.000000556 -0.000003094 0.000003815 22 6 0.000000618 -0.000002650 -0.000001626 23 6 0.000000162 -0.000000134 -0.000000604 24 6 0.000000244 0.000000588 -0.000000940 25 6 -0.000001318 -0.000000590 0.000005177 26 6 0.000000191 -0.000000005 -0.000000999 27 6 0.000000003 0.000002319 -0.000000544 28 6 0.000000028 0.000001048 -0.000000581 29 6 -0.000000237 0.000003609 -0.000000157 30 6 -0.000000145 0.000002958 -0.000000210 31 6 -0.000000173 0.000004074 0.000000165 32 1 0.000000615 -0.000001915 -0.000002417 33 1 -0.000000297 -0.000001629 0.000001737 34 1 -0.000000005 -0.000003332 0.000000786 35 1 0.000000488 0.000002246 -0.000002644 36 1 0.000000690 0.000001349 -0.000003264 37 1 0.000000991 0.000000734 -0.000004506 38 1 -0.000000549 0.000001378 0.000001924 39 1 -0.000000273 0.000002590 0.000000448 40 1 0.000000410 -0.000003106 -0.000001087 41 1 -0.000000175 0.000002705 0.000000187 42 1 -0.000000489 -0.000004378 0.000003103 43 1 0.000000612 -0.000003416 -0.000001687 44 1 -0.000001475 0.000000397 0.000006270 45 1 0.000000406 -0.000001509 -0.000001342 46 1 -0.000000055 0.000002978 -0.000000500 47 1 0.000000141 0.000000535 -0.000000660 48 1 -0.000000335 0.000005057 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.77D-11 DEPred=-1.36D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.40012237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13731 0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88622 -0.00000 0.00000 -0.00001 -0.00001 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00001 -0.00001 -0.80931 D7 1.31352 0.00000 0.00000 -0.00001 -0.00001 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.905475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568474 2.601289 2 9 0 -3.556831 -0.948622 1.732526 3 9 0 -6.924177 -0.956224 -1.508420 4 8 0 -0.782464 0.317855 -1.213073 5 7 0 -2.185502 1.986128 0.811763 6 7 0 1.563808 -1.043263 0.235925 7 7 0 -1.977161 2.728107 -0.296811 8 7 0 -3.799961 3.456481 0.806330 9 7 0 8.661247 0.770501 -1.745167 10 6 0 -1.503146 -0.183682 -0.114886 11 6 0 -0.863792 -1.545512 0.272729 12 6 0 -1.377430 0.813511 1.056455 13 6 0 -2.968400 -0.395095 -0.486709 14 6 0 -0.773889 -2.473146 -0.935641 15 6 0 0.492088 -1.363921 0.888197 16 6 0 -3.929419 -0.769884 0.444912 17 6 0 -3.407408 -0.218024 -1.795943 18 6 0 2.656642 -0.934463 1.064371 19 6 0 -5.260754 -0.964993 0.137155 20 6 0 -4.734541 -0.403549 -2.158098 21 6 0 -3.281036 2.423681 1.445413 22 6 0 2.397078 -1.182611 2.384949 23 6 0 -5.637968 -0.774177 -1.179989 24 6 0 3.953437 -0.572927 0.482734 25 6 0 -2.970365 3.596937 -0.251960 26 6 0 5.120795 -0.537382 1.252847 27 6 0 4.031235 -0.254654 -0.876973 28 6 0 6.331896 -0.191521 0.686086 29 6 0 5.237733 0.091867 -1.455178 30 6 0 6.396808 0.125713 -0.674833 31 6 0 7.646040 0.481614 -1.265298 32 1 0 -1.518440 -1.986332 1.025274 33 1 0 -0.334403 1.113616 1.139813 34 1 0 -1.701158 0.378217 1.996726 35 1 0 -0.098829 -2.050059 -1.675091 36 1 0 -1.754769 -2.608265 -1.388287 37 1 0 -0.394651 -3.447289 -0.632358 38 1 0 -1.022495 1.255008 -1.303311 39 1 0 -2.679159 0.066366 -2.540518 40 1 0 -5.972092 -1.251194 0.896141 41 1 0 -5.068078 -0.265310 -3.175524 42 1 0 -3.649155 1.970932 2.350788 43 1 0 3.071650 -1.160854 3.223303 44 1 0 -3.091754 4.355833 -1.006504 45 1 0 5.088261 -0.786904 2.303833 46 1 0 3.129395 -0.282525 -1.469869 47 1 0 7.228756 -0.167778 1.287747 48 1 0 5.289339 0.337085 -2.506082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521015 4.240004 6.279423 0.000000 5 N 4.941984 3.367655 6.041169 2.975166 0.000000 6 N 2.557707 5.335702 8.665806 3.075261 4.854495 7 N 5.853860 4.486858 6.286116 2.841857 1.350139 8 N 7.008941 4.507979 5.881391 4.799401 2.183677 9 N 9.329281 12.819171 15.682572 9.469513 11.210156 10 C 3.787836 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344132 2.384609 3.809194 12 C 3.544496 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145848 6.360438 2.804769 4.993115 15 C 1.743645 4.156815 7.804548 2.977951 4.289307 16 C 5.209063 1.352301 3.580336 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626496 18 C 2.533756 6.249310 9.920273 4.310742 5.660391 19 C 6.519251 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101349 2.349901 4.127035 4.585656 21 C 5.786126 3.395721 5.781121 4.212471 1.339089 22 C 1.710648 5.994117 10.104225 5.030571 5.789288 23 C 7.460990 3.583895 1.339904 4.976902 4.848286 24 C 3.971890 7.622812 11.064994 5.108621 6.659099 25 C 6.973063 4.994420 6.159757 4.057466 2.083801 26 C 4.693865 8.700598 12.364521 6.454507 7.742392 27 C 4.962487 8.054180 10.995998 4.859262 6.820612 28 C 6.064790 9.972721 13.458235 7.381083 8.792271 29 C 6.276921 9.412143 12.207104 6.029300 7.989473 30 C 6.749111 10.296820 13.390822 7.201984 8.906580 31 C 8.172086 11.684899 14.643009 8.430257 10.160560 32 H 2.789240 2.394177 6.058277 3.295624 4.033732 33 H 3.239415 3.871457 7.397465 2.523899 2.072549 34 H 3.183854 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978232 6.914451 2.507556 5.179716 36 H 4.821288 3.967533 5.428301 3.088407 5.112162 37 H 3.909521 4.672836 7.043266 3.829352 5.900394 38 H 5.132313 4.527156 6.305669 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894479 40 H 6.937031 2.573825 2.602957 5.817469 4.982533 41 H 8.298026 5.180707 2.588764 4.749503 5.410792 42 H 5.647600 2.985727 5.847008 4.863300 2.123937 43 H 2.442976 6.797368 11.061086 6.059885 6.584578 44 H 7.926622 5.987973 6.569424 4.656260 3.121360 45 H 4.423411 8.665458 12.603991 6.932137 7.926134 46 H 4.890312 7.443429 10.076193 3.965985 6.212951 47 H 6.762498 10.822958 14.448035 8.406520 9.669236 48 H 7.097244 9.893107 12.322254 6.207981 8.342703 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024463 2.251677 0.000000 9 N 7.588683 10.913555 13.000243 0.000000 10 C 3.204396 2.955724 4.401680 10.338431 0.000000 11 C 2.479284 4.452840 5.824582 10.008106 1.553576 12 C 3.573760 2.420059 3.593955 10.422378 1.543451 13 C 4.635000 3.282226 4.147058 11.755467 1.526407 14 C 2.980261 5.376709 6.881283 10.009913 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503994 4.073991 4.243766 12.872222 2.558087 17 C 5.433461 3.601763 4.519725 12.109178 2.540344 18 C 1.375662 6.061301 7.812471 6.845121 4.388411 19 C 6.825725 4.960776 4.704375 14.155464 3.846244 20 C 6.768293 4.568896 4.955917 13.453477 3.829488 21 C 6.079069 2.197296 1.320752 12.471204 3.520479 22 C 2.309125 6.451319 7.900411 7.753213 4.739069 23 C 7.344576 5.142713 5.022171 14.393505 4.310439 24 C 2.447950 6.832021 8.743914 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062868 4.057660 26 C 3.733926 7.965290 9.784182 4.820108 6.772916 27 C 2.819334 6.733073 8.828004 4.820966 5.587055 28 C 4.864440 8.861758 10.769257 3.501764 7.875881 29 C 4.200724 7.768287 9.905300 3.502154 6.878354 30 C 5.055085 8.777171 10.828757 2.586319 7.925815 31 C 6.447672 9.929286 12.006350 1.159471 9.245197 32 H 3.318539 4.917750 5.905716 10.904196 2.133013 33 H 3.012033 2.714613 4.196465 9.453177 2.150165 34 H 3.972534 3.295220 3.911231 11.024295 2.194048 35 H 2.725799 5.315888 7.083630 9.203227 2.808862 36 H 4.012511 5.451389 6.766114 10.956131 2.750176 37 H 3.220065 6.383764 7.831220 10.051735 3.485350 38 H 3.786854 2.023475 4.124486 9.705918 1.926968 39 H 5.190633 3.551321 4.893921 11.390047 2.707253 40 H 7.567622 5.763458 5.185405 15.006611 4.704598 41 H 7.498340 5.176997 5.595982 13.842441 4.699245 42 H 6.382241 3.221592 2.148243 13.029346 3.915006 43 H 3.348409 7.280502 8.624417 7.723951 5.746923 44 H 7.236583 2.096538 2.144005 12.309885 4.891406 45 H 4.094353 8.308961 9.962395 5.620155 7.047036 46 H 2.437113 6.042920 8.196171 5.637911 4.827647 47 H 5.827902 9.779872 11.618933 3.482954 8.843853 48 H 4.827375 7.962405 10.164550 3.483762 7.219893 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842447 4.483202 17 C 3.537176 3.649802 1.392184 3.572271 4.870704 18 C 3.659717 4.396500 5.859851 4.258654 2.213767 19 C 4.437190 4.369027 2.443129 4.853594 5.815358 20 C 4.711231 4.804663 2.431639 4.632969 6.125347 21 C 4.792990 2.523421 3.431668 5.994508 5.375210 22 C 3.902107 4.471723 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158049 6.496366 24 C 4.918915 5.538006 6.991657 5.288689 3.573656 25 C 5.581911 3.463648 3.998930 6.491367 6.156188 26 C 6.147540 6.640061 8.275348 6.579055 4.716044 27 C 5.191283 5.842326 7.011912 5.292859 4.107537 28 C 7.333627 7.783378 9.376161 7.637276 5.959760 29 C 6.549449 7.112627 8.277420 6.556585 5.489251 30 C 7.510472 7.994323 9.381565 7.631578 6.287114 31 C 8.882118 9.323289 10.679005 8.929417 7.695621 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623850 34 H 2.715526 1.085537 2.893331 4.193910 3.012343 35 H 2.152612 4.158870 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217452 2.426808 2.678847 3.754479 3.735700 39 H 3.715920 3.897555 2.124791 3.557359 4.884527 40 H 5.154609 5.039805 3.415750 5.645344 6.465167 41 H 5.586178 5.717900 3.413973 5.322750 6.973967 42 H 4.943881 2.859310 3.756715 6.230378 5.514554 43 H 4.933716 5.328007 7.129711 5.814387 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334651 6.776609 8.535245 6.906693 4.843736 46 H 4.536224 5.281579 6.177570 4.507753 3.699362 47 H 8.271502 8.665036 10.352891 8.619774 6.853692 48 H 7.009064 7.573933 8.532538 6.864868 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742951 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408851 4.183416 6.832156 4.136899 4.805331 22 C 6.630132 7.218196 1.368531 7.983879 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885407 7.713649 1.466523 9.229001 9.082051 25 C 4.524881 4.138698 7.343672 5.119424 4.769652 26 C 9.089180 9.062416 2.503048 10.450080 10.429771 27 C 8.086090 7.495282 2.473957 9.374118 8.860151 28 C 10.280431 10.050633 3.768628 11.631385 11.428052 29 C 9.401576 8.657403 3.750135 10.671022 10.009285 30 C 10.425301 9.874093 4.258832 11.736598 11.242204 31 C 11.767852 11.088274 5.685660 13.063112 12.444252 32 H 2.762134 3.828104 4.305725 3.979547 4.793993 33 H 4.117596 4.453683 3.625834 5.440117 5.704316 34 H 2.948120 4.201326 4.645733 4.234730 5.203378 35 H 4.561434 3.783868 4.042502 5.577371 4.943088 36 H 3.386645 2.934392 5.317676 4.161640 3.785819 37 H 4.563287 4.567142 4.301577 5.516602 5.516057 38 H 3.950528 2.846106 4.892418 4.996617 4.154607 39 H 3.342941 1.079637 6.516720 3.859827 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350073 4.695248 7.061109 4.014609 5.210210 43 H 7.542365 8.249846 2.210084 8.887723 9.511551 44 H 5.392705 4.652206 8.082067 5.858643 5.164943 45 H 9.207303 9.450301 2.733278 10.574890 10.795519 46 H 7.330126 6.545248 2.659115 8.569882 7.894922 47 H 11.206149 11.074279 4.641328 12.567707 12.451904 48 H 9.742651 8.743332 4.614765 10.953838 10.057227 21 22 23 24 25 21 C 0.000000 22 C 6.791837 0.000000 23 C 4.761739 8.799861 0.000000 24 C 7.889488 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204228 8.115823 0.000000 26 C 8.910429 3.019372 11.032939 1.398951 9.209990 27 C 8.126270 3.764533 9.687889 1.398626 8.015472 28 C 9.991213 4.398999 12.128453 2.417414 10.087834 29 C 9.296248 4.943702 10.913599 2.418030 9.005894 30 C 10.170387 5.203058 12.078941 2.792512 9.998608 31 C 11.424561 6.606478 13.343506 4.219359 11.110362 32 H 4.767754 4.222081 4.827319 5.677456 5.908664 33 H 3.239184 3.779419 6.088763 4.654219 3.879718 34 H 2.642704 4.402549 5.188256 5.930539 4.126456 35 H 6.314930 4.844165 5.705704 4.822757 6.493042 36 H 5.973260 5.788577 4.299593 6.342471 6.424442 37 H 6.864156 4.693256 5.910820 5.330221 7.510002 38 H 3.744635 5.589161 5.043351 5.593854 3.222448 39 H 4.669779 7.182502 3.363347 7.317108 4.217491 40 H 4.587831 8.500839 2.156269 9.957263 5.816604 41 H 5.637132 9.353547 2.136792 9.739877 5.278691 42 H 1.077124 6.819306 4.894629 8.231662 3.143080 43 H 7.507756 1.076271 9.767084 2.938355 8.439193 44 H 3.127449 8.503151 5.729773 8.726123 1.077030 45 H 9.004991 2.721328 11.277817 2.156389 9.523213 46 H 7.544272 4.025675 8.785920 2.139168 7.330797 47 H 10.825722 5.057553 13.115259 3.397043 10.980248 48 H 9.665378 5.881907 11.063429 3.397907 9.161354 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116874 8.060036 7.491157 8.366735 33 H 5.700681 4.999838 6.807995 6.231104 7.041172 34 H 6.923202 6.443524 8.159187 7.755376 8.531005 35 H 6.172965 4.573609 7.098137 5.754573 6.922991 36 H 7.650982 6.267277 8.691250 7.496017 8.627390 37 H 6.514730 5.462712 7.588462 6.702717 7.674117 38 H 6.891054 5.291600 7.754819 6.369178 7.531027 39 H 8.694447 6.920969 9.574789 7.990982 9.265931 40 H 11.121552 10.208015 12.351322 11.532246 12.544064 41 H 11.112949 9.385144 12.036481 10.454516 11.740953 42 H 9.187445 8.623228 10.347406 9.848505 10.652727 43 H 2.910397 4.307467 4.243381 5.305602 5.282745 44 H 9.823146 8.485890 10.599456 9.368195 10.394073 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358915 3.320352 0.000000 34 H 9.900587 2.562849 1.772888 0.000000 35 H 8.158450 3.051447 4.241228 4.684680 0.000000 36 H 9.896347 2.503583 4.718169 4.514450 1.770872 37 H 8.971600 2.478919 4.893472 4.822192 1.768348 38 H 8.703051 4.021759 2.542108 3.481320 3.451789 39 H 10.411933 4.275009 4.487699 4.651916 3.447654 40 H 13.897049 4.515763 6.118435 4.701824 6.461009 41 H 12.878496 5.762685 6.552194 6.205034 5.489086 42 H 11.953058 4.685816 3.631671 2.541022 6.706779 43 H 6.615912 5.155741 4.595143 5.162647 5.902278 44 H 11.418265 6.842988 4.766721 5.174416 7.102117 45 H 4.570566 6.835337 5.862781 6.895508 6.658325 46 H 4.585395 5.543561 4.556044 5.982316 3.686153 47 H 2.667186 8.938091 7.672368 8.974638 8.124955 48 H 2.667297 8.013401 6.747001 8.315288 5.951585 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055452 4.604978 2.384970 0.000000 40 H 4.984583 6.186032 5.968010 4.938623 0.000000 41 H 4.434148 6.199484 4.709914 2.494028 4.285751 42 H 6.207933 6.989140 4.556789 5.337896 4.230146 43 H 6.830525 5.666493 6.564194 8.234045 9.338796 44 H 7.101545 8.264566 3.739658 4.574162 6.584463 45 H 7.985997 6.764702 7.383917 9.193944 11.159237 46 H 5.410247 4.809995 4.430568 5.916697 9.453750 47 H 9.686116 8.518117 8.764762 10.624368 13.251020 48 H 7.716476 7.080965 6.490647 7.973169 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128152 0.000000 43 H 10.392408 7.465827 0.000000 44 H 5.474072 4.155702 9.290460 0.000000 45 H 11.551910 9.162439 2.247662 10.213653 0.000000 46 H 8.373058 8.100878 4.775004 7.773787 4.281633 47 H 13.082141 11.137014 4.691919 11.499547 2.448972 48 H 10.396496 10.303170 6.323592 9.414977 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654836836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256642047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000001 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 5.25D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003281 -0.000001923 2 9 0.000000457 -0.000003501 -0.000000738 3 9 0.000000209 -0.000000122 -0.000000631 4 8 -0.000000241 0.000001410 0.000000607 5 7 -0.000000699 -0.000001834 0.000003059 6 7 0.000000250 0.000000088 -0.000001353 7 7 -0.000000833 -0.000000179 0.000003897 8 7 -0.000001136 -0.000002503 0.000005173 9 7 -0.000000339 0.000005056 0.000000472 10 6 -0.000000106 -0.000000255 0.000000120 11 6 0.000000518 -0.000000853 -0.000001887 12 6 -0.000000106 -0.000002022 0.000001346 13 6 0.000000161 -0.000000254 -0.000000122 14 6 0.000000671 0.000001118 -0.000003122 15 6 0.000000410 -0.000001012 -0.000001880 16 6 0.000000241 -0.000001777 -0.000000800 17 6 -0.000000183 0.000001377 0.000000016 18 6 0.000000459 -0.000000605 -0.000001281 19 6 0.000000163 -0.000001876 -0.000000808 20 6 0.000000019 0.000001456 -0.000000024 21 6 -0.000000795 -0.000002780 0.000003576 22 6 0.000000472 -0.000002449 -0.000001720 23 6 0.000000074 -0.000000240 -0.000000309 24 6 0.000000115 0.000000538 -0.000000987 25 6 -0.000001084 -0.000000600 0.000005358 26 6 0.000000266 -0.000000057 -0.000000973 27 6 -0.000000027 0.000002468 -0.000000528 28 6 0.000000165 0.000001054 -0.000000728 29 6 -0.000000089 0.000003650 -0.000000134 30 6 -0.000000062 0.000002896 -0.000000204 31 6 -0.000000468 0.000004160 0.000000230 32 1 0.000000714 -0.000001846 -0.000002479 33 1 -0.000000280 -0.000001674 0.000001640 34 1 0.000000010 -0.000003181 0.000000748 35 1 0.000000479 0.000002214 -0.000002620 36 1 0.000000668 0.000001311 -0.000003269 37 1 0.000001005 0.000000716 -0.000004499 38 1 -0.000000537 0.000001504 0.000001890 39 1 -0.000000227 0.000002610 0.000000428 40 1 0.000000464 -0.000003096 -0.000001093 41 1 -0.000000216 0.000002702 0.000000169 42 1 -0.000000450 -0.000004323 0.000003057 43 1 0.000000571 -0.000003415 -0.000001680 44 1 -0.000001487 0.000000370 0.000006299 45 1 0.000000394 -0.000001528 -0.000001317 46 1 -0.000000061 0.000002992 -0.000000484 47 1 0.000000099 0.000000508 -0.000000676 48 1 -0.000000342 0.000005064 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000001869 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 0.000000047 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= -2.09D-11 DEPred=-3.91D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.30313513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.31849. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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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 0.000018 0.000004 NO Predicted change in Energy=-1.080687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568446 2.601300 2 9 0 -3.556838 -0.948630 1.732522 3 9 0 -6.924166 -0.956237 -1.508442 4 8 0 -0.782461 0.317867 -1.213059 5 7 0 -2.185518 1.986130 0.811771 6 7 0 1.563811 -1.043259 0.235931 7 7 0 -1.977168 2.728115 -0.296797 8 7 0 -3.799989 3.456470 0.806322 9 7 0 8.661251 0.770468 -1.745188 10 6 0 -1.503146 -0.183675 -0.114877 11 6 0 -0.863789 -1.545504 0.272740 12 6 0 -1.377442 0.813517 1.056467 13 6 0 -2.968397 -0.395094 -0.486709 14 6 0 -0.773883 -2.473138 -0.935630 15 6 0 0.492091 -1.363908 0.888206 16 6 0 -3.929420 -0.769891 0.444906 17 6 0 -3.407400 -0.218019 -1.795944 18 6 0 2.656646 -0.934454 1.064374 19 6 0 -5.260752 -0.965005 0.137142 20 6 0 -4.734530 -0.403549 -2.158107 21 6 0 -3.281065 2.423672 1.445407 22 6 0 2.397083 -1.182589 2.384955 23 6 0 -5.637960 -0.774186 -1.180003 24 6 0 3.953442 -0.572926 0.482733 25 6 0 -2.970378 3.596938 -0.251956 26 6 0 5.120806 -0.537401 1.252839 27 6 0 4.031234 -0.254642 -0.876972 28 6 0 6.331906 -0.191548 0.686072 29 6 0 5.237732 0.091871 -1.455182 30 6 0 6.396813 0.125697 -0.674844 31 6 0 7.646045 0.481590 -1.265315 32 1 0 -1.518436 -1.986324 1.025285 33 1 0 -0.334417 1.113626 1.139831 34 1 0 -1.701174 0.378220 1.996736 35 1 0 -0.098827 -2.050049 -1.675081 36 1 0 -1.754764 -2.608262 -1.388273 37 1 0 -0.394640 -3.447279 -0.632346 38 1 0 -1.022494 1.255019 -1.303295 39 1 0 -2.679147 0.066378 -2.540513 40 1 0 -5.972093 -1.251212 0.896123 41 1 0 -5.068062 -0.265308 -3.175533 42 1 0 -3.649192 1.970916 2.350776 43 1 0 3.071655 -1.160825 3.223309 44 1 0 -3.091763 4.355836 -1.006498 45 1 0 5.088275 -0.786933 2.303822 46 1 0 3.129389 -0.282498 -1.469862 47 1 0 7.228771 -0.167821 1.287727 48 1 0 5.289333 0.337098 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521006 4.240003 6.279422 0.000000 5 N 4.941978 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075261 4.854509 7 N 5.853850 4.486864 6.286122 2.841858 1.350139 8 N 7.008939 4.507979 5.881377 4.799396 2.183677 9 N 9.329282 12.819184 15.682564 9.469515 11.210186 10 C 3.787832 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344132 2.384610 3.809194 12 C 3.544491 2.883050 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145840 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289311 16 C 5.209069 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249321 9.920274 4.310739 5.660404 19 C 6.519259 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127034 4.585652 21 C 5.786126 3.395719 5.781107 4.212467 1.339089 22 C 1.710648 5.994129 10.104230 5.030563 5.789293 23 C 7.460996 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622823 11.064993 5.108620 6.659119 25 C 6.973055 4.994425 6.159757 4.057463 2.083800 26 C 4.693866 8.700615 12.364524 6.454509 7.742423 27 C 4.962487 8.054186 10.995989 4.859257 6.820624 28 C 6.064791 9.972738 13.458236 7.381085 8.792303 29 C 6.276921 9.412150 12.207094 6.029297 7.989489 30 C 6.749111 10.296832 13.390816 7.201984 8.906606 31 C 8.172086 11.684911 14.643002 8.430257 10.160588 32 H 2.789243 2.394175 6.058282 3.295625 4.033730 33 H 3.239403 3.871458 7.397465 2.523899 2.072549 34 H 3.183854 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978225 6.914438 2.507558 5.179716 36 H 4.821291 3.967520 5.428292 3.088415 5.112161 37 H 3.909527 4.672830 7.043262 3.829355 5.900394 38 H 5.132302 4.527158 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328691 3.894474 40 H 6.937040 2.573825 2.602957 5.817468 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410788 42 H 5.647606 2.985719 5.846986 4.863294 2.123937 43 H 2.442976 6.797381 11.061092 6.059876 6.584581 44 H 7.926612 5.987978 6.569427 4.656257 3.121360 45 H 4.423412 8.665478 12.603998 6.932141 7.926169 46 H 4.890311 7.443429 10.076179 3.965975 6.212951 47 H 6.762500 10.822978 14.448037 8.406524 9.669274 48 H 7.097244 9.893110 12.322239 6.207976 8.342713 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588682 10.913578 13.000281 0.000000 10 C 3.204400 2.955726 4.401676 10.338437 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573774 2.420059 3.593955 10.422403 1.543450 13 C 4.635001 3.282231 4.147049 11.755468 1.526407 14 C 2.980256 5.376713 6.881276 10.009902 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503997 4.073998 4.243759 12.872227 2.558087 17 C 5.433459 3.601765 4.519710 12.109171 2.540344 18 C 1.375662 6.061307 7.812487 6.845121 4.388414 19 C 6.825727 4.960783 4.704367 14.155466 3.846244 20 C 6.768290 4.568900 4.955900 13.453467 3.829488 21 C 6.079084 2.197296 1.320752 12.471243 3.520474 22 C 2.309125 6.451315 7.900421 7.753213 4.739069 23 C 7.344575 5.142719 5.022158 14.393500 4.310439 24 C 2.447950 6.832033 8.743937 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062897 4.057659 26 C 3.733926 7.965312 9.784220 4.820108 6.772924 27 C 2.819334 6.733077 8.828017 4.820966 5.587055 28 C 4.864439 8.861782 10.769299 3.501764 7.875889 29 C 4.200724 7.768296 9.905318 3.502154 6.878356 30 C 5.055084 8.777189 10.828789 2.586319 7.925820 31 C 6.447671 9.929306 12.006385 1.159471 9.245203 32 H 3.318539 4.917751 5.905712 10.904194 2.133013 33 H 3.012052 2.714610 4.196467 9.453208 2.150165 34 H 3.972551 3.295220 3.911232 11.024323 2.194048 35 H 2.725795 5.315890 7.083623 9.203217 2.808861 36 H 4.012507 5.451395 6.766104 10.956121 2.750177 37 H 3.220055 6.383767 7.831214 10.051716 3.485350 38 H 3.786855 2.023476 4.124482 9.705925 1.926969 39 H 5.190630 3.551321 4.893906 11.390036 2.707253 40 H 7.567625 5.763465 5.185400 15.006614 4.704598 41 H 7.498336 5.177000 5.595963 13.842426 4.699245 42 H 6.382258 3.221592 2.148243 13.029390 3.914999 43 H 3.348409 7.280496 8.624427 7.723952 5.746922 44 H 7.236589 2.096538 2.144005 12.309910 4.891406 45 H 4.094352 8.308987 9.962440 5.620155 7.047046 46 H 2.437113 6.042913 8.196168 5.637911 4.827643 47 H 5.827901 9.779901 11.618983 3.482953 8.843863 48 H 4.827374 7.962408 10.164560 3.483763 7.219893 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659717 4.396513 5.859853 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853586 5.815361 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431657 5.994501 5.375215 22 C 3.902108 4.471728 6.136365 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538024 6.991659 5.288682 3.573655 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640087 8.275353 6.579045 4.716044 27 C 5.191282 5.842338 7.011909 5.292855 4.107537 28 C 7.333626 7.783405 9.376166 7.637265 5.959760 29 C 6.549448 7.112642 8.277417 6.556579 5.489251 30 C 7.510470 7.994346 9.381566 7.631569 6.287113 31 C 8.882116 9.323312 10.679006 8.929406 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193909 3.012350 35 H 2.152612 4.158872 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754483 3.735697 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154608 5.039805 3.415750 5.645334 6.465171 41 H 5.586179 5.717899 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756701 6.230367 5.514561 43 H 4.933716 5.328010 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334650 6.776638 8.535254 6.906681 4.843736 46 H 4.536223 5.281582 6.177561 4.507754 3.699362 47 H 8.271501 8.665067 10.352898 8.619761 6.853692 48 H 7.009063 7.573944 8.532531 6.864864 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408843 4.183402 6.832174 4.136889 4.805315 22 C 6.630139 7.218195 1.368531 7.983886 8.491538 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885413 7.713645 1.466523 9.229005 9.082047 25 C 4.524883 4.138693 7.343681 5.119427 4.769647 26 C 9.089190 9.062415 2.503048 10.450089 10.429770 27 C 8.086090 7.495273 2.473957 9.374115 8.860141 28 C 10.280440 10.050631 3.768628 11.631392 11.428049 29 C 9.401576 8.657393 3.750135 10.671019 10.009273 30 C 10.425306 9.874087 4.258832 11.736600 11.242196 31 C 11.767856 11.088267 5.685660 13.063113 12.444243 32 H 2.762136 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453682 3.625850 5.440117 5.704315 34 H 2.948120 4.201325 4.645751 4.234730 5.203376 35 H 4.561424 3.783860 4.042500 5.577360 4.943078 36 H 3.386634 2.934394 5.317674 4.161627 3.785817 37 H 4.563282 4.567143 4.301569 5.516596 5.516056 38 H 3.950530 2.846106 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350058 4.695230 7.061133 4.014590 5.210188 43 H 7.542374 8.249845 2.210084 8.887732 9.511552 44 H 5.392709 4.652203 8.082073 5.858649 5.164942 45 H 9.207317 9.450304 2.733278 10.574903 10.795522 46 H 7.330121 6.545235 2.659114 8.569874 7.894907 47 H 11.206161 11.074280 4.641329 12.567717 12.451903 48 H 9.742647 8.743319 4.614765 10.953831 10.057211 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761725 8.799865 0.000000 24 C 7.889514 2.532270 9.736539 0.000000 25 C 2.086654 7.655509 5.204227 8.115838 0.000000 26 C 8.910469 3.019374 11.032942 1.398951 9.210018 27 C 8.126286 3.764532 9.687882 1.398626 8.015478 28 C 9.991255 4.399000 12.128454 2.417414 10.087865 29 C 9.296269 4.943702 10.913590 2.418030 9.005905 30 C 10.170421 5.203059 12.078937 2.792512 9.998631 31 C 11.424597 6.606479 13.343501 4.219359 11.110388 32 H 4.767749 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779422 6.088763 4.654242 3.879717 34 H 2.642705 4.402561 5.188255 5.930562 4.126456 35 H 6.314924 4.844166 5.705692 4.822752 6.493039 36 H 5.973249 5.788577 4.299585 6.342465 6.424441 37 H 6.864151 4.693255 5.910817 5.330209 7.510001 38 H 3.744631 5.589153 5.043352 5.593855 3.222445 39 H 4.669765 7.182497 3.363347 7.317101 4.217483 40 H 4.587823 8.500849 2.156269 9.957269 5.816609 41 H 5.637114 9.353546 2.136792 9.739870 5.278685 42 H 1.077124 6.819325 4.894607 8.231692 3.143079 43 H 7.507769 1.076271 9.767089 2.938355 8.439191 44 H 3.127448 8.503148 5.729776 8.726134 1.077030 45 H 9.005038 2.721331 11.277824 2.156389 9.523246 46 H 7.544274 4.025674 8.785908 2.139168 7.330790 47 H 10.825772 5.057555 13.115263 3.397043 10.980286 48 H 9.665391 5.881906 11.063416 3.397907 9.161358 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700712 4.999856 6.808028 6.231125 7.041200 34 H 6.923232 6.443540 8.159219 7.755395 8.531031 35 H 6.172956 4.573605 7.098127 5.754567 6.922982 36 H 7.650973 6.267274 8.691240 7.496012 8.627382 37 H 6.514711 5.462704 7.588441 6.702706 7.674099 38 H 6.891061 5.291596 7.754827 6.369177 7.531031 39 H 8.694443 6.920956 9.574783 7.990968 9.265921 40 H 11.121563 10.208014 12.351332 11.532245 12.544068 41 H 11.112945 9.385131 12.036474 10.454500 11.740941 42 H 9.187490 8.623248 10.347454 9.848530 10.652766 43 H 2.910400 4.307466 4.243384 5.305602 5.282746 44 H 9.823169 8.485892 10.599483 9.368202 10.394092 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358945 3.320349 0.000000 34 H 9.900614 2.562846 1.772888 0.000000 35 H 8.158440 3.051447 4.241235 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514447 1.770872 37 H 8.971582 2.478920 4.893475 4.822192 1.768347 38 H 8.703057 4.021760 2.542107 3.481320 3.451791 39 H 10.411922 4.275015 4.487697 4.651914 3.447650 40 H 13.897053 4.515765 6.118435 4.701824 6.460997 41 H 12.878482 5.762692 6.552192 6.205032 5.489076 42 H 11.953099 4.685808 3.631676 2.541024 6.706771 43 H 6.615913 5.155743 4.595143 5.162658 5.902279 44 H 11.418288 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835336 5.862814 6.895542 6.658315 46 H 4.585395 5.543560 4.556052 5.982323 3.686154 47 H 2.667185 8.938089 7.672404 8.974673 8.124943 48 H 2.667297 8.013400 6.747018 8.315303 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055461 4.604982 2.384969 0.000000 40 H 4.984568 6.186024 5.968012 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207916 6.989131 4.556785 5.337880 4.230130 43 H 6.830526 5.666494 6.564183 8.234039 9.338808 44 H 7.101548 8.264566 3.739656 4.574156 6.584470 45 H 7.985987 6.764679 7.383926 9.193942 11.159252 46 H 5.410248 4.809995 4.430557 5.916680 9.453743 47 H 9.686104 8.518094 8.764772 10.624364 13.251033 48 H 7.716473 7.080958 6.490643 7.973153 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392407 7.465849 0.000000 44 H 5.474069 4.155702 9.290454 0.000000 45 H 11.551909 9.162492 2.247667 10.213683 0.000000 46 H 8.373041 8.100883 4.775002 7.773775 4.281633 47 H 13.082136 11.137070 4.691923 11.499581 2.448973 48 H 10.396475 10.303188 6.323591 9.414977 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652715846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254520967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003314 -0.000002090 2 9 0.000000388 -0.000003460 -0.000000918 3 9 0.000000115 -0.000000146 -0.000000626 4 8 -0.000000193 0.000001401 0.000000667 5 7 -0.000000634 -0.000001731 0.000002986 6 7 0.000000250 0.000000168 -0.000001418 7 7 -0.000000914 -0.000000206 0.000004029 8 7 -0.000001018 -0.000002259 0.000005234 9 7 -0.000000432 0.000005093 0.000000503 10 6 -0.000000040 -0.000000319 -0.000000044 11 6 0.000000493 -0.000000609 -0.000001887 12 6 -0.000000201 -0.000001876 0.000001341 13 6 -0.000000016 -0.000000304 -0.000000147 14 6 0.000000682 0.000001010 -0.000003171 15 6 0.000000455 -0.000001075 -0.000001740 16 6 0.000000325 -0.000001859 -0.000000587 17 6 -0.000000097 0.000001352 0.000000138 18 6 0.000000396 -0.000000612 -0.000001301 19 6 0.000000304 -0.000001847 -0.000000714 20 6 -0.000000051 0.000001436 -0.000000060 21 6 -0.000000666 -0.000003055 0.000003693 22 6 0.000000525 -0.000002488 -0.000001655 23 6 0.000000116 -0.000000166 -0.000000494 24 6 0.000000212 0.000000592 -0.000000931 25 6 -0.000001170 -0.000000663 0.000005115 26 6 0.000000238 -0.000000102 -0.000000989 27 6 -0.000000011 0.000002462 -0.000000558 28 6 0.000000046 0.000001057 -0.000000577 29 6 -0.000000189 0.000003598 -0.000000177 30 6 -0.000000151 0.000002928 -0.000000225 31 6 -0.000000220 0.000004130 0.000000156 32 1 0.000000681 -0.000001860 -0.000002441 33 1 -0.000000300 -0.000001642 0.000001666 34 1 0.000000008 -0.000003258 0.000000799 35 1 0.000000486 0.000002231 -0.000002635 36 1 0.000000688 0.000001327 -0.000003256 37 1 0.000001002 0.000000730 -0.000004508 38 1 -0.000000520 0.000001421 0.000001924 39 1 -0.000000265 0.000002583 0.000000439 40 1 0.000000421 -0.000003101 -0.000001078 41 1 -0.000000206 0.000002701 0.000000179 42 1 -0.000000461 -0.000004325 0.000003090 43 1 0.000000589 -0.000003396 -0.000001681 44 1 -0.000001490 0.000000400 0.000006280 45 1 0.000000398 -0.000001502 -0.000001348 46 1 -0.000000064 0.000002962 -0.000000505 47 1 0.000000136 0.000000538 -0.000000655 48 1 -0.000000338 0.000005055 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 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= -7.73D-12 DEPred=-1.08D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.16350111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000017 0.000004 NO Predicted change in Energy=-4.549725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568468 2.601291 2 9 0 -3.556833 -0.948626 1.732523 3 9 0 -6.924175 -0.956225 -1.508427 4 8 0 -0.782463 0.317859 -1.213069 5 7 0 -2.185506 1.986127 0.811768 6 7 0 1.563809 -1.043263 0.235925 7 7 0 -1.977163 2.728109 -0.296804 8 7 0 -3.799967 3.456478 0.806333 9 7 0 8.661248 0.770491 -1.745172 10 6 0 -1.503146 -0.183681 -0.114884 11 6 0 -0.863792 -1.545511 0.272730 12 6 0 -1.377433 0.813511 1.056459 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773887 -2.473143 -0.935641 15 6 0 0.492088 -1.363919 0.888198 16 6 0 -3.929419 -0.769887 0.444909 17 6 0 -3.407407 -0.218021 -1.795944 18 6 0 2.656643 -0.934461 1.064371 19 6 0 -5.260754 -0.964996 0.137151 20 6 0 -4.734539 -0.403547 -2.158101 21 6 0 -3.281042 2.423678 1.445415 22 6 0 2.397078 -1.182605 2.384949 23 6 0 -5.637966 -0.774178 -1.179993 24 6 0 3.953438 -0.572927 0.482733 25 6 0 -2.970367 3.596938 -0.251955 26 6 0 5.120796 -0.537375 1.252847 27 6 0 4.031237 -0.254662 -0.876976 28 6 0 6.331896 -0.191517 0.686085 29 6 0 5.237735 0.091856 -1.455182 30 6 0 6.396810 0.125708 -0.674836 31 6 0 7.646042 0.481607 -1.265303 32 1 0 -1.518439 -1.986331 1.025274 33 1 0 -0.334406 1.113617 1.139818 34 1 0 -1.701162 0.378215 1.996729 35 1 0 -0.098828 -2.050056 -1.675090 36 1 0 -1.754767 -2.608263 -1.388287 37 1 0 -0.394649 -3.447286 -0.632359 38 1 0 -1.022495 1.255012 -1.303305 39 1 0 -2.679156 0.066372 -2.540516 40 1 0 -5.972093 -1.251200 0.896135 41 1 0 -5.068074 -0.265306 -3.175526 42 1 0 -3.649163 1.970926 2.350789 43 1 0 3.071650 -1.160847 3.223304 44 1 0 -3.091756 4.355835 -1.006497 45 1 0 5.088260 -0.786889 2.303835 46 1 0 3.129397 -0.282538 -1.469873 47 1 0 7.228755 -0.167769 1.287747 48 1 0 5.289342 0.337068 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521012 4.240003 6.279423 0.000000 5 N 4.941980 3.367656 6.041169 2.975166 0.000000 6 N 2.557707 5.335704 8.665806 3.075261 4.854499 7 N 5.853855 4.486860 6.286118 2.841857 1.350139 8 N 7.008938 4.507980 5.881389 4.799400 2.183677 9 N 9.329282 12.819175 15.682570 9.469514 11.210165 10 C 3.787834 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145847 6.360437 2.804770 4.993115 15 C 1.743645 4.156816 7.804548 2.977949 4.289308 16 C 5.209064 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249313 9.920273 4.310741 5.660393 19 C 6.519253 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127035 4.585655 21 C 5.786123 3.395721 5.781119 4.212471 1.339089 22 C 1.710648 5.994119 10.104226 5.030568 5.789287 23 C 7.460991 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622814 11.064994 5.108620 6.659103 25 C 6.973059 4.994421 6.159757 4.057465 2.083801 26 C 4.693866 8.700601 12.364521 6.454505 7.742394 27 C 4.962488 8.054184 10.995997 4.859264 6.820622 28 C 6.064790 9.972724 13.458235 7.381081 8.792273 29 C 6.276922 9.412147 12.207103 6.029302 7.989483 30 C 6.749111 10.296824 13.390821 7.201984 8.906587 31 C 8.172086 11.684902 14.643008 8.430257 10.160568 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239410 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339230 2.055263 35 H 4.385289 4.978231 6.914449 2.507557 5.179716 36 H 4.821289 3.967530 5.428300 3.088409 5.112161 37 H 3.909524 4.672834 7.043265 3.829353 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894478 40 H 6.937033 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410791 42 H 5.647600 2.985727 5.847004 4.863299 2.123937 43 H 2.442976 6.797371 11.061087 6.059881 6.584576 44 H 7.926617 5.987974 6.569425 4.656259 3.121360 45 H 4.423411 8.665460 12.603991 6.932133 7.926131 46 H 4.890312 7.443432 10.076192 3.965990 6.212964 47 H 6.762498 10.822961 14.448034 8.406517 9.669237 48 H 7.097245 9.893110 12.322253 6.207985 8.342716 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588683 10.913562 13.000253 0.000000 10 C 3.204397 2.955724 4.401680 10.338433 0.000000 11 C 2.479284 4.452841 5.824582 10.008106 1.553577 12 C 3.573764 2.420059 3.593955 10.422385 1.543451 13 C 4.635001 3.282227 4.147057 11.755468 1.526407 14 C 2.980260 5.376710 6.881282 10.009910 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503995 4.073993 4.243765 12.872224 2.558087 17 C 5.433461 3.601763 4.519722 12.109177 2.540345 18 C 1.375662 6.061301 7.812473 6.845122 4.388411 19 C 6.825726 4.960777 4.704374 14.155465 3.846244 20 C 6.768292 4.568897 4.955914 13.453475 3.829488 21 C 6.079073 2.197296 1.320752 12.471214 3.520478 22 C 2.309125 6.451315 7.900411 7.753213 4.739068 23 C 7.344576 5.142715 5.022169 14.393504 4.310439 24 C 2.447950 6.832023 8.743919 5.378830 5.502996 25 C 6.506016 1.320352 1.352012 12.062876 4.057660 26 C 3.733927 7.965288 9.784183 4.820108 6.772916 27 C 2.819334 6.733081 8.828014 4.820966 5.587058 28 C 4.864440 8.861758 10.769261 3.501764 7.875881 29 C 4.200724 7.768296 9.905311 3.502154 6.878357 30 C 5.055085 8.777176 10.828765 2.586319 7.925817 31 C 6.447672 9.929291 12.006359 1.159471 9.245199 32 H 3.318539 4.917750 5.905716 10.904196 2.133013 33 H 3.012038 2.714612 4.196465 9.453185 2.150165 34 H 3.972538 3.295220 3.911231 11.024303 2.194048 35 H 2.725797 5.315889 7.083630 9.203224 2.808863 36 H 4.012510 5.451391 6.766113 10.956127 2.750176 37 H 3.220062 6.383765 7.831219 10.051730 3.485350 38 H 3.786854 2.023475 4.124486 9.705920 1.926968 39 H 5.190633 3.551321 4.893919 11.390045 2.707253 40 H 7.567623 5.763460 5.185405 15.006612 4.704598 41 H 7.498339 5.176998 5.595978 13.842438 4.699245 42 H 6.382246 3.221592 2.148243 13.029358 3.915005 43 H 3.348409 7.280497 8.624416 7.723952 5.746921 44 H 7.236584 2.096538 2.144005 12.309892 4.891406 45 H 4.094354 8.308955 9.962392 5.620155 7.047034 46 H 2.437113 6.042933 8.196184 5.637911 4.827652 47 H 5.827902 9.779869 11.618935 3.482954 8.843853 48 H 4.827374 7.962418 10.164565 3.483763 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842445 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396502 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125347 21 C 4.792990 2.523421 3.431666 5.994507 5.375211 22 C 3.902108 4.471722 6.136363 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496366 24 C 4.918915 5.538010 6.991658 5.288687 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156188 26 C 6.147540 6.640063 8.275347 6.579055 4.716045 27 C 5.191283 5.842334 7.011913 5.292855 4.107537 28 C 7.333627 7.783381 9.376161 7.637276 5.959760 29 C 6.549449 7.112635 8.277421 6.556581 5.489251 30 C 7.510472 7.994330 9.381565 7.631576 6.287114 31 C 8.882118 9.323295 10.679006 8.929414 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167196 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645342 6.465168 41 H 5.586178 5.717900 3.413973 5.322751 6.973967 42 H 4.943880 2.859310 3.756713 6.230376 5.514556 43 H 4.933716 5.328005 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776608 8.535245 6.906695 4.843737 46 H 4.536223 5.281590 6.177572 4.507747 3.699362 47 H 8.271502 8.665038 10.352890 8.619774 6.853693 48 H 7.009064 7.573943 8.532540 6.864862 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408850 4.183413 6.832159 4.136898 4.805328 22 C 6.630133 7.218195 1.368531 7.983880 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885408 7.713648 1.466523 9.229002 9.082050 25 C 4.524882 4.138697 7.343673 5.119425 4.769651 26 C 9.089181 9.062414 2.503048 10.450081 10.429770 27 C 8.086092 7.495282 2.473957 9.374119 8.860150 28 C 10.280432 10.050631 3.768628 11.631386 11.428051 29 C 9.401578 8.657403 3.750135 10.671023 10.009284 30 C 10.425302 9.874092 4.258832 11.736598 11.242202 31 C 11.767853 11.088272 5.685660 13.063112 12.444250 32 H 2.762134 3.828106 4.305725 3.979548 4.793994 33 H 4.117596 4.453682 3.625836 5.440117 5.704316 34 H 2.948120 4.201326 4.645737 4.234730 5.203378 35 H 4.561432 3.783867 4.042501 5.577370 4.943087 36 H 3.386643 2.934392 5.317676 4.161637 3.785819 37 H 4.563286 4.567143 4.301576 5.516601 5.516057 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350071 4.695245 7.061114 4.014606 5.210206 43 H 7.542367 8.249845 2.210084 8.887724 9.511551 44 H 5.392706 4.652205 8.082067 5.858645 5.164943 45 H 9.207303 9.450299 2.733279 10.574891 10.795517 46 H 7.330129 6.545249 2.659115 8.569883 7.894922 47 H 11.206149 11.074277 4.641329 12.567708 12.451902 48 H 9.742653 8.743332 4.614765 10.953839 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791837 0.000000 23 C 4.761737 8.799862 0.000000 24 C 7.889494 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204228 8.115825 0.000000 26 C 8.910432 3.019373 11.032939 1.398951 9.209989 27 C 8.126280 3.764533 9.687889 1.398626 8.015481 28 C 9.991217 4.398999 12.128452 2.417414 10.087835 29 C 9.296259 4.943703 10.913598 2.418030 9.005904 30 C 10.170396 5.203059 12.078941 2.792512 9.998614 31 C 11.424570 6.606479 13.343506 4.219359 11.110369 32 H 4.767753 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779417 6.088763 4.654224 3.879717 34 H 2.642705 4.402550 5.188256 5.930544 4.126456 35 H 6.314930 4.844165 5.705703 4.822755 6.493042 36 H 5.973258 5.788578 4.299592 6.342469 6.424442 37 H 6.864155 4.693258 5.910820 5.330219 7.510002 38 H 3.744634 5.589157 5.043351 5.593854 3.222447 39 H 4.669776 7.182500 3.363347 7.317106 4.217489 40 H 4.587830 8.500841 2.156269 9.957264 5.816606 41 H 5.637128 9.353546 2.136792 9.739876 5.278690 42 H 1.077124 6.819308 4.894625 8.231668 3.143079 43 H 7.507756 1.076271 9.767085 2.938355 8.439189 44 H 3.127449 8.503148 5.729774 8.726125 1.077030 45 H 9.004990 2.721329 11.277817 2.156389 9.523207 46 H 7.544285 4.025676 8.785920 2.139168 7.330811 47 H 10.825724 5.057554 13.115258 3.397043 10.980246 48 H 9.665392 5.881907 11.063428 3.397907 9.161368 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700682 4.999848 6.807998 6.231114 7.041179 34 H 6.923205 6.443532 8.159192 7.755384 8.531012 35 H 6.172964 4.573604 7.098136 5.754568 6.922988 36 H 7.650982 6.267273 8.691249 7.496013 8.627387 37 H 6.514730 5.462705 7.588461 6.702710 7.674113 38 H 6.891051 5.291604 7.754817 6.369182 7.531028 39 H 8.694444 6.920968 9.574786 7.990980 9.265929 40 H 11.121554 10.208017 12.351324 11.532248 12.544065 41 H 11.112947 9.385143 12.036479 10.454514 11.740950 42 H 9.187449 8.623239 10.347412 9.848517 10.652737 43 H 2.910397 4.307467 4.243382 5.305603 5.282746 44 H 9.823143 8.485899 10.599456 9.368204 10.394078 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358923 3.320351 0.000000 34 H 9.900594 2.562848 1.772888 0.000000 35 H 8.158446 3.051447 4.241230 4.684681 0.000000 36 H 9.896344 2.503583 4.718170 4.514450 1.770872 37 H 8.971596 2.478919 4.893473 4.822192 1.768347 38 H 8.703053 4.021760 2.542108 3.481320 3.451790 39 H 10.411931 4.275011 4.487698 4.651915 3.447655 40 H 13.897051 4.515764 6.118435 4.701824 6.461007 41 H 12.878493 5.762687 6.552193 6.205034 5.489085 42 H 11.953068 4.685815 3.631672 2.541023 6.706779 43 H 6.615913 5.155742 4.595140 5.162647 5.902278 44 H 11.418271 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835339 5.862778 6.895508 6.658327 46 H 4.585395 5.543560 4.556058 5.982326 3.686145 47 H 2.667186 8.938091 7.672369 8.974641 8.124954 48 H 2.667297 8.013400 6.747014 8.315298 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791238 0.000000 39 H 3.055454 4.604979 2.384970 0.000000 40 H 4.984580 6.186030 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207930 6.989139 4.556789 5.337893 4.230144 43 H 6.830526 5.666495 6.564189 8.234043 9.338798 44 H 7.101546 8.264567 3.739658 4.574160 6.584465 45 H 7.985999 6.764705 7.383911 9.193941 11.159238 46 H 5.410241 4.809986 4.430577 5.916697 9.453751 47 H 9.686116 8.518118 8.764758 10.624365 13.251021 48 H 7.716471 7.080956 6.490654 7.973169 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128148 0.000000 43 H 10.392407 7.465829 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551908 9.162440 2.247662 10.213646 0.000000 46 H 8.373057 8.100891 4.775004 7.773800 4.281633 47 H 13.082138 11.137019 4.691920 11.499544 2.448972 48 H 10.396493 10.303184 6.323593 9.414991 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654142057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255947255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2754 1518. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1327 227. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003278 -0.000001952 2 9 0.000000438 -0.000003497 -0.000000797 3 9 0.000000181 -0.000000133 -0.000000625 4 8 -0.000000265 0.000001405 0.000000586 5 7 -0.000000648 -0.000001822 0.000003065 6 7 0.000000382 0.000000150 -0.000001395 7 7 -0.000000882 -0.000000305 0.000003963 8 7 -0.000001178 -0.000002430 0.000005086 9 7 -0.000000441 0.000005050 0.000000517 10 6 -0.000000046 -0.000000288 0.000000089 11 6 0.000000470 -0.000000771 -0.000001933 12 6 -0.000000191 -0.000001881 0.000001332 13 6 0.000000143 -0.000000270 -0.000000123 14 6 0.000000659 0.000001067 -0.000003124 15 6 0.000000471 -0.000001019 -0.000001790 16 6 0.000000191 -0.000001795 -0.000000743 17 6 -0.000000100 0.000001368 0.000000091 18 6 0.000000352 -0.000000603 -0.000001339 19 6 0.000000249 -0.000001857 -0.000000804 20 6 -0.000000071 0.000001439 -0.000000036 21 6 -0.000000633 -0.000002913 0.000003593 22 6 0.000000511 -0.000002468 -0.000001699 23 6 0.000000127 -0.000000222 -0.000000334 24 6 0.000000133 0.000000575 -0.000000992 25 6 -0.000001119 -0.000000484 0.000005357 26 6 0.000000209 -0.000000087 -0.000000998 27 6 -0.000000067 0.000002444 -0.000000470 28 6 0.000000127 0.000001036 -0.000000576 29 6 -0.000000246 0.000003635 -0.000000198 30 6 -0.000000180 0.000002879 -0.000000134 31 6 -0.000000104 0.000004216 0.000000070 32 1 0.000000680 -0.000001876 -0.000002445 33 1 -0.000000283 -0.000001674 0.000001655 34 1 0.000000007 -0.000003214 0.000000778 35 1 0.000000481 0.000002235 -0.000002631 36 1 0.000000673 0.000001318 -0.000003268 37 1 0.000001007 0.000000720 -0.000004502 38 1 -0.000000535 0.000001471 0.000001896 39 1 -0.000000237 0.000002610 0.000000422 40 1 0.000000462 -0.000003096 -0.000001104 41 1 -0.000000206 0.000002705 0.000000168 42 1 -0.000000468 -0.000004337 0.000003079 43 1 0.000000576 -0.000003421 -0.000001688 44 1 -0.000001485 0.000000383 0.000006283 45 1 0.000000402 -0.000001544 -0.000001327 46 1 -0.000000042 0.000002992 -0.000000480 47 1 0.000000134 0.000000511 -0.000000679 48 1 -0.000000322 0.000005074 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000001869 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 0.000000040 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= 2.73D-12 DEPred=-4.55D-12 R=-6.00D-01 Trust test=-6.00D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.07220887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 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D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 -0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06201 0.00000 0.00000 0.00004 0.00004 -3.06197 D90 0.07935 0.00000 0.00000 0.00004 0.00004 0.07939 D91 0.08231 0.00000 0.00000 0.00004 0.00004 0.08235 D92 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05948 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000028 0.000004 NO Predicted change in Energy=-1.166154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568430 2.601307 2 9 0 -3.556841 -0.948635 1.732519 3 9 0 -6.924160 -0.956248 -1.508454 4 8 0 -0.782459 0.317875 -1.213051 5 7 0 -2.185527 1.986132 0.811775 6 7 0 1.563813 -1.043255 0.235934 7 7 0 -1.977172 2.728121 -0.296790 8 7 0 -3.800005 3.456464 0.806316 9 7 0 8.661255 0.770448 -1.745200 10 6 0 -1.503147 -0.183671 -0.114872 11 6 0 -0.863787 -1.545498 0.272745 12 6 0 -1.377449 0.813521 1.056473 13 6 0 -2.968396 -0.395093 -0.486708 14 6 0 -0.773880 -2.473133 -0.935624 15 6 0 0.492093 -1.363900 0.888212 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407395 -0.218016 -1.795945 18 6 0 2.656649 -0.934449 1.064377 19 6 0 -5.260750 -0.965013 0.137135 20 6 0 -4.734524 -0.403551 -2.158111 21 6 0 -3.281081 2.423667 1.445404 22 6 0 2.397086 -1.182576 2.384959 23 6 0 -5.637955 -0.774192 -1.180011 24 6 0 3.953445 -0.572926 0.482732 25 6 0 -2.970387 3.596939 -0.251955 26 6 0 5.120812 -0.537414 1.252834 27 6 0 4.031233 -0.254633 -0.876971 28 6 0 6.331913 -0.191566 0.686064 29 6 0 5.237731 0.091876 -1.455184 30 6 0 6.396816 0.125688 -0.674851 31 6 0 7.646048 0.481575 -1.265325 32 1 0 -1.518433 -1.986319 1.025291 33 1 0 -0.334425 1.113633 1.139840 34 1 0 -1.701182 0.378223 1.996740 35 1 0 -0.098825 -2.050042 -1.675076 36 1 0 -1.754760 -2.608260 -1.388266 37 1 0 -0.394634 -3.447272 -0.632340 38 1 0 -1.022493 1.255027 -1.303287 39 1 0 -2.679142 0.066384 -2.540511 40 1 0 -5.972092 -1.251224 0.896113 41 1 0 -5.068054 -0.265308 -3.175538 42 1 0 -3.649213 1.970908 2.350768 43 1 0 3.071658 -1.160809 3.223312 44 1 0 -3.091770 4.355837 -1.006496 45 1 0 5.088284 -0.786954 2.303815 46 1 0 3.129386 -0.282478 -1.469857 47 1 0 7.228780 -0.167851 1.287715 48 1 0 5.289330 0.337110 -2.506084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431879 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.521002 4.240003 6.279422 0.000000 5 N 4.941976 3.367659 6.041167 2.975164 0.000000 6 N 2.557707 5.335712 8.665804 3.075261 4.854517 7 N 5.853845 4.486868 6.286126 2.841858 1.350139 8 N 7.008938 4.507979 5.881371 4.799393 2.183677 9 N 9.329282 12.819191 15.682560 9.469517 11.210205 10 C 3.787831 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120854 6.344132 2.384610 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411268 2.822972 14 C 3.954013 4.145836 6.360426 2.804775 4.993114 15 C 1.743646 4.156822 7.804549 2.977945 4.289313 16 C 5.209072 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741757 3.626490 18 C 2.533757 6.249326 9.920274 4.310738 5.660412 19 C 6.519263 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585650 21 C 5.786127 3.395718 5.781101 4.212464 1.339089 22 C 1.710648 5.994135 10.104232 5.030560 5.789297 23 C 7.460999 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622829 11.064992 5.108620 6.659131 25 C 6.973052 4.994427 6.159758 4.057461 2.083800 26 C 4.693867 8.700624 12.364525 6.454511 7.742442 27 C 4.962486 8.054188 10.995984 4.859254 6.820630 28 C 6.064792 9.972747 13.458236 7.381088 8.792324 29 C 6.276921 9.412153 12.207088 6.029295 7.989498 30 C 6.749112 10.296839 13.390813 7.201985 8.906622 31 C 8.172087 11.684917 14.642999 8.430259 10.160606 32 H 2.789245 2.394174 6.058283 3.295625 4.033729 33 H 3.239398 3.871458 7.397465 2.523899 2.072549 34 H 3.183855 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978220 6.914430 2.507559 5.179716 36 H 4.821293 3.967512 5.428286 3.088420 5.112160 37 H 3.909530 4.672826 7.043259 3.829356 5.900394 38 H 5.132297 4.527159 6.305672 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328691 3.894472 40 H 6.937045 2.573825 2.602958 5.817468 4.982536 41 H 8.298030 5.180707 2.588763 4.749503 5.410786 42 H 5.647610 2.985715 5.846975 4.863291 2.123937 43 H 2.442976 6.797388 11.061096 6.059872 6.584584 44 H 7.926608 5.987981 6.569431 4.656256 3.121360 45 H 4.423413 8.665490 12.604002 6.932144 7.926192 46 H 4.890310 7.443427 10.076172 3.965968 6.212949 47 H 6.762500 10.822989 14.448039 8.406528 9.669299 48 H 7.097243 9.893111 12.322231 6.207973 8.342718 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588682 10.913593 13.000305 0.000000 10 C 3.204402 2.955727 4.401673 10.338442 0.000000 11 C 2.479283 4.452843 5.824577 10.008104 1.553577 12 C 3.573782 2.420058 3.593955 10.422418 1.543450 13 C 4.635002 3.282233 4.147044 11.755470 1.526406 14 C 2.980253 5.376714 6.881272 10.009895 2.539114 15 C 1.294938 4.924036 6.454822 8.844519 2.525885 16 C 5.503999 4.074001 4.243757 12.872230 2.558086 17 C 5.433458 3.601767 4.519703 12.109169 2.540344 18 C 1.375662 6.061311 7.812496 6.845121 4.388416 19 C 6.825727 4.960787 4.704363 14.155467 3.846243 20 C 6.768288 4.568902 4.955892 13.453463 3.829487 21 C 6.079092 2.197296 1.320752 12.471266 3.520472 22 C 2.309125 6.451315 7.900427 7.753214 4.739069 23 C 7.344574 5.142723 5.022151 14.393498 4.310438 24 C 2.447950 6.832041 8.743951 5.378830 5.503003 25 C 6.506028 1.320352 1.352013 12.062915 4.057659 26 C 3.733925 7.965327 9.784244 4.820108 6.772930 27 C 2.819334 6.733079 8.828023 4.820967 5.587055 28 C 4.864439 8.861798 10.769325 3.501764 7.875895 29 C 4.200723 7.768301 9.905328 3.502154 6.878357 30 C 5.055084 8.777201 10.828808 2.586320 7.925824 31 C 6.447671 9.929320 12.006407 1.159471 9.245207 32 H 3.318538 4.917752 5.905710 10.904193 2.133013 33 H 3.012063 2.714608 4.196468 9.453226 2.150165 34 H 3.972560 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315891 7.083619 9.203211 2.808861 36 H 4.012505 5.451398 6.766099 10.956115 2.750178 37 H 3.220049 6.383768 7.831211 10.051704 3.485351 38 H 3.786857 2.023476 4.124479 9.705931 1.926969 39 H 5.190628 3.551322 4.893898 11.390032 2.707253 40 H 7.567626 5.763470 5.185398 15.006617 4.704597 41 H 7.498334 5.177002 5.595954 13.842420 4.699245 42 H 6.382268 3.221592 2.148243 13.029416 3.914995 43 H 3.348408 7.280493 8.624433 7.723953 5.746922 44 H 7.236594 2.096538 2.144005 12.309927 4.891406 45 H 4.094351 8.309006 9.962469 5.620155 7.047053 46 H 2.437114 6.042907 8.196165 5.637912 4.827640 47 H 5.827900 9.779922 11.619015 3.482953 8.843870 48 H 4.827374 7.962410 10.164565 3.483763 7.219892 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842435 4.483206 17 C 3.537178 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396522 5.859855 4.258648 2.213768 19 C 4.437188 4.369027 2.443129 4.853581 5.815362 20 C 4.711232 4.804661 2.431639 4.632963 6.125347 21 C 4.792985 2.523421 3.431652 5.994497 5.375218 22 C 3.902108 4.471732 6.136366 4.769363 2.429430 23 C 5.049564 5.067012 2.784050 5.158038 6.496367 24 C 4.918914 5.538035 6.991660 5.288678 3.573655 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640103 8.275357 6.579038 4.716044 27 C 5.191281 5.842345 7.011907 5.292853 4.107537 28 C 7.333625 7.783422 9.376170 7.637258 5.959759 29 C 6.549447 7.112650 8.277415 6.556575 5.489251 30 C 7.510470 7.994359 9.381567 7.631563 6.287113 31 C 8.882115 9.323327 10.679008 8.929400 7.695620 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715528 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158874 3.519305 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727416 38 H 3.217453 2.426807 2.678849 3.754485 3.735695 39 H 3.715924 3.897552 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645328 6.465172 41 H 5.586180 5.717898 3.413973 5.322747 6.973965 42 H 4.943874 2.859311 3.756693 6.230362 5.514565 43 H 4.933716 5.328013 7.129714 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334649 6.776657 8.535260 6.906673 4.843736 46 H 4.536222 5.281582 6.177556 4.507755 3.699362 47 H 8.271500 8.665087 10.352903 8.619752 6.853692 48 H 7.009062 7.573950 8.532528 6.864861 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742948 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408839 4.183394 6.832185 4.136884 4.805307 22 C 6.630143 7.218194 1.368531 7.983890 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713644 1.466523 9.229007 9.082045 25 C 4.524885 4.138691 7.343687 5.119429 4.769646 26 C 9.089196 9.062416 2.503048 10.450094 10.429770 27 C 8.086089 7.495268 2.473957 9.374114 8.860135 28 C 10.280446 10.050631 3.768628 11.631397 11.428048 29 C 9.401576 8.657388 3.750135 10.671017 10.009267 30 C 10.425309 9.874084 4.258832 11.736601 11.242192 31 C 11.767859 11.088264 5.685660 13.063114 12.444239 32 H 2.762136 3.828112 4.305725 3.979551 4.794001 33 H 4.117597 4.453681 3.625859 5.440117 5.704314 34 H 2.948121 4.201324 4.645762 4.234730 5.203376 35 H 4.561419 3.783856 4.042498 5.577353 4.943072 36 H 3.386627 2.934394 5.317672 4.161620 3.785815 37 H 4.563279 4.567144 4.301565 5.516593 5.516055 38 H 3.950531 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636193 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350050 4.695220 7.061147 4.014580 5.210177 43 H 7.542378 8.249844 2.210084 8.887737 9.511553 44 H 5.392712 4.652202 8.082077 5.858653 5.164942 45 H 9.207325 9.450306 2.733278 10.574910 10.795524 46 H 7.330117 6.545227 2.659114 8.569869 7.894899 47 H 11.206168 11.074281 4.641329 12.567723 12.451904 48 H 9.742645 8.743311 4.614765 10.953827 10.057202 21 22 23 24 25 21 C 0.000000 22 C 6.791858 0.000000 23 C 4.761719 8.799868 0.000000 24 C 7.889529 2.532270 9.736538 0.000000 25 C 2.086653 7.655510 5.204228 8.115847 0.000000 26 C 8.910493 3.019375 11.032945 1.398951 9.210036 27 C 8.126293 3.764532 9.687878 1.398626 8.015480 28 C 9.991281 4.399001 12.128455 2.417414 10.087885 29 C 9.296280 4.943702 10.913586 2.418030 9.005911 30 C 10.170441 5.203059 12.078936 2.792512 9.998646 31 C 11.424619 6.606479 13.343499 4.219359 11.110405 32 H 4.767746 4.222083 4.827326 5.677455 5.908663 33 H 3.239188 3.779424 6.088762 4.654256 3.879716 34 H 2.642706 4.402568 5.188255 5.930574 4.126456 35 H 6.314920 4.844166 5.705685 4.822748 6.493037 36 H 5.973243 5.788577 4.299579 6.342462 6.424441 37 H 6.864148 4.693254 5.910814 5.330201 7.510000 38 H 3.744628 5.589149 5.043353 5.593857 3.222443 39 H 4.669757 7.182495 3.363348 7.317098 4.217479 40 H 4.587820 8.500854 2.156269 9.957272 5.816612 41 H 5.637106 9.353545 2.136792 9.739867 5.278683 42 H 1.077124 6.819337 4.894596 8.231710 3.143079 43 H 7.507777 1.076271 9.767092 2.938355 8.439192 44 H 3.127448 8.503148 5.729779 8.726142 1.077030 45 H 9.005067 2.721332 11.277829 2.156388 9.523269 46 H 7.544273 4.025673 8.785901 2.139168 7.330784 47 H 10.825803 5.057557 13.115266 3.397043 10.980311 48 H 9.665398 5.881906 11.063409 3.397907 9.161359 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116872 8.060034 7.491155 8.366733 33 H 5.700731 4.999864 6.808048 6.231136 7.041217 34 H 6.923250 6.443548 8.159237 7.755404 8.531046 35 H 6.172950 4.573603 7.098120 5.754563 6.922977 36 H 7.650967 6.267272 8.691233 7.496009 8.627376 37 H 6.514698 5.462700 7.588428 6.702699 7.674089 38 H 6.891067 5.291594 7.754833 6.369176 7.531035 39 H 8.694442 6.920950 9.574781 7.990961 9.265917 40 H 11.121569 10.208013 12.351338 11.532244 12.544070 41 H 11.112943 9.385124 12.036472 10.454492 11.740935 42 H 9.187517 8.623258 10.347483 9.848543 10.652788 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823186 8.485893 10.599502 9.368206 10.394105 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358963 3.320347 0.000000 34 H 9.900629 2.562844 1.772888 0.000000 35 H 8.158434 3.051447 4.241238 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514446 1.770872 37 H 8.971570 2.478921 4.893476 4.822193 1.768347 38 H 8.703062 4.021760 2.542106 3.481320 3.451792 39 H 10.411918 4.275018 4.487696 4.651914 3.447647 40 H 13.897056 4.515765 6.118435 4.701824 6.460990 41 H 12.878476 5.762695 6.552191 6.205032 5.489071 42 H 11.953123 4.685804 3.631678 2.541024 6.706766 43 H 6.615914 5.155744 4.595144 5.162664 5.902280 44 H 11.418303 6.842989 4.766718 5.174416 7.102113 45 H 4.570567 6.835335 5.862836 6.895563 6.658308 46 H 4.585395 5.543560 4.556054 5.982325 3.686155 47 H 2.667186 8.938088 7.672427 8.974694 8.124935 48 H 2.667297 8.013399 6.747026 8.315310 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791241 0.000000 39 H 3.055466 4.604983 2.384969 0.000000 40 H 4.984559 6.186020 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207907 6.989127 4.556782 5.337871 4.230121 43 H 6.830526 5.666493 6.564179 8.234037 9.338814 44 H 7.101549 8.264566 3.739655 4.574153 6.584475 45 H 7.985980 6.764664 7.383934 9.193943 11.159261 46 H 5.410249 4.809997 4.430549 5.916671 9.453739 47 H 9.686096 8.518078 8.764781 10.624363 13.251041 48 H 7.716471 7.080954 6.490640 7.973144 11.870863 41 42 43 44 45 41 H 0.000000 42 H 6.128118 0.000000 43 H 10.392407 7.465862 0.000000 44 H 5.474068 4.155701 9.290453 0.000000 45 H 11.551910 9.162525 2.247670 10.213704 0.000000 46 H 8.373031 8.100884 4.775001 7.773767 4.281633 47 H 13.082135 11.137104 4.691925 11.499605 2.448973 48 H 10.396465 10.303196 6.323591 9.414976 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650760388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252565477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003324 -0.000002171 2 9 0.000000372 -0.000003452 -0.000000914 3 9 0.000000128 -0.000000149 -0.000000594 4 8 -0.000000159 0.000001375 0.000000680 5 7 -0.000000504 -0.000001775 0.000002926 6 7 0.000000247 0.000000184 -0.000001396 7 7 -0.000000931 -0.000000052 0.000004009 8 7 -0.000000866 -0.000002105 0.000005176 9 7 -0.000000423 0.000005127 0.000000479 10 6 0.000000103 -0.000000375 -0.000000095 11 6 0.000000471 -0.000000455 -0.000001843 12 6 -0.000000198 -0.000001885 0.000001364 13 6 -0.000000032 -0.000000280 -0.000000226 14 6 0.000000702 0.000000963 -0.000003199 15 6 0.000000473 -0.000001097 -0.000001721 16 6 0.000000295 -0.000001914 -0.000000432 17 6 -0.000000130 0.000001343 0.000000102 18 6 0.000000342 -0.000000613 -0.000001366 19 6 0.000000298 -0.000001842 -0.000000704 20 6 -0.000000072 0.000001417 -0.000000027 21 6 -0.000000785 -0.000003101 0.000003797 22 6 0.000000568 -0.000002500 -0.000001623 23 6 0.000000104 -0.000000126 -0.000000651 24 6 0.000000264 0.000000604 -0.000000915 25 6 -0.000001300 -0.000000779 0.000005073 26 6 0.000000229 -0.000000103 -0.000001026 27 6 0.000000020 0.000002455 -0.000000557 28 6 0.000000022 0.000001068 -0.000000602 29 6 -0.000000168 0.000003590 -0.000000143 30 6 -0.000000136 0.000002964 -0.000000251 31 6 -0.000000317 0.000004045 0.000000242 32 1 0.000000669 -0.000001872 -0.000002421 33 1 -0.000000312 -0.000001626 0.000001687 34 1 0.000000005 -0.000003293 0.000000795 35 1 0.000000486 0.000002234 -0.000002641 36 1 0.000000690 0.000001333 -0.000003255 37 1 0.000001001 0.000000737 -0.000004514 38 1 -0.000000525 0.000001398 0.000001951 39 1 -0.000000281 0.000002575 0.000000464 40 1 0.000000403 -0.000003107 -0.000001064 41 1 -0.000000193 0.000002703 0.000000197 42 1 -0.000000471 -0.000004353 0.000003129 43 1 0.000000606 -0.000003379 -0.000001672 44 1 -0.000001475 0.000000381 0.000006296 45 1 0.000000403 -0.000001494 -0.000001349 46 1 -0.000000066 0.000002957 -0.000000517 47 1 0.000000134 0.000000550 -0.000000654 48 1 -0.000000338 0.000005051 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000048 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -3.77D-11 DEPred=-1.17D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.40855377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.498797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568471 2.601289 2 9 0 -3.556833 -0.948626 1.732523 3 9 0 -6.924176 -0.956223 -1.508426 4 8 0 -0.782463 0.317858 -1.213069 5 7 0 -2.185504 1.986126 0.811768 6 7 0 1.563808 -1.043265 0.235924 7 7 0 -1.977161 2.728108 -0.296804 8 7 0 -3.799963 3.456480 0.806336 9 7 0 8.661248 0.770495 -1.745171 10 6 0 -1.503146 -0.183682 -0.114885 11 6 0 -0.863792 -1.545512 0.272729 12 6 0 -1.377432 0.813509 1.056459 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773888 -2.473144 -0.935643 15 6 0 0.492088 -1.363921 0.888197 16 6 0 -3.929420 -0.769886 0.444909 17 6 0 -3.407407 -0.218021 -1.795944 18 6 0 2.656642 -0.934462 1.064370 19 6 0 -5.260754 -0.964995 0.137151 20 6 0 -4.734540 -0.403546 -2.158101 21 6 0 -3.281039 2.423679 1.445417 22 6 0 2.397078 -1.182607 2.384948 23 6 0 -5.637967 -0.774176 -1.179993 24 6 0 3.953437 -0.572927 0.482733 25 6 0 -2.970365 3.596938 -0.251954 26 6 0 5.120794 -0.537370 1.252849 27 6 0 4.031237 -0.254666 -0.876977 28 6 0 6.331895 -0.191511 0.686087 29 6 0 5.237736 0.091853 -1.455183 30 6 0 6.396809 0.125710 -0.674835 31 6 0 7.646041 0.481609 -1.265301 32 1 0 -1.518440 -1.986333 1.025273 33 1 0 -0.334405 1.113614 1.139818 34 1 0 -1.701161 0.378213 1.996729 35 1 0 -0.098827 -2.050057 -1.675091 36 1 0 -1.754768 -2.608263 -1.388289 37 1 0 -0.394651 -3.447288 -0.632360 38 1 0 -1.022494 1.255011 -1.303306 39 1 0 -2.679157 0.066372 -2.540517 40 1 0 -5.972093 -1.251198 0.896135 41 1 0 -5.068075 -0.265304 -3.175526 42 1 0 -3.649158 1.970928 2.350791 43 1 0 3.071649 -1.160849 3.223303 44 1 0 -3.091754 4.355834 -1.006496 45 1 0 5.088257 -0.786880 2.303837 46 1 0 3.129398 -0.282546 -1.469875 47 1 0 7.228753 -0.167759 1.287750 48 1 0 5.289343 0.337061 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722099 4.673629 0.000000 4 O 4.521012 4.240004 6.279423 0.000000 5 N 4.941980 3.367656 6.041169 2.975166 0.000000 6 N 2.557707 5.335703 8.665806 3.075260 4.854498 7 N 5.853855 4.486859 6.286117 2.841857 1.350139 8 N 7.008938 4.507981 5.881392 4.799401 2.183677 9 N 9.329282 12.819174 15.682571 9.469513 11.210161 10 C 3.787834 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822975 14 C 3.954009 4.145847 6.360438 2.804770 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289307 16 C 5.209063 1.352301 3.580336 3.719600 3.281986 17 C 6.196668 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249312 9.920273 4.310740 5.660391 19 C 6.519253 2.334272 2.339866 4.850145 4.315251 20 C 7.350511 4.101349 2.349901 4.127035 4.585656 21 C 5.786123 3.395723 5.781122 4.212471 1.339089 22 C 1.710648 5.994119 10.104226 5.030567 5.789285 23 C 7.460991 3.583895 1.339904 4.976902 4.848286 24 C 3.971890 7.622814 11.064994 5.108619 6.659100 25 C 6.973059 4.994421 6.159757 4.057465 2.083801 26 C 4.693865 8.700599 12.364520 6.454502 7.742388 27 C 4.962488 8.054184 10.995998 4.859264 6.820622 28 C 6.064790 9.972722 13.458234 7.381079 8.792268 29 C 6.276922 9.412147 12.207104 6.029302 7.989482 30 C 6.749111 10.296823 13.390821 7.201983 8.906584 31 C 8.172086 11.684901 14.643008 8.430256 10.160564 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239409 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339229 2.055263 35 H 4.385289 4.978232 6.914451 2.507557 5.179717 36 H 4.821289 3.967531 5.428301 3.088408 5.112162 37 H 3.909524 4.672834 7.043266 3.829353 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328693 3.894479 40 H 6.937033 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410792 42 H 5.647599 2.985729 5.847008 4.863300 2.123937 43 H 2.442976 6.797370 11.061087 6.059880 6.584574 44 H 7.926617 5.987974 6.569425 4.656259 3.121360 45 H 4.423411 8.665457 12.603990 6.932130 7.926124 46 H 4.890313 7.443434 10.076194 3.965992 6.212967 47 H 6.762498 10.822959 14.448033 8.406515 9.669230 48 H 7.097245 9.893111 12.322254 6.207986 8.342717 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588683 10.913559 13.000248 0.000000 10 C 3.204396 2.955724 4.401680 10.338432 0.000000 11 C 2.479284 4.452841 5.824582 10.008106 1.553576 12 C 3.573762 2.420059 3.593955 10.422383 1.543451 13 C 4.635000 3.282227 4.147058 11.755467 1.526407 14 C 2.980260 5.376710 6.881283 10.009911 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503995 4.073993 4.243767 12.872223 2.558087 17 C 5.433461 3.601763 4.519725 12.109177 2.540345 18 C 1.375662 6.061299 7.812471 6.845122 4.388411 19 C 6.825726 4.960777 4.704377 14.155465 3.846244 20 C 6.768292 4.568897 4.955917 13.453475 3.829488 21 C 6.079072 2.197296 1.320752 12.471210 3.520479 22 C 2.309125 6.451314 7.900408 7.753213 4.739067 23 C 7.344576 5.142715 5.022172 14.393505 4.310439 24 C 2.447950 6.832021 8.743915 5.378830 5.502995 25 C 6.506015 1.320352 1.352012 12.062873 4.057660 26 C 3.733927 7.965283 9.784176 4.820109 6.772914 27 C 2.819334 6.733082 8.828014 4.820966 5.587058 28 C 4.864440 8.861752 10.769254 3.501764 7.875879 29 C 4.200724 7.768296 9.905310 3.502154 6.878358 30 C 5.055085 8.777173 10.828760 2.586319 7.925816 31 C 6.447673 9.929289 12.006354 1.159471 9.245199 32 H 3.318539 4.917750 5.905717 10.904196 2.133013 33 H 3.012036 2.714612 4.196465 9.453182 2.150165 34 H 3.972537 3.295220 3.911231 11.024301 2.194048 35 H 2.725797 5.315889 7.083631 9.203224 2.808863 36 H 4.012510 5.451390 6.766114 10.956128 2.750175 37 H 3.220063 6.383765 7.831220 10.051733 3.485350 38 H 3.786853 2.023475 4.124486 9.705918 1.926968 39 H 5.190633 3.551322 4.893921 11.390045 2.707253 40 H 7.567623 5.763459 5.185407 15.006612 4.704598 41 H 7.498339 5.176998 5.595982 13.842439 4.699246 42 H 6.382244 3.221592 2.148243 13.029353 3.915006 43 H 3.348409 7.280496 8.624413 7.723952 5.746921 44 H 7.236583 2.096538 2.144005 12.309888 4.891406 45 H 4.094354 8.308948 9.962382 5.620155 7.047032 46 H 2.437113 6.042937 8.196188 5.637911 4.827654 47 H 5.827902 9.779862 11.618925 3.482954 8.843850 48 H 4.827375 7.962420 10.164566 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870704 18 C 3.659718 4.396501 5.859851 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125347 21 C 4.792990 2.523421 3.431668 5.994508 5.375211 22 C 3.902107 4.471721 6.136362 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158049 6.496366 24 C 4.918915 5.538008 6.991657 5.288688 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156188 26 C 6.147540 6.640058 8.275346 6.579057 4.716045 27 C 5.191283 5.842334 7.011914 5.292855 4.107537 28 C 7.333627 7.783377 9.376160 7.637277 5.959760 29 C 6.549449 7.112635 8.277422 6.556581 5.489252 30 C 7.510472 7.994327 9.381565 7.631576 6.287114 31 C 8.882118 9.323293 10.679006 8.929415 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586178 5.717900 3.413973 5.322751 6.973967 42 H 4.943881 2.859311 3.756715 6.230378 5.514556 43 H 4.933716 5.328003 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334652 6.776602 8.535242 6.906697 4.843737 46 H 4.536223 5.281592 6.177574 4.507745 3.699363 47 H 8.271502 8.665033 10.352889 8.619776 6.853693 48 H 7.009064 7.573944 8.532541 6.864862 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408852 4.183416 6.832156 4.136900 4.805331 22 C 6.630132 7.218194 1.368531 7.983880 8.491537 23 C 2.357851 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713648 1.466523 9.229002 9.082050 25 C 4.524882 4.138697 7.343671 5.119425 4.769651 26 C 9.089180 9.062413 2.503048 10.450080 10.429769 27 C 8.086092 7.495283 2.473957 9.374120 8.860151 28 C 10.280431 10.050631 3.768628 11.631385 11.428050 29 C 9.401579 8.657403 3.750135 10.671024 10.009285 30 C 10.425302 9.874092 4.258832 11.736598 11.242202 31 C 11.767853 11.088273 5.685661 13.063112 12.444251 32 H 2.762135 3.828106 4.305725 3.979549 4.793994 33 H 4.117597 4.453683 3.625834 5.440117 5.704316 34 H 2.948120 4.201326 4.645735 4.234731 5.203378 35 H 4.561434 3.783869 4.042501 5.577371 4.943089 36 H 3.386644 2.934392 5.317676 4.161639 3.785819 37 H 4.563286 4.567143 4.301578 5.516601 5.516057 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350074 4.695248 7.061111 4.014609 5.210210 43 H 7.542366 8.249844 2.210084 8.887724 9.511550 44 H 5.392706 4.652205 8.082065 5.858645 5.164943 45 H 9.207301 9.450297 2.733279 10.574889 10.795516 46 H 7.330130 6.545251 2.659115 8.569885 7.894923 47 H 11.206148 11.074276 4.641329 12.567706 12.451901 48 H 9.742654 8.743334 4.614766 10.953840 10.057227 21 22 23 24 25 21 C 0.000000 22 C 6.791835 0.000000 23 C 4.761739 8.799861 0.000000 24 C 7.889490 2.532270 9.736539 0.000000 25 C 2.086654 7.655504 5.204228 8.115823 0.000000 26 C 8.910425 3.019372 11.032938 1.398951 9.209983 27 C 8.126280 3.764533 9.687890 1.398626 8.015481 28 C 9.991211 4.398999 12.128452 2.417414 10.087829 29 C 9.296258 4.943703 10.913599 2.418030 9.005904 30 C 10.170392 5.203059 12.078941 2.792512 9.998610 31 C 11.424566 6.606479 13.343506 4.219359 11.110366 32 H 4.767754 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779415 6.088764 4.654221 3.879718 34 H 2.642705 4.402548 5.188256 5.930542 4.126456 35 H 6.314931 4.844165 5.705704 4.822755 6.493042 36 H 5.973259 5.788578 4.299593 6.342469 6.424441 37 H 6.864156 4.693259 5.910820 5.330221 7.510002 38 H 3.744635 5.589156 5.043352 5.593852 3.222447 39 H 4.669778 7.182500 3.363347 7.317106 4.217489 40 H 4.587832 8.500840 2.156269 9.957264 5.816606 41 H 5.637131 9.353546 2.136792 9.739876 5.278690 42 H 1.077124 6.819305 4.894629 8.231665 3.143080 43 H 7.507753 1.076271 9.767084 2.938355 8.439187 44 H 3.127449 8.503146 5.729774 8.726122 1.077030 45 H 9.004981 2.721328 11.277815 2.156389 9.523199 46 H 7.544288 4.025676 8.785922 2.139168 7.330814 47 H 10.825716 5.057553 13.115257 3.397043 10.980238 48 H 9.665393 5.881907 11.063430 3.397907 9.161370 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491157 8.366735 33 H 5.700677 4.999848 6.807993 6.231114 7.041176 34 H 6.923201 6.443532 8.159188 7.755384 8.531010 35 H 6.172965 4.573603 7.098137 5.754567 6.922988 36 H 7.650983 6.267272 8.691250 7.496012 8.627388 37 H 6.514734 5.462706 7.588465 6.702711 7.674115 38 H 6.891048 5.291604 7.754814 6.369182 7.531026 39 H 8.694444 6.920969 9.574786 7.990981 9.265929 40 H 11.121552 10.208017 12.351323 11.532248 12.544065 41 H 11.112946 9.385144 12.036478 10.454515 11.740951 42 H 9.187442 8.623238 10.347406 9.848515 10.652732 43 H 2.910397 4.307467 4.243381 5.305603 5.282746 44 H 9.823137 8.485899 10.599450 9.368204 10.394074 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358920 3.320351 0.000000 34 H 9.900592 2.562848 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684681 0.000000 36 H 9.896345 2.503583 4.718169 4.514450 1.770872 37 H 8.971598 2.478919 4.893472 4.822192 1.768347 38 H 8.703051 4.021759 2.542108 3.481320 3.451790 39 H 10.411931 4.275011 4.487699 4.651916 3.447656 40 H 13.897051 4.515764 6.118435 4.701824 6.461009 41 H 12.878494 5.762687 6.552194 6.205034 5.489086 42 H 11.953064 4.685816 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595138 5.162645 5.902277 44 H 11.418268 6.842988 4.766721 5.174416 7.102117 45 H 4.570566 6.835339 5.862771 6.895502 6.658328 46 H 4.585395 5.543560 4.556061 5.982328 3.686143 47 H 2.667186 8.938092 7.672363 8.974636 8.124956 48 H 2.667297 8.013400 6.747015 8.315299 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055453 4.604979 2.384971 0.000000 40 H 4.984581 6.186030 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494028 4.285751 42 H 6.207932 6.989140 4.556789 5.337896 4.230147 43 H 6.830526 5.666496 6.564188 8.234042 9.338798 44 H 7.101545 8.264566 3.739658 4.574161 6.584465 45 H 7.986001 6.764710 7.383907 9.193939 11.159237 46 H 5.410239 4.809984 4.430580 5.916699 9.453753 47 H 9.686118 8.518123 8.764754 10.624364 13.251020 48 H 7.716470 7.080956 6.490655 7.973170 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128151 0.000000 43 H 10.392407 7.465826 0.000000 44 H 5.474072 4.155702 9.290454 0.000000 45 H 11.551907 9.162431 2.247661 10.213638 0.000000 46 H 8.373059 8.100893 4.775005 7.773804 4.281633 47 H 13.082138 11.137010 4.691919 11.499536 2.448972 48 H 10.396495 10.303184 6.323593 9.414993 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654207136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256012350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2375 713. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003234 -0.000001945 2 9 0.000000424 -0.000003488 -0.000000886 3 9 0.000000129 -0.000000139 -0.000000653 4 8 -0.000000332 0.000001443 0.000000562 5 7 -0.000000769 -0.000001737 0.000003080 6 7 0.000000388 0.000000157 -0.000001483 7 7 -0.000000930 -0.000000570 0.000004070 8 7 -0.000001435 -0.000002536 0.000005064 9 7 -0.000000307 0.000005068 0.000000464 10 6 -0.000000135 -0.000000262 0.000000136 11 6 0.000000461 -0.000000857 -0.000001960 12 6 -0.000000246 -0.000001773 0.000001334 13 6 0.000000082 -0.000000310 -0.000000078 14 6 0.000000635 0.000001067 -0.000003113 15 6 0.000000427 -0.000001037 -0.000001727 16 6 0.000000264 -0.000001748 -0.000000818 17 6 -0.000000001 0.000001372 0.000000219 18 6 0.000000352 -0.000000617 -0.000001224 19 6 0.000000327 -0.000001855 -0.000000774 20 6 -0.000000074 0.000001455 -0.000000093 21 6 -0.000000353 -0.000002993 0.000003524 22 6 0.000000464 -0.000002486 -0.000001669 23 6 0.000000140 -0.000000255 -0.000000220 24 6 0.000000109 0.000000570 -0.000001008 25 6 -0.000000929 -0.000000300 0.000005424 26 6 0.000000349 -0.000000066 -0.000000951 27 6 -0.000000013 0.000002491 -0.000000590 28 6 0.000000186 0.000001102 -0.000000884 29 6 0.000000039 0.000003670 -0.000000061 30 6 0.000000005 0.000002913 -0.000000211 31 6 -0.000000693 0.000004081 0.000000323 32 1 0.000000697 -0.000001871 -0.000002462 33 1 -0.000000276 -0.000001699 0.000001653 34 1 0.000000024 -0.000003191 0.000000747 35 1 0.000000481 0.000002240 -0.000002634 36 1 0.000000678 0.000001316 -0.000003267 37 1 0.000001011 0.000000718 -0.000004499 38 1 -0.000000521 0.000001474 0.000001866 39 1 -0.000000226 0.000002625 0.000000396 40 1 0.000000466 -0.000003097 -0.000001119 41 1 -0.000000217 0.000002708 0.000000139 42 1 -0.000000470 -0.000004306 0.000003032 43 1 0.000000566 -0.000003434 -0.000001707 44 1 -0.000001508 0.000000418 0.000006255 45 1 0.000000382 -0.000001572 -0.000001309 46 1 -0.000000081 0.000003000 -0.000000474 47 1 0.000000065 0.000000482 -0.000000685 48 1 -0.000000365 0.000005061 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001872 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 0.000000081 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= 6.37D-11 DEPred=-1.50D-11 R=-4.25D+00 Trust test=-4.25D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.14963085D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 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-3.13921 D102 0.00845 -0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.849908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744629 -1.568407 2.601317 2 9 0 -3.556846 -0.948639 1.732517 3 9 0 -6.924151 -0.956264 -1.508470 4 8 0 -0.782457 0.317884 -1.213041 5 7 0 -2.185541 1.986135 0.811778 6 7 0 1.563816 -1.043249 0.235940 7 7 0 -1.977179 2.728128 -0.296783 8 7 0 -3.800029 3.456456 0.806305 9 7 0 8.661259 0.770421 -1.745216 10 6 0 -1.503147 -0.183664 -0.114864 11 6 0 -0.863784 -1.545489 0.272755 12 6 0 -1.377458 0.813528 1.056481 13 6 0 -2.968394 -0.395092 -0.486707 14 6 0 -0.773875 -2.473126 -0.935612 15 6 0 0.492095 -1.363887 0.888221 16 6 0 -3.929420 -0.769899 0.444899 17 6 0 -3.407389 -0.218015 -1.795945 18 6 0 2.656653 -0.934440 1.064381 19 6 0 -5.260748 -0.965024 0.137126 20 6 0 -4.734515 -0.403555 -2.158117 21 6 0 -3.281104 2.423662 1.445396 22 6 0 2.397091 -1.182558 2.384965 23 6 0 -5.637949 -0.774203 -1.180021 24 6 0 3.953449 -0.572925 0.482732 25 6 0 -2.970399 3.596940 -0.251956 26 6 0 5.120823 -0.537442 1.252824 27 6 0 4.031230 -0.254610 -0.876966 28 6 0 6.331924 -0.191601 0.686050 29 6 0 5.237729 0.091892 -1.455183 30 6 0 6.396820 0.125675 -0.674859 31 6 0 7.646051 0.481554 -1.265338 32 1 0 -1.518429 -1.986311 1.025302 33 1 0 -0.334436 1.113645 1.139852 34 1 0 -1.701195 0.378229 1.996747 35 1 0 -0.098824 -2.050034 -1.675066 36 1 0 -1.754755 -2.608259 -1.388252 37 1 0 -0.394624 -3.447263 -0.632327 38 1 0 -1.022493 1.255036 -1.303277 39 1 0 -2.679133 0.066390 -2.540508 40 1 0 -5.972092 -1.251240 0.896101 41 1 0 -5.068042 -0.265312 -3.175545 42 1 0 -3.649243 1.970898 2.350755 43 1 0 3.071664 -1.160786 3.223317 44 1 0 -3.091780 4.355839 -1.006497 45 1 0 5.088301 -0.787003 2.303801 46 1 0 3.129377 -0.282434 -1.469845 47 1 0 7.228797 -0.167909 1.287694 48 1 0 5.289322 0.337143 -2.506079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431885 0.000000 3 F 8.722113 4.673629 0.000000 4 O 4.520997 4.240003 6.279421 0.000000 5 N 4.941974 3.367661 6.041167 2.975164 0.000000 6 N 2.557707 5.335717 8.665802 3.075261 4.854527 7 N 5.853839 4.486872 6.286132 2.841859 1.350139 8 N 7.008939 4.507979 5.881362 4.799389 2.183677 9 N 9.329282 12.819200 15.682554 9.469519 11.210230 10 C 3.787829 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120852 6.344131 2.384610 3.809194 12 C 3.544486 2.883052 6.362149 2.398003 1.444952 13 C 4.969819 2.361704 4.123946 2.411268 2.822971 14 C 3.954015 4.145829 6.360419 2.804778 4.993114 15 C 1.743646 4.156825 7.804550 2.977942 4.289316 16 C 5.209077 1.352301 3.580335 3.719598 3.281987 17 C 6.196670 3.606410 3.604895 2.741757 3.626488 18 C 2.533757 6.249334 9.920275 4.310737 5.660425 19 C 6.519269 2.334272 2.339866 4.850143 4.315252 20 C 7.350518 4.101348 2.349901 4.127033 4.585648 21 C 5.786129 3.395716 5.781092 4.212460 1.339089 22 C 1.710648 5.994144 10.104236 5.030556 5.789304 23 C 7.461003 3.583894 1.339904 4.976900 4.848283 24 C 3.971890 7.622838 11.064991 5.108620 6.659148 25 C 6.973048 4.994431 6.159760 4.057460 2.083800 26 C 4.693868 8.700640 12.364529 6.454518 7.742475 27 C 4.962486 8.054190 10.995976 4.859247 6.820633 28 C 6.064793 9.972761 13.458238 7.381094 8.792358 29 C 6.276920 9.412156 12.207079 6.029291 7.989506 30 C 6.749111 10.296848 13.390809 7.201986 8.906645 31 C 8.172086 11.684926 14.642993 8.430260 10.160629 32 H 2.789247 2.394172 6.058286 3.295625 4.033728 33 H 3.239392 3.871459 7.397464 2.523899 2.072549 34 H 3.183857 2.296484 6.430140 3.339230 2.055263 35 H 4.385297 4.978214 6.914418 2.507560 5.179715 36 H 4.821294 3.967502 5.428277 3.088426 5.112159 37 H 3.909533 4.672821 7.043254 3.829357 5.900393 38 H 5.132290 4.527160 6.305673 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328690 3.894468 40 H 6.937052 2.573824 2.602958 5.817468 4.982537 41 H 8.298032 5.180707 2.588763 4.749502 5.410783 42 H 5.647616 2.985708 5.846959 4.863287 2.123936 43 H 2.442976 6.797399 11.061101 6.059867 6.584591 44 H 7.926603 5.987986 6.569436 4.656255 3.121360 45 H 4.423414 8.665509 12.604010 6.932154 7.926235 46 H 4.890308 7.443422 10.076159 3.965953 6.212936 47 H 6.762502 10.823007 14.448044 8.406537 9.669341 48 H 7.097242 9.893110 12.322217 6.207964 8.342717 6 7 8 9 10 6 N 0.000000 7 N 5.200550 0.000000 8 N 7.024493 2.251677 0.000000 9 N 7.588680 10.913613 13.000337 0.000000 10 C 3.204406 2.955729 4.401670 10.338447 0.000000 11 C 2.479283 4.452844 5.824575 10.008101 1.553577 12 C 3.573794 2.420058 3.593954 10.422438 1.543450 13 C 4.635003 3.282237 4.147037 11.755471 1.526406 14 C 2.980249 5.376717 6.881266 10.009886 2.539114 15 C 1.294938 4.924036 6.454824 8.844518 2.525886 16 C 5.504001 4.074006 4.243752 12.872233 2.558086 17 C 5.433457 3.601769 4.519691 12.109164 2.540344 18 C 1.375662 6.061318 7.812511 6.845121 4.388419 19 C 6.825728 4.960793 4.704358 14.155468 3.846243 20 C 6.768286 4.568906 4.955880 13.453456 3.829487 21 C 6.079104 2.197296 1.320751 12.471297 3.520468 22 C 2.309125 6.451315 7.900438 7.753214 4.739071 23 C 7.344573 5.142729 5.022142 14.393493 4.310438 24 C 2.447949 6.832052 8.743971 5.378829 5.503007 25 C 6.506036 1.320352 1.352013 12.062940 4.057658 26 C 3.733924 7.965354 9.784284 4.820108 6.772940 27 C 2.819334 6.733076 8.828026 4.820966 5.587054 28 C 4.864438 8.861827 10.769367 3.501763 7.875905 29 C 4.200723 7.768302 9.905337 3.502154 6.878357 30 C 5.055083 8.777218 10.828836 2.586319 7.925829 31 C 6.447670 9.929338 12.006436 1.159471 9.245212 32 H 3.318538 4.917752 5.905707 10.904191 2.133013 33 H 3.012077 2.714605 4.196469 9.453251 2.150165 34 H 3.972573 3.295219 3.911233 11.024361 2.194048 35 H 2.725791 5.315892 7.083612 9.203203 2.808860 36 H 4.012503 5.451403 6.766092 10.956106 2.750179 37 H 3.220041 6.383770 7.831206 10.051686 3.485351 38 H 3.786859 2.023476 4.124476 9.705937 1.926969 39 H 5.190625 3.551322 4.893885 11.390024 2.707253 40 H 7.567627 5.763477 5.185395 15.006619 4.704597 41 H 7.498330 5.177005 5.595940 13.842409 4.699245 42 H 6.382281 3.221592 2.148242 13.029451 3.914990 43 H 3.348409 7.280493 8.624444 7.723953 5.746923 44 H 7.236600 2.096538 2.144005 12.309949 4.891406 45 H 4.094350 8.309042 9.962522 5.620154 7.047067 46 H 2.437114 6.042886 8.196148 5.637912 4.827631 47 H 5.827899 9.779958 11.619069 3.482952 8.843883 48 H 4.827374 7.962401 10.164561 3.483763 7.219888 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055430 0.000000 15 C 1.500062 2.874835 3.847593 2.481826 0.000000 16 C 3.166906 3.064927 1.389943 3.842428 4.483208 17 C 3.537179 3.649799 1.392184 3.572267 4.870703 18 C 3.659717 4.396534 5.859857 4.258644 2.213768 19 C 4.437187 4.369027 2.443129 4.853573 5.815363 20 C 4.711233 4.804660 2.431639 4.632959 6.125346 21 C 4.792983 2.523421 3.431644 5.994492 5.375222 22 C 3.902109 4.471739 6.136369 4.769362 2.429430 23 C 5.049563 5.067012 2.784050 5.158031 6.496367 24 C 4.918913 5.538051 6.991663 5.288673 3.573655 25 C 5.581911 3.463647 3.998928 6.491364 6.156190 26 C 6.147538 6.640131 8.275365 6.579027 4.716044 27 C 5.191281 5.842350 7.011902 5.292853 4.107536 28 C 7.333624 7.783449 9.376176 7.637246 5.959759 29 C 6.549446 7.112659 8.277412 6.556573 5.489250 30 C 7.510468 7.994378 9.381568 7.631554 6.287112 31 C 8.882113 9.323346 10.679008 8.929391 7.695619 32 H 1.090509 2.803559 2.630693 2.153261 2.109125 33 H 2.846588 1.088539 3.443794 4.167204 2.623860 34 H 2.715528 1.085537 2.893331 4.193909 3.012361 35 H 2.152612 4.158875 3.519299 1.086965 2.718533 36 H 2.163852 4.222286 2.680263 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727415 38 H 3.217453 2.426806 2.678850 3.754488 3.735692 39 H 3.715925 3.897551 2.124791 3.557364 4.884523 40 H 5.154605 5.039806 3.415750 5.645320 6.465173 41 H 5.586180 5.717897 3.413973 5.322744 6.973965 42 H 4.943869 2.859311 3.756681 6.230353 5.514570 43 H 4.933717 5.328019 7.129717 5.814387 3.485412 44 H 6.436313 4.443281 4.780874 7.211967 7.010662 45 H 6.334648 6.776691 8.535271 6.906657 4.843735 46 H 4.536221 5.281574 6.177545 4.507762 3.699361 47 H 8.271499 8.665120 10.352913 8.619737 6.853691 48 H 7.009061 7.573951 8.532520 6.864862 6.117855 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617189 6.742947 0.000000 19 C 1.380302 2.780238 7.971574 0.000000 20 C 2.749196 1.388113 8.080576 2.420807 0.000000 21 C 3.408832 4.183384 6.832202 4.136877 4.805296 22 C 6.630149 7.218194 1.368531 7.983896 8.491539 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885420 7.713641 1.466523 9.229010 9.082042 25 C 4.524888 4.138688 7.343696 5.119433 4.769645 26 C 9.089207 9.062419 2.503048 10.450102 10.429772 27 C 8.086087 7.495259 2.473957 9.374110 8.860125 28 C 10.280455 10.050633 3.768628 11.631404 11.428048 29 C 9.401575 8.657379 3.750135 10.671014 10.009257 30 C 10.425312 9.874080 4.258832 11.736602 11.242186 31 C 11.767862 11.088259 5.685660 13.063115 12.444232 32 H 2.762137 3.828116 4.305725 3.979553 4.794005 33 H 4.117597 4.453680 3.625874 5.440117 5.704313 34 H 2.948121 4.201323 4.645777 4.234730 5.203375 35 H 4.561411 3.783848 4.042496 5.577343 4.943062 36 H 3.386617 2.934395 5.317669 4.161609 3.785813 37 H 4.563275 4.567144 4.301557 5.516587 5.516054 38 H 3.950532 2.846107 4.892415 4.996622 4.154609 39 H 3.342941 1.079637 6.516710 3.859828 2.142817 40 H 2.146574 3.859063 8.636198 1.078875 3.402707 41 H 3.828666 2.159468 8.837172 3.391242 1.079588 42 H 3.350038 4.695206 7.061167 4.014566 5.210160 43 H 7.542385 8.249845 2.210084 8.887744 9.511554 44 H 5.392716 4.652202 8.082083 5.858659 5.164944 45 H 9.207339 9.450313 2.733278 10.574923 10.795529 46 H 7.330108 6.545212 2.659114 8.569860 7.894884 47 H 11.206181 11.074285 4.641329 12.567734 12.451906 48 H 9.742639 8.743298 4.614765 10.953819 10.057187 21 22 23 24 25 21 C 0.000000 22 C 6.791871 0.000000 23 C 4.761709 8.799871 0.000000 24 C 7.889551 2.532270 9.736538 0.000000 25 C 2.086653 7.655514 5.204230 8.115862 0.000000 26 C 8.910533 3.019377 11.032949 1.398951 9.210069 27 C 8.126299 3.764531 9.687871 1.398626 8.015478 28 C 9.991322 4.399002 12.128458 2.417414 10.087919 29 C 9.296291 4.943701 10.913578 2.418030 9.005914 30 C 10.170469 5.203060 12.078933 2.792511 9.998666 31 C 11.424648 6.606479 13.343495 4.219359 11.110427 32 H 4.767742 4.222084 4.827328 5.677455 5.908662 33 H 3.239190 3.779430 6.088762 4.654276 3.879714 34 H 2.642707 4.402580 5.188255 5.930592 4.126457 35 H 6.314915 4.844167 5.705674 4.822744 6.493035 36 H 5.973235 5.788576 4.299571 6.342457 6.424442 37 H 6.864143 4.693251 5.910810 5.330189 7.510000 38 H 3.744625 5.589145 5.043355 5.593860 3.222442 39 H 4.669747 7.182493 3.363348 7.317093 4.217474 40 H 4.587815 8.500861 2.156269 9.957276 5.816617 41 H 5.637094 9.353545 2.136792 9.739862 5.278680 42 H 1.077124 6.819355 4.894580 8.231735 3.143079 43 H 7.507791 1.076271 9.767097 2.938356 8.439195 44 H 3.127448 8.503150 5.729784 8.726154 1.077030 45 H 9.005119 2.721335 11.277837 2.156388 9.523313 46 H 7.544260 4.025671 8.785889 2.139168 7.330762 47 H 10.825854 5.057558 13.115271 3.397043 10.980356 48 H 9.665398 5.881905 11.063397 3.397907 9.161350 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381161 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799313 6.116872 8.060032 7.491154 8.366731 33 H 5.700764 4.999872 6.808081 6.231148 7.041241 34 H 6.923280 6.443555 8.159266 7.755415 8.531067 35 H 6.172940 4.573604 7.098110 5.754562 6.922970 36 H 7.650957 6.267273 8.691223 7.496007 8.627369 37 H 6.514676 5.462698 7.588406 6.702694 7.674073 38 H 6.891079 5.291587 7.754846 6.369172 7.531040 39 H 8.694441 6.920939 9.574779 7.990950 9.265910 40 H 11.121579 10.208011 12.351346 11.532242 12.544074 41 H 11.112942 9.385112 12.036468 10.454479 11.740926 42 H 9.187561 8.623267 10.347528 9.848558 10.652820 43 H 2.910404 4.307464 4.243388 5.305601 5.282748 44 H 9.823217 8.485888 10.599534 9.368206 10.394123 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763457 0.000000 33 H 8.358987 3.320344 0.000000 34 H 9.900650 2.562842 1.772888 0.000000 35 H 8.158426 3.051447 4.241243 4.684684 0.000000 36 H 9.896324 2.503580 4.718177 4.514443 1.770872 37 H 8.971553 2.478922 4.893478 4.822193 1.768347 38 H 8.703067 4.021761 2.542105 3.481319 3.451793 39 H 10.411910 4.275022 4.487694 4.651913 3.447642 40 H 13.897058 4.515765 6.118436 4.701824 6.460979 41 H 12.878465 5.762699 6.552190 6.205031 5.489061 42 H 11.953156 4.685797 3.631682 2.541025 6.706758 43 H 6.615915 5.155746 4.595148 5.162676 5.902280 44 H 11.418323 6.842990 4.766716 5.174416 7.102111 45 H 4.570566 6.835333 5.862876 6.895600 6.658295 46 H 4.585395 5.543560 4.556047 5.982321 3.686164 47 H 2.667185 8.938086 7.672466 8.974729 8.124922 48 H 2.667296 8.013398 6.747031 8.315314 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932998 4.791243 0.000000 39 H 3.055473 4.604986 2.384969 0.000000 40 H 4.984546 6.186013 5.968015 4.938624 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207893 6.989120 4.556778 5.337857 4.230109 43 H 6.830525 5.666491 6.564174 8.234034 9.338824 44 H 7.101552 8.264567 3.739654 4.574150 6.584483 45 H 7.985966 6.764636 7.383951 9.193946 11.159275 46 H 5.410256 4.810007 4.430529 5.916654 9.453731 47 H 9.686083 8.518050 8.764798 10.624364 13.251053 48 H 7.716473 7.080954 6.490629 7.973128 11.870856 41 42 43 44 45 41 H 0.000000 42 H 6.128101 0.000000 43 H 10.392407 7.465882 0.000000 44 H 5.474068 4.155701 9.290453 0.000000 45 H 11.551913 9.162581 2.247676 10.213746 0.000000 46 H 8.373015 8.100876 4.774998 7.773742 4.281633 47 H 13.082134 11.137160 4.691929 11.499648 2.448974 48 H 10.396447 10.303200 6.323589 9.414963 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648500865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250305902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000000 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003379 -0.000002229 2 9 0.000000378 -0.000003456 -0.000000821 3 9 0.000000193 -0.000000145 -0.000000548 4 8 -0.000000087 0.000001315 0.000000735 5 7 -0.000000322 -0.000001870 0.000002833 6 7 0.000000238 0.000000185 -0.000001334 7 7 -0.000000866 0.000000247 0.000003978 8 7 -0.000000530 -0.000001880 0.000005187 9 7 -0.000000482 0.000005149 0.000000488 10 6 0.000000259 -0.000000415 -0.000000182 11 6 0.000000464 -0.000000280 -0.000001799 12 6 -0.000000161 -0.000001962 0.000001349 13 6 0.000000009 -0.000000243 -0.000000306 14 6 0.000000732 0.000000931 -0.000003237 15 6 0.000000526 -0.000001091 -0.000001735 16 6 0.000000189 -0.000001985 -0.000000313 17 6 -0.000000226 0.000001337 -0.000000015 18 6 0.000000309 -0.000000603 -0.000001491 19 6 0.000000240 -0.000001834 -0.000000736 20 6 -0.000000108 0.000001384 0.000000043 21 6 -0.000001089 -0.000003074 0.000003887 22 6 0.000000617 -0.000002492 -0.000001622 23 6 0.000000094 -0.000000078 -0.000000820 24 6 0.000000279 0.000000608 -0.000000902 25 6 -0.000001593 -0.000001037 0.000004964 26 6 0.000000177 -0.000000121 -0.000001039 27 6 -0.000000020 0.000002432 -0.000000532 28 6 -0.000000038 0.000001038 -0.000000443 29 6 -0.000000341 0.000003553 -0.000000187 30 6 -0.000000139 0.000002992 -0.000000254 31 6 -0.000000068 0.000004057 0.000000163 32 1 0.000000655 -0.000001885 -0.000002397 33 1 -0.000000316 -0.000001600 0.000001704 34 1 -0.000000012 -0.000003333 0.000000833 35 1 0.000000486 0.000002230 -0.000002638 36 1 0.000000688 0.000001337 -0.000003255 37 1 0.000000996 0.000000744 -0.000004518 38 1 -0.000000539 0.000001385 0.000001991 39 1 -0.000000300 0.000002558 0.000000495 40 1 0.000000389 -0.000003108 -0.000001050 41 1 -0.000000171 0.000002702 0.000000230 42 1 -0.000000481 -0.000004394 0.000003203 43 1 0.000000631 -0.000003357 -0.000001647 44 1 -0.000001448 0.000000340 0.000006335 45 1 0.000000408 -0.000001472 -0.000001352 46 1 -0.000000041 0.000002945 -0.000000516 47 1 0.000000163 0.000000570 -0.000000634 48 1 -0.000000332 0.000005058 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000100 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= 0.00D+00 DEPred=-3.85D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.77172774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47201 0.52799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 -0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 -0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 -0.00000 -0.00000 -0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A23 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 -0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 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2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A74 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 -0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 -0.00000 0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 -0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88622 0.00000 -0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.747953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568443 2.601302 2 9 0 -3.556839 -0.948631 1.732521 3 9 0 -6.924164 -0.956241 -1.508446 4 8 0 -0.782460 0.317869 -1.213056 5 7 0 -2.185519 1.986131 0.811772 6 7 0 1.563811 -1.043258 0.235932 7 7 0 -1.977168 2.728117 -0.296796 8 7 0 -3.799990 3.456471 0.806321 9 7 0 8.661251 0.770465 -1.745192 10 6 0 -1.503146 -0.183674 -0.114875 11 6 0 -0.863789 -1.545502 0.272742 12 6 0 -1.377443 0.813517 1.056469 13 6 0 -2.968397 -0.395094 -0.486709 14 6 0 -0.773883 -2.473137 -0.935628 15 6 0 0.492091 -1.363907 0.888208 16 6 0 -3.929420 -0.769892 0.444905 17 6 0 -3.407399 -0.218019 -1.795945 18 6 0 2.656647 -0.934453 1.064375 19 6 0 -5.260752 -0.965007 0.137140 20 6 0 -4.734528 -0.403551 -2.158108 21 6 0 -3.281067 2.423672 1.445407 22 6 0 2.397083 -1.182586 2.384956 23 6 0 -5.637959 -0.774188 -1.180006 24 6 0 3.953442 -0.572926 0.482732 25 6 0 -2.970379 3.596938 -0.251956 26 6 0 5.120807 -0.537406 1.252837 27 6 0 4.031232 -0.254637 -0.876972 28 6 0 6.331908 -0.191553 0.686069 29 6 0 5.237731 0.091875 -1.455182 30 6 0 6.396813 0.125695 -0.674846 31 6 0 7.646044 0.481587 -1.265318 32 1 0 -1.518435 -1.986323 1.025287 33 1 0 -0.334419 1.113627 1.139833 34 1 0 -1.701176 0.378221 1.996737 35 1 0 -0.098826 -2.050049 -1.675079 36 1 0 -1.754763 -2.608262 -1.388271 37 1 0 -0.394640 -3.447278 -0.632344 38 1 0 -1.022493 1.255020 -1.303293 39 1 0 -2.679146 0.066378 -2.540513 40 1 0 -5.972093 -1.251216 0.896119 41 1 0 -5.068059 -0.265309 -3.175535 42 1 0 -3.649195 1.970916 2.350775 43 1 0 3.071656 -1.160821 3.223310 44 1 0 -3.091763 4.355836 -1.006498 45 1 0 5.088278 -0.786941 2.303819 46 1 0 3.129387 -0.282490 -1.469860 47 1 0 7.228773 -0.167831 1.287723 48 1 0 5.289331 0.337105 -2.506083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521005 4.240003 6.279423 0.000000 5 N 4.941978 3.367658 6.041169 2.975165 0.000000 6 N 2.557707 5.335710 8.665804 3.075259 4.854510 7 N 5.853848 4.486865 6.286125 2.841858 1.350139 8 N 7.008939 4.507981 5.881380 4.799396 2.183677 9 N 9.329282 12.819185 15.682561 9.469513 11.210189 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544491 2.883051 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145839 6.360429 2.804773 4.993115 15 C 1.743645 4.156820 7.804549 2.977946 4.289311 16 C 5.209070 1.352301 3.580336 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249322 9.920274 4.310737 5.660405 19 C 6.519261 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127034 4.585653 21 C 5.786126 3.395720 5.781109 4.212467 1.339089 22 C 1.710648 5.994131 10.104231 5.030562 5.789294 23 C 7.460997 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622825 11.064992 5.108618 6.659120 25 C 6.973055 4.994426 6.159759 4.057463 2.083800 26 C 4.693867 8.700618 12.364524 6.454509 7.742427 27 C 4.962487 8.054186 10.995987 4.859254 6.820623 28 C 6.064791 9.972740 13.458235 7.381085 8.792308 29 C 6.276921 9.412150 12.207091 6.029294 7.989489 30 C 6.749111 10.296834 13.390814 7.201983 8.906609 31 C 8.172086 11.684912 14.643000 8.430256 10.160591 32 H 2.789244 2.394175 6.058282 3.295624 4.033730 33 H 3.239402 3.871458 7.397465 2.523898 2.072549 34 H 3.183855 2.296483 6.430140 3.339230 2.055263 35 H 4.385292 4.978224 6.914436 2.507559 5.179716 36 H 4.821291 3.967518 5.428290 3.088416 5.112161 37 H 3.909527 4.672829 7.043260 3.829355 5.900394 38 H 5.132301 4.527158 6.305672 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894474 40 H 6.937042 2.573825 2.602957 5.817469 4.982536 41 H 8.298029 5.180707 2.588764 4.749504 5.410789 42 H 5.647608 2.985720 5.846987 4.863294 2.123937 43 H 2.442976 6.797384 11.061094 6.059874 6.584581 44 H 7.926612 5.987979 6.569431 4.656257 3.121360 45 H 4.423412 8.665482 12.603999 6.932141 7.926175 46 H 4.890311 7.443427 10.076176 3.965970 6.212947 47 H 6.762500 10.822981 14.448038 8.406524 9.669280 48 H 7.097244 9.893109 12.322236 6.207973 8.342711 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024476 2.251677 0.000000 9 N 7.588682 10.913579 13.000284 0.000000 10 C 3.204400 2.955726 4.401676 10.338437 0.000000 11 C 2.479284 4.452842 5.824579 10.008104 1.553577 12 C 3.573776 2.420059 3.593955 10.422405 1.543450 13 C 4.635001 3.282232 4.147050 11.755467 1.526407 14 C 2.980255 5.376713 6.881276 10.009900 2.539114 15 C 1.294938 4.924035 6.454820 8.844519 2.525885 16 C 5.503998 4.073999 4.243761 12.872226 2.558087 17 C 5.433458 3.601767 4.519711 12.109169 2.540344 18 C 1.375662 6.061306 7.812488 6.845121 4.388414 19 C 6.825727 4.960785 4.704370 14.155465 3.846244 20 C 6.768289 4.568901 4.955902 13.453464 3.829488 21 C 6.079085 2.197296 1.320752 12.471246 3.520474 22 C 2.309125 6.451314 7.900421 7.753213 4.739069 23 C 7.344574 5.142722 5.022160 14.393498 4.310439 24 C 2.447950 6.832033 8.743938 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062898 4.057659 26 C 3.733926 7.965315 9.784224 4.820108 6.772926 27 C 2.819334 6.733075 8.828015 4.820966 5.587054 28 C 4.864439 8.861785 10.769303 3.501763 7.875890 29 C 4.200723 7.768294 9.905317 3.502154 6.878355 30 C 5.055084 8.777190 10.828791 2.586319 7.925821 31 C 6.447671 9.929307 12.006387 1.159471 9.245203 32 H 3.318538 4.917751 5.905713 10.904194 2.133013 33 H 3.012054 2.714609 4.196467 9.453211 2.150165 34 H 3.972553 3.295220 3.911232 11.024326 2.194048 35 H 2.725794 5.315891 7.083623 9.203215 2.808862 36 H 4.012506 5.451396 6.766105 10.956118 2.750177 37 H 3.220054 6.383767 7.831214 10.051713 3.485350 38 H 3.786854 2.023476 4.124482 9.705924 1.926969 39 H 5.190628 3.551322 4.893906 11.390034 2.707253 40 H 7.567625 5.763468 5.185403 15.006614 4.704598 41 H 7.498335 5.177002 5.595964 13.842423 4.699245 42 H 6.382260 3.221592 2.148243 13.029394 3.914999 43 H 3.348409 7.280494 8.624427 7.723952 5.746922 44 H 7.236589 2.096538 2.144005 12.309910 4.891406 45 H 4.094352 8.308992 9.962447 5.620155 7.047048 46 H 2.437114 6.042907 8.196163 5.637911 4.827640 47 H 5.827901 9.779905 11.618990 3.482953 8.843865 48 H 4.827374 7.962404 10.164557 3.483763 7.219891 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396515 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711232 4.804662 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431658 5.994501 5.375216 22 C 3.902108 4.471729 6.136365 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158041 6.496367 24 C 4.918914 5.538026 6.991659 5.288681 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640091 8.275354 6.579043 4.716044 27 C 5.191282 5.842338 7.011907 5.292855 4.107537 28 C 7.333626 7.783409 9.376167 7.637263 5.959759 29 C 6.549448 7.112643 8.277415 6.556578 5.489251 30 C 7.510470 7.994348 9.381565 7.631567 6.287113 31 C 8.882116 9.323315 10.679006 8.929404 7.695620 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193909 3.012352 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735695 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154607 5.039806 3.415750 5.645333 6.465171 41 H 5.586179 5.717899 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756701 6.230367 5.514562 43 H 4.933716 5.328010 7.129713 5.814387 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776644 8.535256 6.906678 4.843736 46 H 4.536222 5.281580 6.177559 4.507755 3.699362 47 H 8.271500 8.665072 10.352899 8.619758 6.853692 48 H 7.009063 7.573943 8.532529 6.864863 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742948 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183402 6.832176 4.136891 4.805316 22 C 6.630140 7.218194 1.368531 7.983887 8.491538 23 C 2.357850 2.379938 8.594382 1.383318 1.382115 24 C 7.885413 7.713644 1.466523 9.229005 9.082046 25 C 4.524885 4.138694 7.343681 5.119429 4.769649 26 C 9.089192 9.062415 2.503048 10.450090 10.429770 27 C 8.086089 7.495271 2.473957 9.374114 8.860138 28 C 10.280442 10.050631 3.768628 11.631393 11.428048 29 C 9.401576 8.657391 3.750135 10.671018 10.009270 30 C 10.425306 9.874085 4.258832 11.736599 11.242194 31 C 11.767856 11.088265 5.685660 13.063112 12.444240 32 H 2.762136 3.828110 4.305725 3.979551 4.793999 33 H 4.117597 4.453682 3.625851 5.440117 5.704315 34 H 2.948121 4.201325 4.645754 4.234731 5.203377 35 H 4.561423 3.783859 4.042498 5.577358 4.943077 36 H 3.386632 2.934393 5.317673 4.161625 3.785816 37 H 4.563281 4.567143 4.301569 5.516595 5.516055 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350059 4.695230 7.061136 4.014591 5.210189 43 H 7.542375 8.249844 2.210084 8.887733 9.511552 44 H 5.392711 4.652204 8.082072 5.858651 5.164944 45 H 9.207319 9.450304 2.733278 10.574905 10.795522 46 H 7.330119 6.545231 2.659114 8.569872 7.894903 47 H 11.206163 11.074279 4.641329 12.567719 12.451903 48 H 9.742645 8.743315 4.614765 10.953829 10.057207 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761727 8.799866 0.000000 24 C 7.889516 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204229 8.115838 0.000000 26 C 8.910474 3.019374 11.032943 1.398951 9.210021 27 C 8.126285 3.764532 9.687880 1.398626 8.015475 28 C 9.991260 4.399000 12.128454 2.417414 10.087869 29 C 9.296269 4.943702 10.913588 2.418030 9.005903 30 C 10.170424 5.203059 12.078936 2.792511 9.998632 31 C 11.424600 6.606479 13.343500 4.219359 11.110390 32 H 4.767749 4.222083 4.827324 5.677455 5.908663 33 H 3.239186 3.779422 6.088763 4.654245 3.879716 34 H 2.642706 4.402563 5.188256 5.930564 4.126456 35 H 6.314924 4.844165 5.705691 4.822750 6.493039 36 H 5.973249 5.788577 4.299583 6.342464 6.424441 37 H 6.864151 4.693255 5.910815 5.330207 7.510001 38 H 3.744630 5.589151 5.043353 5.593854 3.222445 39 H 4.669765 7.182497 3.363347 7.317099 4.217483 40 H 4.587825 8.500850 2.156269 9.957269 5.816611 41 H 5.637115 9.353546 2.136792 9.739868 5.278686 42 H 1.077124 6.819328 4.894608 8.231695 3.143079 43 H 7.507770 1.076271 9.767090 2.938355 8.439190 44 H 3.127449 8.503148 5.729779 8.726134 1.077030 45 H 9.005045 2.721331 11.277825 2.156388 9.523252 46 H 7.544270 4.025674 8.785905 2.139168 7.330784 47 H 10.825779 5.057556 13.115263 3.397043 10.980291 48 H 9.665389 5.881906 11.063413 3.397907 9.161354 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116873 8.060034 7.491156 8.366733 33 H 5.700716 4.999856 6.808032 6.231126 7.041203 34 H 6.923237 6.443541 8.159223 7.755396 8.531034 35 H 6.172953 4.573605 7.098124 5.754566 6.922980 36 H 7.650971 6.267273 8.691237 7.496011 8.627380 37 H 6.514708 5.462704 7.588438 6.702705 7.674097 38 H 6.891061 5.291593 7.754827 6.369174 7.531030 39 H 8.694442 6.920953 9.574782 7.990965 9.265919 40 H 11.121565 10.208013 12.351333 11.532244 12.544068 41 H 11.112944 9.385127 12.036473 10.454497 11.740938 42 H 9.187496 8.623248 10.347460 9.848531 10.652769 43 H 2.910400 4.307466 4.243384 5.305602 5.282747 44 H 9.823173 8.485889 10.599486 9.368199 10.394092 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358948 3.320348 0.000000 34 H 9.900617 2.562845 1.772888 0.000000 35 H 8.158437 3.051447 4.241236 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514447 1.770872 37 H 8.971579 2.478920 4.893475 4.822192 1.768347 38 H 8.703055 4.021760 2.542106 3.481320 3.451792 39 H 10.411919 4.275016 4.487697 4.651914 3.447650 40 H 13.897053 4.515765 6.118435 4.701824 6.460995 41 H 12.878479 5.762693 6.552192 6.205033 5.489075 42 H 11.953103 4.685808 3.631676 2.541024 6.706771 43 H 6.615913 5.155744 4.595142 5.162659 5.902278 44 H 11.418288 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835336 5.862820 6.895548 6.658312 46 H 4.585395 5.543560 4.556050 5.982321 3.686155 47 H 2.667185 8.938089 7.672410 8.974679 8.124940 48 H 2.667297 8.013400 6.747018 8.315303 5.951580 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055462 4.604982 2.384970 0.000000 40 H 4.984565 6.186023 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207915 6.989131 4.556784 5.337879 4.230131 43 H 6.830526 5.666494 6.564181 8.234038 9.338810 44 H 7.101548 8.264566 3.739656 4.574156 6.584473 45 H 7.985984 6.764675 7.383927 9.193942 11.159255 46 H 5.410249 4.809998 4.430551 5.916676 9.453741 47 H 9.686101 8.518089 8.764773 10.624363 13.251035 48 H 7.716472 7.080958 6.490638 7.973148 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392407 7.465851 0.000000 44 H 5.474071 4.155702 9.290453 0.000000 45 H 11.551909 9.162501 2.247668 10.213688 0.000000 46 H 8.373037 8.100880 4.775002 7.773769 4.281633 47 H 13.082135 11.137078 4.691923 11.499586 2.448973 48 H 10.396471 10.303186 6.323591 9.414971 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651967380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253772521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003276 -0.000002035 2 9 0.000000411 -0.000003473 -0.000000859 3 9 0.000000166 -0.000000136 -0.000000613 4 8 -0.000000236 0.000001374 0.000000598 5 7 -0.000000603 -0.000001829 0.000003066 6 7 0.000000369 0.000000181 -0.000001430 7 7 -0.000000900 -0.000000329 0.000003958 8 7 -0.000001093 -0.000002377 0.000005049 9 7 -0.000000432 0.000005077 0.000000501 10 6 0.000000023 -0.000000337 0.000000055 11 6 0.000000445 -0.000000650 -0.000001913 12 6 -0.000000221 -0.000001840 0.000001351 13 6 0.000000063 -0.000000284 -0.000000121 14 6 0.000000673 0.000001020 -0.000003152 15 6 0.000000446 -0.000001072 -0.000001731 16 6 0.000000183 -0.000001842 -0.000000653 17 6 -0.000000083 0.000001361 0.000000118 18 6 0.000000339 -0.000000609 -0.000001311 19 6 0.000000320 -0.000001838 -0.000000779 20 6 -0.000000107 0.000001426 -0.000000048 21 6 -0.000000620 -0.000002946 0.000003638 22 6 0.000000521 -0.000002497 -0.000001667 23 6 0.000000112 -0.000000200 -0.000000387 24 6 0.000000151 0.000000584 -0.000000976 25 6 -0.000001219 -0.000000466 0.000005369 26 6 0.000000261 -0.000000091 -0.000000991 27 6 -0.000000030 0.000002460 -0.000000538 28 6 0.000000105 0.000001062 -0.000000634 29 6 -0.000000199 0.000003619 -0.000000154 30 6 -0.000000142 0.000002915 -0.000000162 31 6 -0.000000212 0.000004146 0.000000143 32 1 0.000000684 -0.000001873 -0.000002441 33 1 -0.000000289 -0.000001659 0.000001671 34 1 0.000000016 -0.000003238 0.000000756 35 1 0.000000484 0.000002236 -0.000002638 36 1 0.000000679 0.000001324 -0.000003263 37 1 0.000001006 0.000000726 -0.000004506 38 1 -0.000000535 0.000001467 0.000001912 39 1 -0.000000238 0.000002604 0.000000419 40 1 0.000000448 -0.000003096 -0.000001103 41 1 -0.000000200 0.000002708 0.000000159 42 1 -0.000000460 -0.000004336 0.000003084 43 1 0.000000586 -0.000003408 -0.000001690 44 1 -0.000001478 0.000000382 0.000006274 45 1 0.000000396 -0.000001530 -0.000001323 46 1 -0.000000057 0.000002975 -0.000000493 47 1 0.000000117 0.000000524 -0.000000667 48 1 -0.000000336 0.000005063 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000016 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= -6.23D-11 DEPred=-3.75D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.23459970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.474810D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568439 2.601304 2 9 0 -3.556840 -0.948631 1.732521 3 9 0 -6.924163 -0.956243 -1.508449 4 8 0 -0.782460 0.317870 -1.213055 5 7 0 -2.185522 1.986131 0.811772 6 7 0 1.563812 -1.043257 0.235934 7 7 0 -1.977169 2.728118 -0.296795 8 7 0 -3.799996 3.456467 0.806317 9 7 0 8.661252 0.770459 -1.745195 10 6 0 -1.503146 -0.183673 -0.114874 11 6 0 -0.863788 -1.545501 0.272743 12 6 0 -1.377445 0.813519 1.056470 13 6 0 -2.968396 -0.395094 -0.486708 14 6 0 -0.773882 -2.473136 -0.935625 15 6 0 0.492092 -1.363904 0.888210 16 6 0 -3.929420 -0.769892 0.444905 17 6 0 -3.407397 -0.218019 -1.795945 18 6 0 2.656648 -0.934451 1.064376 19 6 0 -5.260751 -0.965009 0.137138 20 6 0 -4.734527 -0.403551 -2.158109 21 6 0 -3.281072 2.423670 1.445405 22 6 0 2.397084 -1.182582 2.384957 23 6 0 -5.637957 -0.774189 -1.180007 24 6 0 3.953443 -0.572926 0.482733 25 6 0 -2.970382 3.596938 -0.251957 26 6 0 5.120810 -0.537412 1.252835 27 6 0 4.031232 -0.254631 -0.876970 28 6 0 6.331910 -0.191561 0.686067 29 6 0 5.237730 0.091879 -1.455182 30 6 0 6.396814 0.125693 -0.674848 31 6 0 7.646045 0.481583 -1.265320 32 1 0 -1.518435 -1.986321 1.025289 33 1 0 -0.334420 1.113630 1.139835 34 1 0 -1.701178 0.378222 1.996738 35 1 0 -0.098825 -2.050047 -1.675077 36 1 0 -1.754762 -2.608262 -1.388269 37 1 0 -0.394638 -3.447276 -0.632341 38 1 0 -1.022493 1.255022 -1.303292 39 1 0 -2.679144 0.066379 -2.540512 40 1 0 -5.972093 -1.251218 0.896118 41 1 0 -5.068057 -0.265310 -3.175536 42 1 0 -3.649202 1.970913 2.350771 43 1 0 3.071657 -1.160817 3.223311 44 1 0 -3.091766 4.355836 -1.006499 45 1 0 5.088282 -0.786953 2.303816 46 1 0 3.129385 -0.282479 -1.469857 47 1 0 7.228777 -0.167845 1.287719 48 1 0 5.289329 0.337114 -2.506081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722107 4.673628 0.000000 4 O 4.521004 4.240003 6.279422 0.000000 5 N 4.941978 3.367658 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665804 3.075260 4.854512 7 N 5.853848 4.486866 6.286125 2.841858 1.350139 8 N 7.008939 4.507979 5.881375 4.799394 2.183677 9 N 9.329282 12.819187 15.682561 9.469514 11.210194 10 C 3.787832 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544490 2.883051 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145838 6.360428 2.804774 4.993115 15 C 1.743645 4.156821 7.804549 2.977945 4.289312 16 C 5.209071 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249324 9.920274 4.310738 5.660408 19 C 6.519262 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585652 21 C 5.786127 3.395718 5.781105 4.212465 1.339089 22 C 1.710648 5.994132 10.104231 5.030562 5.789295 23 C 7.460998 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622826 11.064992 5.108619 6.659124 25 C 6.973054 4.994426 6.159758 4.057462 2.083801 26 C 4.693867 8.700621 12.364525 6.454511 7.742434 27 C 4.962487 8.054186 10.995985 4.859252 6.820623 28 C 6.064792 9.972743 13.458236 7.381087 8.792315 29 C 6.276921 9.412150 12.207090 6.029293 7.989489 30 C 6.749111 10.296835 13.390814 7.201983 8.906613 31 C 8.172086 11.684914 14.642999 8.430257 10.160595 32 H 2.789244 2.394175 6.058282 3.295625 4.033730 33 H 3.239401 3.871458 7.397465 2.523898 2.072549 34 H 3.183855 2.296483 6.430140 3.339230 2.055263 35 H 4.385292 4.978223 6.914435 2.507559 5.179716 36 H 4.821292 3.967516 5.428289 3.088417 5.112160 37 H 3.909528 4.672828 7.043260 3.829355 5.900394 38 H 5.132300 4.527158 6.305672 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328691 3.894473 40 H 6.937043 2.573825 2.602957 5.817468 4.982536 41 H 8.298029 5.180707 2.588764 4.749503 5.410788 42 H 5.647609 2.985717 5.846982 4.863293 2.123937 43 H 2.442976 6.797386 11.061095 6.059874 6.584583 44 H 7.926611 5.987980 6.569430 4.656257 3.121360 45 H 4.423413 8.665486 12.604001 6.932144 7.926185 46 H 4.890310 7.443426 10.076173 3.965967 6.212943 47 H 6.762500 10.822985 14.448039 8.406527 9.669289 48 H 7.097243 9.893108 12.322233 6.207971 8.342710 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588682 10.913583 13.000291 0.000000 10 C 3.204401 2.955727 4.401674 10.338438 0.000000 11 C 2.479284 4.452843 5.824578 10.008103 1.553577 12 C 3.573778 2.420058 3.593955 10.422409 1.543450 13 C 4.635002 3.282232 4.147047 11.755468 1.526406 14 C 2.980255 5.376713 6.881274 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.074000 4.243758 12.872227 2.558087 17 C 5.433458 3.601767 4.519707 12.109168 2.540344 18 C 1.375662 6.061308 7.812491 6.845121 4.388415 19 C 6.825727 4.960785 4.704366 14.155465 3.846244 20 C 6.768289 4.568902 4.955897 13.453464 3.829488 21 C 6.079088 2.197296 1.320752 12.471252 3.520473 22 C 2.309125 6.451315 7.900424 7.753214 4.739069 23 C 7.344574 5.142722 5.022155 14.393497 4.310439 24 C 2.447950 6.832036 8.743943 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062904 4.057659 26 C 3.733925 7.965321 9.784234 4.820108 6.772928 27 C 2.819334 6.733073 8.828015 4.820966 5.587053 28 C 4.864439 8.861791 10.769313 3.501764 7.875892 29 C 4.200723 7.768293 9.905318 3.502154 6.878355 30 C 5.055084 8.777193 10.828797 2.586319 7.925821 31 C 6.447671 9.929311 12.006394 1.159471 9.245204 32 H 3.318538 4.917751 5.905711 10.904193 2.133013 33 H 3.012057 2.714608 4.196467 9.453216 2.150165 34 H 3.972555 3.295220 3.911232 11.024330 2.194048 35 H 2.725794 5.315891 7.083621 9.203213 2.808861 36 H 4.012506 5.451397 6.766102 10.956117 2.750177 37 H 3.220052 6.383768 7.831212 10.051710 3.485351 38 H 3.786855 2.023476 4.124481 9.705926 1.926969 39 H 5.190628 3.551322 4.893902 11.390033 2.707253 40 H 7.567625 5.763468 5.185399 15.006615 4.704597 41 H 7.498334 5.177002 5.595959 13.842421 4.699245 42 H 6.382262 3.221592 2.148243 13.029401 3.914997 43 H 3.348409 7.280494 8.624430 7.723953 5.746922 44 H 7.236591 2.096538 2.144005 12.309916 4.891406 45 H 4.094352 8.309001 9.962460 5.620155 7.047051 46 H 2.437114 6.042902 8.196158 5.637911 4.827638 47 H 5.827900 9.779914 11.619003 3.482953 8.843868 48 H 4.827374 7.962402 10.164555 3.483763 7.219890 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842437 4.483206 17 C 3.537178 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396517 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711232 4.804662 2.431639 4.632964 6.125347 21 C 4.792986 2.523421 3.431655 5.994499 5.375216 22 C 3.902108 4.471730 6.136366 4.769363 2.429430 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918914 5.538029 6.991659 5.288680 3.573655 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147539 6.640097 8.275356 6.579040 4.716044 27 C 5.191281 5.842338 7.011906 5.292855 4.107537 28 C 7.333626 7.783414 9.376168 7.637260 5.959759 29 C 6.549447 7.112643 8.277415 6.556578 5.489251 30 C 7.510470 7.994352 9.381566 7.631565 6.287113 31 C 8.882115 9.323318 10.679006 8.929403 7.695620 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623855 34 H 2.715527 1.085537 2.893331 4.193909 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154607 5.039805 3.415750 5.645331 6.465171 41 H 5.586179 5.717899 3.413973 5.322748 6.973966 42 H 4.943875 2.859311 3.756697 6.230365 5.514563 43 H 4.933716 5.328012 7.129714 5.814387 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776651 8.535259 6.906675 4.843736 46 H 4.536222 5.281577 6.177556 4.507757 3.699362 47 H 8.271500 8.665079 10.352902 8.619754 6.853692 48 H 7.009062 7.573942 8.532527 6.864864 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408841 4.183399 6.832179 4.136887 4.805312 22 C 6.630141 7.218195 1.368531 7.983889 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713644 1.466523 9.229005 9.082045 25 C 4.524884 4.138693 7.343683 5.119429 4.769648 26 C 9.089194 9.062416 2.503048 10.450092 10.429770 27 C 8.086088 7.495269 2.473957 9.374113 8.860136 28 C 10.280444 10.050631 3.768628 11.631395 11.428049 29 C 9.401575 8.657389 3.750135 10.671017 10.009269 30 C 10.425306 9.874085 4.258832 11.736600 11.242193 31 C 11.767857 11.088264 5.685660 13.063113 12.444239 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704315 34 H 2.948121 4.201325 4.645756 4.234731 5.203377 35 H 4.561422 3.783859 4.042498 5.577357 4.943075 36 H 3.386631 2.934394 5.317672 4.161624 3.785816 37 H 4.563280 4.567143 4.301567 5.516594 5.516055 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350054 4.695226 7.061139 4.014586 5.210183 43 H 7.542376 8.249845 2.210084 8.887735 9.511553 44 H 5.392711 4.652203 8.082074 5.858651 5.164943 45 H 9.207322 9.450306 2.733278 10.574908 10.795524 46 H 7.330116 6.545228 2.659114 8.569870 7.894900 47 H 11.206166 11.074281 4.641329 12.567721 12.451904 48 H 9.742644 8.743312 4.614765 10.953827 10.057204 21 22 23 24 25 21 C 0.000000 22 C 6.791854 0.000000 23 C 4.761723 8.799867 0.000000 24 C 7.889520 2.532270 9.736538 0.000000 25 C 2.086654 7.655510 5.204229 8.115841 0.000000 26 C 8.910483 3.019375 11.032944 1.398951 9.210029 27 C 8.126285 3.764532 9.687878 1.398626 8.015474 28 C 9.991269 4.399001 12.128455 2.417414 10.087877 29 C 9.296270 4.943702 10.913586 2.418030 9.005903 30 C 10.170430 5.203059 12.078936 2.792511 9.998636 31 C 11.424606 6.606479 13.343499 4.219359 11.110394 32 H 4.767747 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779423 6.088763 4.654248 3.879716 34 H 2.642706 4.402565 5.188256 5.930567 4.126456 35 H 6.314923 4.844165 5.705689 4.822749 6.493039 36 H 5.973246 5.788577 4.299582 6.342463 6.424441 37 H 6.864149 4.693255 5.910815 5.330205 7.510000 38 H 3.744630 5.589151 5.043353 5.593855 3.222444 39 H 4.669762 7.182496 3.363348 7.317099 4.217482 40 H 4.587822 8.500852 2.156269 9.957270 5.816611 41 H 5.637111 9.353546 2.136792 9.739868 5.278685 42 H 1.077124 6.819331 4.894602 8.231700 3.143079 43 H 7.507773 1.076271 9.767091 2.938355 8.439191 44 H 3.127448 8.503149 5.729778 8.726137 1.077030 45 H 9.005057 2.721332 11.277827 2.156388 9.523263 46 H 7.544266 4.025673 8.785902 2.139168 7.330778 47 H 10.825790 5.057556 13.115265 3.397043 10.980302 48 H 9.665388 5.881906 11.063410 3.397907 9.161351 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116873 8.060034 7.491155 8.366733 33 H 5.700723 4.999856 6.808039 6.231127 7.041208 34 H 6.923243 6.443541 8.159229 7.755397 8.531038 35 H 6.172951 4.573605 7.098121 5.754566 6.922978 36 H 7.650969 6.267274 8.691235 7.496011 8.627378 37 H 6.514703 5.462705 7.588434 6.702705 7.674095 38 H 6.891064 5.291591 7.754830 6.369172 7.531031 39 H 8.694442 6.920951 9.574782 7.990963 9.265918 40 H 11.121567 10.208013 12.351335 11.532244 12.544069 41 H 11.112944 9.385125 12.036473 10.454494 11.740937 42 H 9.187506 8.623249 10.347470 9.848533 10.652776 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823180 8.485887 10.599494 9.368198 10.394096 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358953 3.320348 0.000000 34 H 9.900620 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241237 4.684682 0.000000 36 H 9.896334 2.503582 4.718173 4.514446 1.770872 37 H 8.971576 2.478920 4.893475 4.822192 1.768347 38 H 8.703057 4.021760 2.542106 3.481320 3.451792 39 H 10.411918 4.275017 4.487697 4.651914 3.447649 40 H 13.897053 4.515765 6.118435 4.701825 6.460994 41 H 12.878477 5.762693 6.552192 6.205033 5.489074 42 H 11.953110 4.685806 3.631677 2.541024 6.706769 43 H 6.615914 5.155744 4.595143 5.162661 5.902279 44 H 11.418293 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835336 5.862829 6.895555 6.658309 46 H 4.585395 5.543560 4.556046 5.982319 3.686157 47 H 2.667185 8.938089 7.672418 8.974686 8.124937 48 H 2.667297 8.013399 6.747017 8.315302 5.951581 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791241 0.000000 39 H 3.055463 4.604983 2.384970 0.000000 40 H 4.984563 6.186022 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207912 6.989129 4.556783 5.337876 4.230126 43 H 6.830526 5.666493 6.564181 8.234038 9.338812 44 H 7.101548 8.264566 3.739656 4.574155 6.584473 45 H 7.985981 6.764669 7.383932 9.193944 11.159258 46 H 5.410250 4.810001 4.430546 5.916672 9.453739 47 H 9.686098 8.518083 8.764778 10.624364 13.251038 48 H 7.716473 7.080960 6.490635 7.973145 11.870862 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392407 7.465856 0.000000 44 H 5.474070 4.155701 9.290454 0.000000 45 H 11.551910 9.162513 2.247670 10.213699 0.000000 46 H 8.373034 8.100877 4.775001 7.773762 4.281633 47 H 13.082136 11.137090 4.691924 11.499596 2.448973 48 H 10.396467 10.303186 6.323591 9.414968 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651988423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253793534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003327 -0.000002062 2 9 0.000000408 -0.000003474 -0.000000852 3 9 0.000000154 -0.000000140 -0.000000605 4 8 -0.000000204 0.000001383 0.000000638 5 7 -0.000000577 -0.000001802 0.000002962 6 7 0.000000307 0.000000179 -0.000001382 7 7 -0.000000876 -0.000000126 0.000004010 8 7 -0.000000924 -0.000002177 0.000005181 9 7 -0.000000457 0.000005094 0.000000511 10 6 0.000000048 -0.000000339 -0.000000017 11 6 0.000000476 -0.000000604 -0.000001883 12 6 -0.000000199 -0.000001882 0.000001343 13 6 0.000000054 -0.000000279 -0.000000183 14 6 0.000000682 0.000001014 -0.000003163 15 6 0.000000484 -0.000001045 -0.000001761 16 6 0.000000245 -0.000001859 -0.000000572 17 6 -0.000000127 0.000001353 0.000000087 18 6 0.000000354 -0.000000615 -0.000001375 19 6 0.000000269 -0.000001845 -0.000000752 20 6 -0.000000069 0.000001426 -0.000000027 21 6 -0.000000756 -0.000003035 0.000003705 22 6 0.000000539 -0.000002469 -0.000001668 23 6 0.000000113 -0.000000168 -0.000000515 24 6 0.000000202 0.000000584 -0.000000944 25 6 -0.000001296 -0.000000728 0.000005153 26 6 0.000000187 -0.000000091 -0.000001015 27 6 -0.000000032 0.000002432 -0.000000495 28 6 0.000000055 0.000001042 -0.000000513 29 6 -0.000000275 0.000003599 -0.000000212 30 6 -0.000000187 0.000002918 -0.000000179 31 6 -0.000000085 0.000004156 0.000000094 32 1 0.000000674 -0.000001875 -0.000002432 33 1 -0.000000295 -0.000001649 0.000001675 34 1 0.000000003 -0.000003261 0.000000794 35 1 0.000000482 0.000002234 -0.000002637 36 1 0.000000681 0.000001327 -0.000003261 37 1 0.000001003 0.000000731 -0.000004508 38 1 -0.000000533 0.000001431 0.000001928 39 1 -0.000000263 0.000002586 0.000000448 40 1 0.000000426 -0.000003101 -0.000001078 41 1 -0.000000194 0.000002702 0.000000187 42 1 -0.000000466 -0.000004346 0.000003116 43 1 0.000000594 -0.000003401 -0.000001677 44 1 -0.000001474 0.000000382 0.000006291 45 1 0.000000405 -0.000001506 -0.000001345 46 1 -0.000000044 0.000002963 -0.000000502 47 1 0.000000146 0.000000548 -0.000000660 48 1 -0.000000320 0.000005056 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.86115209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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-0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.979424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568463 2.601293 2 9 0 -3.556835 -0.948628 1.732523 3 9 0 -6.924172 -0.956228 -1.508432 4 8 0 -0.782462 0.317862 -1.213066 5 7 0 -2.185509 1.986128 0.811770 6 7 0 1.563809 -1.043262 0.235927 7 7 0 -1.977164 2.728111 -0.296801 8 7 0 -3.799972 3.456477 0.806332 9 7 0 8.661249 0.770485 -1.745177 10 6 0 -1.503146 -0.183679 -0.114882 11 6 0 -0.863791 -1.545509 0.272732 12 6 0 -1.377435 0.813512 1.056462 13 6 0 -2.968399 -0.395094 -0.486710 14 6 0 -0.773886 -2.473142 -0.935639 15 6 0 0.492089 -1.363917 0.888200 16 6 0 -3.929420 -0.769888 0.444908 17 6 0 -3.407405 -0.218020 -1.795944 18 6 0 2.656643 -0.934460 1.064372 19 6 0 -5.260753 -0.964999 0.137148 20 6 0 -4.734536 -0.403547 -2.158103 21 6 0 -3.281048 2.423676 1.445414 22 6 0 2.397079 -1.182601 2.384951 23 6 0 -5.637965 -0.774179 -1.179996 24 6 0 3.953439 -0.572927 0.482733 25 6 0 -2.970370 3.596938 -0.251954 26 6 0 5.120798 -0.537380 1.252845 27 6 0 4.031236 -0.254659 -0.876976 28 6 0 6.331899 -0.191522 0.686082 29 6 0 5.237735 0.091858 -1.455183 30 6 0 6.396810 0.125705 -0.674839 31 6 0 7.646043 0.481602 -1.265307 32 1 0 -1.518438 -1.986330 1.025277 33 1 0 -0.334409 1.113618 1.139822 34 1 0 -1.701165 0.378215 1.996731 35 1 0 -0.098827 -2.050054 -1.675088 36 1 0 -1.754766 -2.608262 -1.388284 37 1 0 -0.394647 -3.447284 -0.632356 38 1 0 -1.022494 1.255014 -1.303302 39 1 0 -2.679153 0.066374 -2.540516 40 1 0 -5.972093 -1.251203 0.896131 41 1 0 -5.068071 -0.265305 -3.175528 42 1 0 -3.649170 1.970924 2.350786 43 1 0 3.071651 -1.160841 3.223305 44 1 0 -3.091757 4.355835 -1.006496 45 1 0 5.088263 -0.786896 2.303832 46 1 0 3.129395 -0.282531 -1.469871 47 1 0 7.228759 -0.167779 1.287742 48 1 0 5.289340 0.337072 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521010 4.240004 6.279423 0.000000 5 N 4.941979 3.367656 6.041169 2.975165 0.000000 6 N 2.557707 5.335705 8.665806 3.075260 4.854502 7 N 5.853853 4.486861 6.286119 2.841857 1.350139 8 N 7.008938 4.507981 5.881388 4.799399 2.183677 9 N 9.329282 12.819178 15.682568 9.469514 11.210171 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145845 6.360436 2.804771 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289309 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249315 9.920273 4.310740 5.660395 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585654 21 C 5.786124 3.395721 5.781117 4.212470 1.339089 22 C 1.710648 5.994122 10.104227 5.030566 5.789288 23 C 7.460993 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622817 11.064994 5.108620 6.659107 25 C 6.973057 4.994422 6.159757 4.057464 2.083801 26 C 4.693866 8.700605 12.364521 6.454505 7.742400 27 C 4.962487 8.054185 10.995995 4.859262 6.820623 28 C 6.064791 9.972728 13.458235 7.381081 8.792280 29 C 6.276922 9.412148 12.207100 6.029301 7.989485 30 C 6.749111 10.296826 13.390819 7.201984 8.906592 31 C 8.172086 11.684905 14.643006 8.430257 10.160573 32 H 2.789242 2.394177 6.058279 3.295624 4.033731 33 H 3.239407 3.871457 7.397465 2.523898 2.072549 34 H 3.183852 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978230 6.914447 2.507558 5.179717 36 H 4.821290 3.967528 5.428298 3.088410 5.112161 37 H 3.909525 4.672833 7.043264 3.829354 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410791 42 H 5.647601 2.985726 5.847001 4.863298 2.123937 43 H 2.442976 6.797374 11.061089 6.059879 6.584576 44 H 7.926616 5.987975 6.569426 4.656259 3.121360 45 H 4.423411 8.665464 12.603993 6.932133 7.926138 46 H 4.890312 7.443432 10.076189 3.965987 6.212963 47 H 6.762499 10.822965 14.448034 8.406518 9.669245 48 H 7.097244 9.893111 12.322249 6.207983 8.342717 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588683 10.913566 13.000260 0.000000 10 C 3.204398 2.955725 4.401679 10.338434 0.000000 11 C 2.479284 4.452841 5.824581 10.008105 1.553576 12 C 3.573767 2.420059 3.593955 10.422390 1.543451 13 C 4.635001 3.282228 4.147056 11.755468 1.526407 14 C 2.980258 5.376711 6.881281 10.009907 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503996 4.073994 4.243765 12.872224 2.558087 17 C 5.433460 3.601764 4.519720 12.109175 2.540345 18 C 1.375662 6.061302 7.812476 6.845122 4.388412 19 C 6.825726 4.960779 4.704374 14.155465 3.846244 20 C 6.768291 4.568898 4.955912 13.453473 3.829488 21 C 6.079076 2.197296 1.320752 12.471222 3.520478 22 C 2.309125 6.451314 7.900412 7.753214 4.739068 23 C 7.344575 5.142716 5.022168 14.393503 4.310439 24 C 2.447950 6.832025 8.743923 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062882 4.057660 26 C 3.733927 7.965293 9.784191 4.820109 6.772918 27 C 2.819334 6.733081 8.828016 4.820966 5.587057 28 C 4.864440 8.861762 10.769269 3.501764 7.875883 29 C 4.200724 7.768297 9.905314 3.502154 6.878357 30 C 5.055085 8.777179 10.828770 2.586319 7.925818 31 C 6.447672 9.929295 12.006365 1.159471 9.245200 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012042 2.714611 4.196466 9.453192 2.150165 34 H 3.972542 3.295220 3.911231 11.024309 2.194048 35 H 2.725796 5.315890 7.083629 9.203221 2.808863 36 H 4.012509 5.451392 6.766111 10.956125 2.750176 37 H 3.220060 6.383765 7.831218 10.051727 3.485350 38 H 3.786854 2.023475 4.124485 9.705921 1.926968 39 H 5.190632 3.551322 4.893916 11.390042 2.707253 40 H 7.567624 5.763461 5.185405 15.006613 4.704598 41 H 7.498338 5.176999 5.595976 13.842434 4.699245 42 H 6.382249 3.221592 2.148243 13.029366 3.915004 43 H 3.348409 7.280496 8.624417 7.723952 5.746921 44 H 7.236585 2.096538 2.144005 12.309896 4.891406 45 H 4.094354 8.308960 9.962401 5.620155 7.047036 46 H 2.437113 6.042930 8.196182 5.637911 4.827650 47 H 5.827902 9.779875 11.618945 3.482954 8.843855 48 H 4.827374 7.962417 10.164566 3.483763 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483204 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396505 5.859852 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815360 20 C 4.711232 4.804663 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431665 5.994506 5.375212 22 C 3.902108 4.471723 6.136363 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158046 6.496367 24 C 4.918915 5.538014 6.991658 5.288686 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147540 6.640068 8.275349 6.579053 4.716044 27 C 5.191282 5.842337 7.011912 5.292854 4.107537 28 C 7.333627 7.783386 9.376162 7.637273 5.959760 29 C 6.549449 7.112638 8.277420 6.556579 5.489251 30 C 7.510471 7.994334 9.381565 7.631573 6.287114 31 C 8.882117 9.323300 10.679006 8.929412 7.695621 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167197 2.623851 34 H 2.715526 1.085537 2.893331 4.193910 3.012346 35 H 2.152612 4.158872 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897555 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645340 6.465169 41 H 5.586179 5.717900 3.413973 5.322750 6.973967 42 H 4.943880 2.859311 3.756711 6.230375 5.514558 43 H 4.933716 5.328006 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334651 6.776614 8.535246 6.906692 4.843737 46 H 4.536223 5.281590 6.177570 4.507747 3.699362 47 H 8.271502 8.665044 10.352892 8.619771 6.853692 48 H 7.009063 7.573945 8.532538 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408849 4.183411 6.832163 4.136897 4.805326 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229003 9.082049 25 C 4.524882 4.138696 7.343675 5.119426 4.769650 26 C 9.089184 9.062414 2.503048 10.450083 10.429769 27 C 8.086092 7.495280 2.473957 9.374118 8.860148 28 C 10.280434 10.050631 3.768628 11.631387 11.428050 29 C 9.401578 8.657400 3.750135 10.671022 10.009281 30 C 10.425303 9.874090 4.258832 11.736599 11.242200 31 C 11.767854 11.088271 5.685660 13.063113 12.444248 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117597 4.453682 3.625839 5.440117 5.704316 34 H 2.948120 4.201325 4.645741 4.234730 5.203378 35 H 4.561431 3.783866 4.042500 5.577368 4.943085 36 H 3.386640 2.934393 5.317675 4.161635 3.785818 37 H 4.563285 4.567143 4.301575 5.516599 5.516056 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350069 4.695242 7.061119 4.014603 5.210203 43 H 7.542369 8.249845 2.210084 8.887727 9.511551 44 H 5.392707 4.652205 8.082068 5.858646 5.164943 45 H 9.207306 9.450299 2.733279 10.574894 10.795518 46 H 7.330127 6.545246 2.659115 8.569881 7.894918 47 H 11.206152 11.074277 4.641329 12.567710 12.451902 48 H 9.742652 8.743329 4.614765 10.953837 10.057222 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761735 8.799863 0.000000 24 C 7.889498 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204228 8.115828 0.000000 26 C 8.910440 3.019373 11.032940 1.398951 9.209994 27 C 8.126283 3.764533 9.687887 1.398626 8.015481 28 C 9.991225 4.398999 12.128452 2.417414 10.087841 29 C 9.296263 4.943702 10.913596 2.418030 9.005905 30 C 10.170402 5.203059 12.078940 2.792512 9.998618 31 C 11.424577 6.606479 13.343504 4.219359 11.110374 32 H 4.767752 4.222082 4.827322 5.677456 5.908664 33 H 3.239185 3.779417 6.088763 4.654229 3.879717 34 H 2.642705 4.402553 5.188256 5.930549 4.126456 35 H 6.314929 4.844165 5.705701 4.822753 6.493042 36 H 5.973256 5.788578 4.299590 6.342468 6.424441 37 H 6.864155 4.693258 5.910819 5.330217 7.510001 38 H 3.744633 5.589155 5.043352 5.593853 3.222446 39 H 4.669774 7.182499 3.363347 7.317104 4.217487 40 H 4.587829 8.500843 2.156269 9.957266 5.816607 41 H 5.637126 9.353546 2.136792 9.739874 5.278689 42 H 1.077124 6.819312 4.894622 8.231674 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439188 44 H 3.127449 8.503147 5.729775 8.726127 1.077030 45 H 9.005000 2.721329 11.277818 2.156389 9.523214 46 H 7.544285 4.025675 8.785917 2.139168 7.330808 47 H 10.825735 5.057554 13.115259 3.397043 10.980254 48 H 9.665393 5.881907 11.063425 3.397907 9.161367 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700689 4.999852 6.808005 6.231118 7.041185 34 H 6.923212 6.443535 8.159198 7.755388 8.531017 35 H 6.172961 4.573603 7.098133 5.754566 6.922985 36 H 7.650980 6.267272 8.691246 7.496011 8.627385 37 H 6.514727 5.462704 7.588457 6.702708 7.674110 38 H 6.891052 5.291602 7.754818 6.369181 7.531028 39 H 8.694443 6.920965 9.574785 7.990977 9.265926 40 H 11.121556 10.208016 12.351326 11.532247 12.544066 41 H 11.112945 9.385139 12.036477 10.454510 11.740947 42 H 9.187458 8.623242 10.347422 9.848521 10.652744 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823148 8.485898 10.599461 9.368205 10.394081 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358929 3.320350 0.000000 34 H 9.900600 2.562847 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514449 1.770872 37 H 8.971592 2.478919 4.893473 4.822192 1.768347 38 H 8.703053 4.021760 2.542108 3.481320 3.451791 39 H 10.411928 4.275012 4.487698 4.651915 3.447654 40 H 13.897052 4.515765 6.118435 4.701824 6.461005 41 H 12.878490 5.762689 6.552193 6.205033 5.489084 42 H 11.953076 4.685814 3.631672 2.541023 6.706778 43 H 6.615913 5.155742 4.595140 5.162650 5.902277 44 H 11.418275 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835338 5.862785 6.895516 6.658323 46 H 4.585395 5.543560 4.556059 5.982327 3.686145 47 H 2.667186 8.938091 7.672377 8.974648 8.124951 48 H 2.667297 8.013400 6.747017 8.315301 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055455 4.604980 2.384970 0.000000 40 H 4.984577 6.186028 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207927 6.989137 4.556788 5.337891 4.230142 43 H 6.830526 5.666495 6.564187 8.234041 9.338801 44 H 7.101546 8.264566 3.739657 4.574159 6.584467 45 H 7.985997 6.764700 7.383913 9.193940 11.159242 46 H 5.410241 4.809987 4.430573 5.916693 9.453750 47 H 9.686113 8.518113 8.764760 10.624364 13.251024 48 H 7.716469 7.080956 6.490652 7.973164 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128145 0.000000 43 H 10.392407 7.465834 0.000000 44 H 5.474071 4.155702 9.290454 0.000000 45 H 11.551907 9.162451 2.247663 10.213652 0.000000 46 H 8.373053 8.100891 4.775004 7.773796 4.281633 47 H 13.082137 11.137030 4.691920 11.499550 2.448972 48 H 10.396488 10.303187 6.323592 9.414989 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653435444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255240637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3347 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003260 -0.000002040 2 9 0.000000415 -0.000003487 -0.000000869 3 9 0.000000135 -0.000000144 -0.000000628 4 8 -0.000000287 0.000001445 0.000000607 5 7 -0.000000633 -0.000001708 0.000002974 6 7 0.000000208 0.000000122 -0.000001395 7 7 -0.000001024 -0.000000279 0.000003896 8 7 -0.000001295 -0.000002464 0.000005075 9 7 -0.000000313 0.000005084 0.000000460 10 6 -0.000000043 -0.000000281 0.000000024 11 6 0.000000563 -0.000000797 -0.000001878 12 6 -0.000000168 -0.000001924 0.000001363 13 6 0.000000100 -0.000000255 -0.000000198 14 6 0.000000655 0.000001067 -0.000003123 15 6 0.000000459 -0.000001026 -0.000001790 16 6 0.000000353 -0.000001797 -0.000000599 17 6 -0.000000130 0.000001360 0.000000096 18 6 0.000000414 -0.000000595 -0.000001322 19 6 0.000000208 -0.000001877 -0.000000740 20 6 0.000000003 0.000001452 -0.000000031 21 6 -0.000000656 -0.000002947 0.000003733 22 6 0.000000501 -0.000002483 -0.000001628 23 6 0.000000125 -0.000000189 -0.000000474 24 6 0.000000199 0.000000588 -0.000000954 25 6 -0.000000844 -0.000000527 0.000005351 26 6 0.000000278 -0.000000078 -0.000000986 27 6 0.000000009 0.000002479 -0.000000556 28 6 0.000000116 0.000001086 -0.000000812 29 6 0.000000019 0.000003659 -0.000000082 30 6 -0.000000022 0.000002930 -0.000000259 31 6 -0.000000666 0.000004065 0.000000330 32 1 0.000000671 -0.000001864 -0.000002456 33 1 -0.000000289 -0.000001664 0.000001653 34 1 0.000000002 -0.000003222 0.000000795 35 1 0.000000472 0.000002232 -0.000002631 36 1 0.000000674 0.000001318 -0.000003267 37 1 0.000001005 0.000000728 -0.000004506 38 1 -0.000000524 0.000001438 0.000001904 39 1 -0.000000254 0.000002600 0.000000447 40 1 0.000000436 -0.000003106 -0.000001076 41 1 -0.000000207 0.000002698 0.000000191 42 1 -0.000000469 -0.000004336 0.000003074 43 1 0.000000596 -0.000003425 -0.000001675 44 1 -0.000001506 0.000000392 0.000006285 45 1 0.000000393 -0.000001553 -0.000001338 46 1 -0.000000086 0.000002992 -0.000000491 47 1 0.000000097 0.000000497 -0.000000675 48 1 -0.000000357 0.000005057 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000052 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= 2.96D-11 DEPred=-6.98D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.59867969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13731 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 D11 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-0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.610918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568425 2.601310 2 9 0 -3.556843 -0.948634 1.732519 3 9 0 -6.924157 -0.956252 -1.508458 4 8 0 -0.782458 0.317875 -1.213049 5 7 0 -2.185530 1.986133 0.811774 6 7 0 1.563814 -1.043254 0.235937 7 7 0 -1.977173 2.728122 -0.296791 8 7 0 -3.800010 3.456463 0.806310 9 7 0 8.661254 0.770445 -1.745204 10 6 0 -1.503147 -0.183670 -0.114870 11 6 0 -0.863787 -1.545496 0.272749 12 6 0 -1.377450 0.813523 1.056474 13 6 0 -2.968395 -0.395093 -0.486708 14 6 0 -0.773879 -2.473133 -0.935618 15 6 0 0.492093 -1.363897 0.888215 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407393 -0.218018 -1.795945 18 6 0 2.656650 -0.934447 1.064379 19 6 0 -5.260750 -0.965014 0.137133 20 6 0 -4.734521 -0.403553 -2.158113 21 6 0 -3.281086 2.423667 1.445400 22 6 0 2.397087 -1.182573 2.384961 23 6 0 -5.637953 -0.774195 -1.180013 24 6 0 3.953445 -0.572925 0.482733 25 6 0 -2.970388 3.596939 -0.251958 26 6 0 5.120816 -0.537429 1.252830 27 6 0 4.031230 -0.254619 -0.876967 28 6 0 6.331916 -0.191581 0.686058 29 6 0 5.237728 0.091889 -1.455182 30 6 0 6.396815 0.125686 -0.674853 31 6 0 7.646047 0.481572 -1.265328 32 1 0 -1.518432 -1.986317 1.025296 33 1 0 -0.334427 1.113636 1.139842 34 1 0 -1.701185 0.378226 1.996742 35 1 0 -0.098825 -2.050043 -1.675071 36 1 0 -1.754759 -2.608262 -1.388260 37 1 0 -0.394632 -3.447271 -0.632333 38 1 0 -1.022492 1.255027 -1.303286 39 1 0 -2.679139 0.066383 -2.540511 40 1 0 -5.972092 -1.251226 0.896111 41 1 0 -5.068050 -0.265312 -3.175540 42 1 0 -3.649220 1.970907 2.350763 43 1 0 3.071660 -1.160804 3.223314 44 1 0 -3.091770 4.355837 -1.006500 45 1 0 5.088291 -0.786981 2.303808 46 1 0 3.129380 -0.282453 -1.469850 47 1 0 7.228786 -0.167878 1.287706 48 1 0 5.289323 0.337134 -2.506079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431881 0.000000 3 F 8.722110 4.673629 0.000000 4 O 4.521001 4.240003 6.279422 0.000000 5 N 4.941977 3.367659 6.041167 2.975164 0.000000 6 N 2.557707 5.335713 8.665803 3.075260 4.854518 7 N 5.853845 4.486869 6.286128 2.841858 1.350139 8 N 7.008940 4.507978 5.881369 4.799392 2.183677 9 N 9.329282 12.819191 15.682556 9.469514 11.210207 10 C 3.787831 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120853 6.344132 2.384610 3.809194 12 C 3.544489 2.883051 6.362149 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411268 2.822972 14 C 3.954013 4.145834 6.360424 2.804776 4.993114 15 C 1.743645 4.156822 7.804549 2.977944 4.289313 16 C 5.209074 1.352301 3.580336 3.719599 3.281987 17 C 6.196670 3.606410 3.604895 2.741757 3.626490 18 C 2.533757 6.249328 9.920274 4.310737 5.660415 19 C 6.519265 2.334272 2.339866 4.850144 4.315251 20 C 7.350516 4.101348 2.349901 4.127033 4.585650 21 C 5.786129 3.395717 5.781099 4.212463 1.339089 22 C 1.710648 5.994138 10.104234 5.030559 5.789300 23 C 7.461001 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622831 11.064991 5.108618 6.659134 25 C 6.973052 4.994428 6.159759 4.057461 2.083800 26 C 4.693868 8.700629 12.364526 6.454514 7.742453 27 C 4.962486 8.054187 10.995980 4.859248 6.820624 28 C 6.064792 9.972751 13.458236 7.381089 8.792334 29 C 6.276921 9.412151 12.207084 6.029290 7.989493 30 C 6.749111 10.296840 13.390810 7.201983 8.906625 31 C 8.172086 11.684918 14.642995 8.430256 10.160608 32 H 2.789245 2.394174 6.058284 3.295625 4.033729 33 H 3.239398 3.871458 7.397465 2.523899 2.072549 34 H 3.183857 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978219 6.914427 2.507560 5.179715 36 H 4.821292 3.967510 5.428283 3.088421 5.112160 37 H 3.909530 4.672825 7.043257 3.829356 5.900394 38 H 5.132296 4.527159 6.305672 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328691 3.894471 40 H 6.937048 2.573825 2.602958 5.817468 4.982536 41 H 8.298030 5.180707 2.588763 4.749503 5.410786 42 H 5.647613 2.985713 5.846971 4.863290 2.123937 43 H 2.442976 6.797392 11.061098 6.059871 6.584587 44 H 7.926608 5.987982 6.569432 4.656256 3.121360 45 H 4.423414 8.665497 12.604005 6.932149 7.926209 46 H 4.890309 7.443422 10.076165 3.965957 6.212935 47 H 6.762501 10.822995 14.448041 8.406531 9.669313 48 H 7.097243 9.893107 12.322224 6.207965 8.342708 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588681 10.913593 13.000308 0.000000 10 C 3.204402 2.955728 4.401672 10.338441 0.000000 11 C 2.479283 4.452843 5.824576 10.008102 1.553577 12 C 3.573784 2.420058 3.593955 10.422420 1.543450 13 C 4.635002 3.282234 4.147042 11.755468 1.526406 14 C 2.980252 5.376715 6.881271 10.009893 2.539114 15 C 1.294938 4.924036 6.454822 8.844518 2.525885 16 C 5.503999 4.074002 4.243755 12.872229 2.558086 17 C 5.433457 3.601768 4.519700 12.109165 2.540344 18 C 1.375662 6.061312 7.812499 6.845121 4.388417 19 C 6.825727 4.960789 4.704362 14.155465 3.846243 20 C 6.768287 4.568903 4.955889 13.453458 3.829487 21 C 6.079094 2.197296 1.320752 12.471270 3.520471 22 C 2.309125 6.451316 7.900431 7.753214 4.739070 23 C 7.344573 5.142725 5.022149 14.393494 4.310438 24 C 2.447949 6.832042 8.743955 5.378829 5.503003 25 C 6.506029 1.320352 1.352013 12.062916 4.057658 26 C 3.733925 7.965336 9.784257 4.820108 6.772933 27 C 2.819334 6.733071 8.828016 4.820966 5.587052 28 C 4.864438 8.861807 10.769337 3.501763 7.875897 29 C 4.200723 7.768293 9.905322 3.502154 6.878354 30 C 5.055083 8.777202 10.828812 2.586319 7.925824 31 C 6.447670 9.929320 12.006410 1.159471 9.245206 32 H 3.318538 4.917752 5.905709 10.904192 2.133013 33 H 3.012065 2.714607 4.196468 9.453229 2.150165 34 H 3.972562 3.295220 3.911232 11.024342 2.194048 35 H 2.725793 5.315891 7.083617 9.203209 2.808860 36 H 4.012505 5.451400 6.766097 10.956112 2.750178 37 H 3.220047 6.383769 7.831209 10.051700 3.485351 38 H 3.786856 2.023476 4.124478 9.705928 1.926969 39 H 5.190626 3.551322 4.893895 11.390027 2.707253 40 H 7.567626 5.763472 5.185396 15.006616 4.704597 41 H 7.498332 5.177003 5.595950 13.842414 4.699245 42 H 6.382270 3.221592 2.148243 13.029421 3.914994 43 H 3.348409 7.280494 8.624437 7.723953 5.746922 44 H 7.236594 2.096538 2.144005 12.309927 4.891406 45 H 4.094351 8.309021 9.962490 5.620154 7.047059 46 H 2.437114 6.042889 8.196148 5.637911 4.827632 47 H 5.827900 9.779935 11.619033 3.482953 8.843874 48 H 4.827374 7.962395 10.164552 3.483763 7.219887 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842433 4.483206 17 C 3.537178 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396524 5.859855 4.258647 2.213768 19 C 4.437188 4.369027 2.443129 4.853579 5.815362 20 C 4.711232 4.804661 2.431639 4.632962 6.125346 21 C 4.792985 2.523421 3.431650 5.994496 5.375219 22 C 3.902108 4.471734 6.136367 4.769363 2.429430 23 C 5.049564 5.067012 2.784050 5.158036 6.496367 24 C 4.918913 5.538038 6.991660 5.288677 3.573655 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147538 6.640112 8.275360 6.579034 4.716044 27 C 5.191281 5.842341 7.011903 5.292855 4.107537 28 C 7.333625 7.783430 9.376171 7.637254 5.959759 29 C 6.549447 7.112647 8.277411 6.556577 5.489250 30 C 7.510469 7.994362 9.381566 7.631561 6.287113 31 C 8.882114 9.323329 10.679006 8.929398 7.695620 32 H 1.090509 2.803560 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623857 34 H 2.715528 1.085537 2.893331 4.193909 3.012356 35 H 2.152612 4.158874 3.519303 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754486 3.735694 39 H 3.715924 3.897552 2.124791 3.557363 4.884524 40 H 5.154606 5.039806 3.415750 5.645326 6.465172 41 H 5.586180 5.717898 3.413973 5.322746 6.973965 42 H 4.943872 2.859311 3.756690 6.230359 5.514566 43 H 4.933717 5.328015 7.129715 5.814387 3.485412 44 H 6.436313 4.443281 4.780873 7.211967 7.010662 45 H 6.334649 6.776671 8.535265 6.906666 4.843735 46 H 4.536222 5.281572 6.177549 4.507761 3.699361 47 H 8.271499 8.665098 10.352906 8.619746 6.853692 48 H 7.009062 7.573942 8.532522 6.864865 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742947 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408837 4.183392 6.832189 4.136882 4.805304 22 C 6.630145 7.218194 1.368531 7.983892 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713642 1.466523 9.229007 9.082043 25 C 4.524885 4.138691 7.343688 5.119430 4.769646 26 C 9.089200 9.062417 2.503048 10.450097 10.429771 27 C 8.086086 7.495263 2.473957 9.374111 8.860130 28 C 10.280448 10.050631 3.768628 11.631399 11.428048 29 C 9.401573 8.657383 3.750135 10.671014 10.009262 30 C 10.425308 9.874081 4.258832 11.736600 11.242188 31 C 11.767858 11.088260 5.685660 13.063113 12.444234 32 H 2.762137 3.828113 4.305725 3.979552 4.794002 33 H 4.117597 4.453680 3.625863 5.440117 5.704314 34 H 2.948121 4.201324 4.645765 4.234731 5.203376 35 H 4.561417 3.783853 4.042497 5.577350 4.943069 36 H 3.386625 2.934394 5.317671 4.161617 3.785815 37 H 4.563278 4.567143 4.301563 5.516591 5.516055 38 H 3.950531 2.846107 4.892414 4.996621 4.154609 39 H 3.342941 1.079637 6.516711 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350046 4.695217 7.061151 4.014576 5.210173 43 H 7.542380 8.249845 2.210084 8.887739 9.511553 44 H 5.392713 4.652203 8.082078 5.858654 5.164943 45 H 9.207330 9.450309 2.733278 10.574915 10.795526 46 H 7.330111 6.545219 2.659114 8.569863 7.894891 47 H 11.206172 11.074282 4.641329 12.567727 12.451904 48 H 9.742640 8.743304 4.614765 10.953821 10.057194 21 22 23 24 25 21 C 0.000000 22 C 6.791862 0.000000 23 C 4.761716 8.799869 0.000000 24 C 7.889533 2.532270 9.736537 0.000000 25 C 2.086654 7.655512 5.204229 8.115849 0.000000 26 C 8.910506 3.019376 11.032946 1.398951 9.210047 27 C 8.126288 3.764532 9.687874 1.398626 8.015472 28 C 9.991293 4.399001 12.128456 2.417414 10.087895 29 C 9.296276 4.943702 10.913581 2.418030 9.005903 30 C 10.170445 5.203059 12.078933 2.792511 9.998647 31 C 11.424622 6.606479 13.343496 4.219359 11.110406 32 H 4.767745 4.222083 4.827326 5.677455 5.908662 33 H 3.239189 3.779427 6.088762 4.654260 3.879715 34 H 2.642706 4.402572 5.188255 5.930578 4.126456 35 H 6.314919 4.844166 5.705682 4.822747 6.493037 36 H 5.973241 5.788576 4.299577 6.342461 6.424441 37 H 6.864146 4.693253 5.910813 5.330198 7.510000 38 H 3.744628 5.589148 5.043354 5.593856 3.222443 39 H 4.669755 7.182495 3.363348 7.317095 4.217478 40 H 4.587818 8.500856 2.156270 9.957272 5.816613 41 H 5.637103 9.353545 2.136792 9.739864 5.278683 42 H 1.077124 6.819343 4.894592 8.231715 3.143079 43 H 7.507782 1.076271 9.767094 2.938355 8.439193 44 H 3.127448 8.503149 5.729780 8.726143 1.077030 45 H 9.005087 2.721334 11.277832 2.156388 9.523287 46 H 7.544258 4.025672 8.785894 2.139168 7.330765 47 H 10.825820 5.057557 13.115267 3.397043 10.980326 48 H 9.665387 5.881905 11.063402 3.397907 9.161344 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799314 6.116873 8.060033 7.491155 8.366732 33 H 5.700742 4.999860 6.808057 6.231133 7.041221 34 H 6.923259 6.443545 8.159245 7.755403 8.531049 35 H 6.172946 4.573606 7.098116 5.754565 6.922975 36 H 7.650963 6.267274 8.691229 7.496010 8.627375 37 H 6.514690 5.462704 7.588421 6.702702 7.674086 38 H 6.891071 5.291586 7.754837 6.369169 7.531033 39 H 8.694441 6.920944 9.574780 7.990955 9.265913 40 H 11.121572 10.208011 12.351340 11.532242 12.544070 41 H 11.112942 9.385118 12.036470 10.454486 11.740930 42 H 9.187531 8.623254 10.347496 9.848541 10.652794 43 H 2.910403 4.307465 4.243386 5.305602 5.282747 44 H 9.823197 8.485883 10.599511 9.368197 10.394105 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358966 3.320346 0.000000 34 H 9.900632 2.562843 1.772888 0.000000 35 H 8.158432 3.051447 4.241240 4.684683 0.000000 36 H 9.896330 2.503581 4.718175 4.514445 1.770872 37 H 8.971567 2.478921 4.893476 4.822193 1.768347 38 H 8.703059 4.021760 2.542105 3.481319 3.451792 39 H 10.411913 4.275019 4.487696 4.651914 3.447646 40 H 13.897054 4.515765 6.118435 4.701824 6.460987 41 H 12.878470 5.762696 6.552191 6.205032 5.489068 42 H 11.953128 4.685802 3.631679 2.541025 6.706764 43 H 6.615914 5.155745 4.595146 5.162668 5.902279 44 H 11.418303 6.842989 4.766717 5.174416 7.102113 45 H 4.570566 6.835334 5.862852 6.895577 6.658302 46 H 4.585395 5.543560 4.556042 5.982316 3.686163 47 H 2.667185 8.938088 7.672440 8.974706 8.124930 48 H 2.667296 8.013399 6.747019 8.315304 5.951582 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932993 4.791241 0.000000 39 H 3.055467 4.604984 2.384969 0.000000 40 H 4.984555 6.186018 5.968014 4.938624 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207903 6.989125 4.556781 5.337868 4.230118 43 H 6.830525 5.666492 6.564178 8.234036 9.338818 44 H 7.101550 8.264566 3.739655 4.574153 6.584477 45 H 7.985973 6.764652 7.383941 9.193945 11.159266 46 H 5.410255 4.810007 4.430534 5.916662 9.453734 47 H 9.686091 8.518068 8.764787 10.624363 13.251045 48 H 7.716474 7.080960 6.490628 7.973135 11.870858 41 42 43 44 45 41 H 0.000000 42 H 6.128114 0.000000 43 H 10.392407 7.465868 0.000000 44 H 5.474069 4.155701 9.290454 0.000000 45 H 11.551911 9.162546 2.247673 10.213722 0.000000 46 H 8.373023 8.100872 4.775000 7.773747 4.281633 47 H 13.082134 11.137123 4.691927 11.499620 2.448973 48 H 10.396456 10.303188 6.323590 9.414959 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651211171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253016233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2789 2603. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3403 3135. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003351 -0.000002084 2 9 0.000000376 -0.000003453 -0.000000891 3 9 0.000000174 -0.000000140 -0.000000583 4 8 -0.000000136 0.000001332 0.000000693 5 7 -0.000000477 -0.000001928 0.000003030 6 7 0.000000419 0.000000214 -0.000001390 7 7 -0.000000802 -0.000000043 0.000004084 8 7 -0.000000696 -0.000002059 0.000005201 9 7 -0.000000492 0.000005117 0.000000506 10 6 0.000000113 -0.000000359 -0.000000089 11 6 0.000000402 -0.000000434 -0.000001885 12 6 -0.000000215 -0.000001858 0.000001323 13 6 -0.000000014 -0.000000300 -0.000000146 14 6 0.000000701 0.000000947 -0.000003214 15 6 0.000000520 -0.000001084 -0.000001711 16 6 0.000000125 -0.000001934 -0.000000510 17 6 -0.000000112 0.000001351 0.000000092 18 6 0.000000250 -0.000000624 -0.000001406 19 6 0.000000368 -0.000001813 -0.000000763 20 6 -0.000000172 0.000001395 -0.000000017 21 6 -0.000000823 -0.000003026 0.000003640 22 6 0.000000594 -0.000002477 -0.000001688 23 6 0.000000119 -0.000000150 -0.000000543 24 6 0.000000205 0.000000590 -0.000000927 25 6 -0.000001618 -0.000000759 0.000005064 26 6 0.000000185 -0.000000112 -0.000001013 27 6 -0.000000047 0.000002433 -0.000000522 28 6 0.000000024 0.000001029 -0.000000416 29 6 -0.000000375 0.000003571 -0.000000227 30 6 -0.000000183 0.000002950 -0.000000205 31 6 0.000000034 0.000004129 0.000000088 32 1 0.000000669 -0.000001883 -0.000002411 33 1 -0.000000289 -0.000001628 0.000001698 34 1 0.000000004 -0.000003292 0.000000791 35 1 0.000000494 0.000002239 -0.000002642 36 1 0.000000688 0.000001335 -0.000003252 37 1 0.000001003 0.000000732 -0.000004509 38 1 -0.000000536 0.000001424 0.000001943 39 1 -0.000000257 0.000002585 0.000000439 40 1 0.000000425 -0.000003097 -0.000001094 41 1 -0.000000189 0.000002708 0.000000173 42 1 -0.000000454 -0.000004359 0.000003126 43 1 0.000000587 -0.000003380 -0.000001686 44 1 -0.000001455 0.000000372 0.000006298 45 1 0.000000410 -0.000001491 -0.000001344 46 1 -0.000000030 0.000002957 -0.000000501 47 1 0.000000157 0.000000557 -0.000000651 48 1 -0.000000322 0.000005062 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000062 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= -1.14D-11 DEPred=-1.61D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.87477565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -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 0.000200 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.069865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568471 2.601291 2 9 0 -3.556834 -0.948625 1.732524 3 9 0 -6.924175 -0.956224 -1.508427 4 8 0 -0.782462 0.317857 -1.213069 5 7 0 -2.185504 1.986127 0.811767 6 7 0 1.563808 -1.043265 0.235926 7 7 0 -1.977160 2.728108 -0.296805 8 7 0 -3.799962 3.456481 0.806333 9 7 0 8.661246 0.770497 -1.745172 10 6 0 -1.503146 -0.183682 -0.114884 11 6 0 -0.863792 -1.545512 0.272731 12 6 0 -1.377432 0.813510 1.056459 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773888 -2.473145 -0.935640 15 6 0 0.492088 -1.363921 0.888198 16 6 0 -3.929420 -0.769886 0.444909 17 6 0 -3.407407 -0.218022 -1.795944 18 6 0 2.656642 -0.934462 1.064371 19 6 0 -5.260754 -0.964995 0.137151 20 6 0 -4.734539 -0.403548 -2.158101 21 6 0 -3.281039 2.423680 1.445415 22 6 0 2.397078 -1.182606 2.384949 23 6 0 -5.637967 -0.774177 -1.179993 24 6 0 3.953437 -0.572927 0.482733 25 6 0 -2.970364 3.596937 -0.251957 26 6 0 5.120795 -0.537378 1.252847 27 6 0 4.031235 -0.254658 -0.876975 28 6 0 6.331896 -0.191518 0.686084 29 6 0 5.237733 0.091861 -1.455181 30 6 0 6.396808 0.125711 -0.674836 31 6 0 7.646040 0.481611 -1.265302 32 1 0 -1.518440 -1.986332 1.025275 33 1 0 -0.334405 1.113614 1.139818 34 1 0 -1.701161 0.378214 1.996729 35 1 0 -0.098827 -2.050059 -1.675089 36 1 0 -1.754768 -2.608264 -1.388287 37 1 0 -0.394651 -3.447289 -0.632357 38 1 0 -1.022493 1.255009 -1.303306 39 1 0 -2.679156 0.066370 -2.540517 40 1 0 -5.972093 -1.251198 0.896135 41 1 0 -5.068074 -0.265307 -3.175527 42 1 0 -3.649159 1.970930 2.350789 43 1 0 3.071650 -1.160847 3.223304 44 1 0 -3.091752 4.355834 -1.006500 45 1 0 5.088260 -0.786894 2.303833 46 1 0 3.129395 -0.282532 -1.469871 47 1 0 7.228755 -0.167772 1.287746 48 1 0 5.289339 0.337076 -2.506085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722100 4.673628 0.000000 4 O 4.521012 4.240004 6.279423 0.000000 5 N 4.941981 3.367656 6.041170 2.975166 0.000000 6 N 2.557707 5.335704 8.665806 3.075259 4.854497 7 N 5.853856 4.486860 6.286119 2.841857 1.350139 8 N 7.008939 4.507982 5.881393 4.799401 2.183677 9 N 9.329282 12.819174 15.682569 9.469511 11.210159 10 C 3.787835 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544494 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822975 14 C 3.954008 4.145847 6.360437 2.804770 4.993116 15 C 1.743645 4.156816 7.804549 2.977949 4.289307 16 C 5.209065 1.352301 3.580335 3.719600 3.281987 17 C 6.196668 3.606410 3.604895 2.741759 3.626497 18 C 2.533756 6.249313 9.920273 4.310739 5.660391 19 C 6.519254 2.334272 2.339866 4.850145 4.315251 20 C 7.350512 4.101349 2.349901 4.127036 4.585656 21 C 5.786124 3.395723 5.781122 4.212471 1.339089 22 C 1.710648 5.994120 10.104226 5.030567 5.789286 23 C 7.460992 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622814 11.064994 5.108618 6.659100 25 C 6.973060 4.994422 6.159758 4.057465 2.083801 26 C 4.693865 8.700601 12.364521 6.454503 7.742391 27 C 4.962488 8.054183 10.995996 4.859260 6.820616 28 C 6.064790 9.972724 13.458234 7.381079 8.792271 29 C 6.276922 9.412145 12.207101 6.029298 7.989477 30 C 6.749111 10.296823 13.390820 7.201981 8.906582 31 C 8.172086 11.684901 14.643007 8.430254 10.160563 32 H 2.789241 2.394178 6.058279 3.295624 4.033732 33 H 3.239410 3.871457 7.397466 2.523898 2.072549 34 H 3.183853 2.296482 6.430141 3.339229 2.055263 35 H 4.385288 4.978232 6.914450 2.507558 5.179717 36 H 4.821289 3.967531 5.428300 3.088408 5.112162 37 H 3.909523 4.672834 7.043265 3.829353 5.900394 38 H 5.132309 4.527157 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328693 3.894479 40 H 6.937034 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410793 42 H 5.647601 2.985729 5.847009 4.863300 2.123937 43 H 2.442976 6.797371 11.061087 6.059880 6.584574 44 H 7.926618 5.987974 6.569426 4.656259 3.121360 45 H 4.423411 8.665460 12.603991 6.932132 7.926131 46 H 4.890312 7.443431 10.076190 3.965985 6.212957 47 H 6.762498 10.822961 14.448033 8.406516 9.669235 48 H 7.097244 9.893109 12.322251 6.207981 8.342708 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024464 2.251677 0.000000 9 N 7.588683 10.913555 13.000246 0.000000 10 C 3.204396 2.955724 4.401680 10.338431 0.000000 11 C 2.479284 4.452841 5.824582 10.008106 1.553576 12 C 3.573762 2.420059 3.593955 10.422382 1.543451 13 C 4.635000 3.282228 4.147059 11.755466 1.526407 14 C 2.980260 5.376710 6.881284 10.009910 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503995 4.073994 4.243768 12.872222 2.558087 17 C 5.433460 3.601764 4.519725 12.109175 2.540345 18 C 1.375662 6.061299 7.812471 6.845121 4.388410 19 C 6.825726 4.960778 4.704378 14.155464 3.846244 20 C 6.768292 4.568898 4.955918 13.453473 3.829488 21 C 6.079071 2.197296 1.320752 12.471208 3.520479 22 C 2.309125 6.451314 7.900409 7.753213 4.739068 23 C 7.344575 5.142716 5.022173 14.393503 4.310439 24 C 2.447950 6.832020 8.743914 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062869 4.057660 26 C 3.733927 7.965286 9.784180 4.820109 6.772915 27 C 2.819334 6.733075 8.828008 4.820966 5.587055 28 C 4.864440 8.861754 10.769257 3.501764 7.875880 29 C 4.200724 7.768289 9.905304 3.502154 6.878355 30 C 5.055085 8.777170 10.828758 2.586319 7.925815 31 C 6.447672 9.929286 12.006352 1.159471 9.245197 32 H 3.318539 4.917750 5.905717 10.904196 2.133013 33 H 3.012036 2.714612 4.196465 9.453181 2.150165 34 H 3.972538 3.295220 3.911231 11.024300 2.194048 35 H 2.725797 5.315890 7.083631 9.203224 2.808863 36 H 4.012509 5.451390 6.766114 10.956127 2.750175 37 H 3.220063 6.383765 7.831220 10.051733 3.485350 38 H 3.786852 2.023475 4.124486 9.705916 1.926968 39 H 5.190632 3.551322 4.893921 11.390043 2.707253 40 H 7.567623 5.763460 5.185408 15.006611 4.704598 41 H 7.498339 5.176999 5.595983 13.842436 4.699246 42 H 6.382244 3.221592 2.148243 13.029352 3.915006 43 H 3.348409 7.280496 8.624414 7.723952 5.746921 44 H 7.236582 2.096538 2.144005 12.309884 4.891406 45 H 4.094354 8.308955 9.962391 5.620155 7.047034 46 H 2.437113 6.042925 8.196176 5.637911 4.827649 47 H 5.827902 9.779867 11.618931 3.482954 8.843852 48 H 4.827374 7.962409 10.164555 3.483762 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870704 18 C 3.659717 4.396501 5.859851 4.258653 2.213767 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804664 2.431639 4.632969 6.125348 21 C 4.792990 2.523421 3.431668 5.994508 5.375211 22 C 3.902108 4.471721 6.136363 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496367 24 C 4.918915 5.538008 6.991657 5.288688 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156188 26 C 6.147540 6.640062 8.275347 6.579055 4.716044 27 C 5.191282 5.842330 7.011912 5.292857 4.107537 28 C 7.333627 7.783379 9.376160 7.637276 5.959760 29 C 6.549449 7.112631 8.277419 6.556582 5.489251 30 C 7.510472 7.994326 9.381564 7.631576 6.287114 31 C 8.882118 9.323292 10.679005 8.929415 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718530 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735698 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465169 41 H 5.586178 5.717901 3.413974 5.322751 6.973967 42 H 4.943881 2.859311 3.756715 6.230378 5.514556 43 H 4.933716 5.328004 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010662 45 H 6.334651 6.776608 8.535245 6.906694 4.843737 46 H 4.536223 5.281585 6.177570 4.507749 3.699362 47 H 8.271502 8.665037 10.352890 8.619773 6.853692 48 H 7.009064 7.573938 8.532537 6.864864 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742950 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408852 4.183416 6.832157 4.136901 4.805331 22 C 6.630133 7.218195 1.368531 7.983880 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713647 1.466523 9.229001 9.082049 25 C 4.524882 4.138698 7.343671 5.119426 4.769652 26 C 9.089181 9.062413 2.503048 10.450081 10.429769 27 C 8.086090 7.495280 2.473957 9.374118 8.860149 28 C 10.280432 10.050631 3.768628 11.631385 11.428050 29 C 9.401577 8.657401 3.750135 10.671021 10.009282 30 C 10.425301 9.874090 4.258832 11.736597 11.242201 31 C 11.767852 11.088271 5.685660 13.063111 12.444249 32 H 2.762135 3.828106 4.305725 3.979549 4.793995 33 H 4.117597 4.453683 3.625834 5.440117 5.704317 34 H 2.948121 4.201326 4.645736 4.234731 5.203378 35 H 4.561434 3.783869 4.042500 5.577371 4.943088 36 H 3.386643 2.934392 5.317676 4.161638 3.785819 37 H 4.563286 4.567143 4.301578 5.516601 5.516057 38 H 3.950529 2.846107 4.892414 4.996618 4.154608 39 H 3.342941 1.079637 6.516718 3.859827 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350074 4.695248 7.061112 4.014610 5.210210 43 H 7.542367 8.249845 2.210084 8.887725 9.511551 44 H 5.392706 4.652206 8.082065 5.858646 5.164944 45 H 9.207304 9.450299 2.733279 10.574892 10.795517 46 H 7.330127 6.545247 2.659115 8.569882 7.894919 47 H 11.206149 11.074277 4.641328 12.567708 12.451902 48 H 9.742651 8.743330 4.614765 10.953837 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791836 0.000000 23 C 4.761740 8.799862 0.000000 24 C 7.889490 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204229 8.115822 0.000000 26 C 8.910430 3.019373 11.032939 1.398951 9.209987 27 C 8.126274 3.764533 9.687888 1.398626 8.015474 28 C 9.991214 4.398999 12.128452 2.417414 10.087832 29 C 9.296253 4.943702 10.913597 2.418030 9.005897 30 C 10.170391 5.203059 12.078940 2.792512 9.998608 31 C 11.424565 6.606479 13.343504 4.219359 11.110363 32 H 4.767754 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779416 6.088764 4.654221 3.879718 34 H 2.642705 4.402550 5.188256 5.930543 4.126456 35 H 6.314931 4.844164 5.705704 4.822755 6.493042 36 H 5.973259 5.788578 4.299592 6.342469 6.424441 37 H 6.864156 4.693258 5.910819 5.330221 7.510002 38 H 3.744634 5.589156 5.043352 5.593851 3.222447 39 H 4.669778 7.182500 3.363347 7.317105 4.217489 40 H 4.587833 8.500841 2.156269 9.957264 5.816606 41 H 5.637131 9.353546 2.136792 9.739875 5.278691 42 H 1.077124 6.819307 4.894629 8.231665 3.143080 43 H 7.507754 1.076271 9.767085 2.938355 8.439188 44 H 3.127449 8.503147 5.729775 8.726121 1.077030 45 H 9.004990 2.721329 11.277817 2.156389 9.523207 46 H 7.544278 4.025676 8.785919 2.139168 7.330802 47 H 10.825722 5.057554 13.115258 3.397043 10.980244 48 H 9.665384 5.881907 11.063426 3.397907 9.161358 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491157 8.366735 33 H 5.700681 4.999844 6.807996 6.231109 7.041176 34 H 6.923204 6.443529 8.159191 7.755381 8.531010 35 H 6.172963 4.573605 7.098134 5.754568 6.922988 36 H 7.650981 6.267274 8.691248 7.496013 8.627387 37 H 6.514731 5.462709 7.588463 6.702714 7.674115 38 H 6.891049 5.291599 7.754815 6.369177 7.531024 39 H 8.694444 6.920966 9.574785 7.990978 9.265927 40 H 11.121554 10.208016 12.351323 11.532246 12.544064 41 H 11.112946 9.385141 12.036478 10.454512 11.740949 42 H 9.187447 8.623233 10.347409 9.848511 10.652732 43 H 2.910397 4.307467 4.243382 5.305603 5.282746 44 H 9.823141 8.485892 10.599452 9.368196 10.394071 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358920 3.320351 0.000000 34 H 9.900592 2.562848 1.772888 0.000000 35 H 8.158446 3.051447 4.241229 4.684681 0.000000 36 H 9.896344 2.503583 4.718169 4.514450 1.770872 37 H 8.971599 2.478919 4.893472 4.822192 1.768347 38 H 8.703049 4.021759 2.542108 3.481320 3.451791 39 H 10.411929 4.275011 4.487699 4.651916 3.447656 40 H 13.897050 4.515764 6.118435 4.701824 6.461008 41 H 12.878491 5.762687 6.552194 6.205034 5.489086 42 H 11.953063 4.685816 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595139 5.162647 5.902277 44 H 11.418264 6.842988 4.766721 5.174416 7.102118 45 H 4.570566 6.835338 5.862778 6.895509 6.658324 46 H 4.585395 5.543560 4.556052 5.982322 3.686147 47 H 2.667186 8.938091 7.672368 8.974640 8.124953 48 H 2.667297 8.013400 6.747008 8.315294 5.951579 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055453 4.604979 2.384971 0.000000 40 H 4.984581 6.186030 5.968011 4.938623 0.000000 41 H 4.434148 6.199484 4.709915 2.494028 4.285751 42 H 6.207932 6.989140 4.556789 5.337896 4.230148 43 H 6.830526 5.666496 6.564188 8.234042 9.338799 44 H 7.101545 8.264566 3.739658 4.574161 6.584466 45 H 7.985998 6.764705 7.383910 9.193940 11.159239 46 H 5.410242 4.809991 4.430570 5.916694 9.453750 47 H 9.686115 8.518119 8.764756 10.624364 13.251022 48 H 7.716471 7.080961 6.490647 7.973166 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128152 0.000000 43 H 10.392407 7.465828 0.000000 44 H 5.474072 4.155702 9.290454 0.000000 45 H 11.551907 9.162439 2.247662 10.213646 0.000000 46 H 8.373055 8.100884 4.775004 7.773791 4.281633 47 H 13.082137 11.137016 4.691920 11.499541 2.448972 48 H 10.396491 10.303177 6.323592 9.414981 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654153810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255959036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003227 -0.000001957 2 9 0.000000442 -0.000003498 -0.000000837 3 9 0.000000156 -0.000000133 -0.000000634 4 8 -0.000000348 0.000001428 0.000000531 5 7 -0.000000688 -0.000001723 0.000003064 6 7 0.000000278 0.000000144 -0.000001384 7 7 -0.000001061 -0.000000481 0.000003702 8 7 -0.000001439 -0.000002690 0.000004942 9 7 -0.000000370 0.000005047 0.000000502 10 6 -0.000000047 -0.000000283 0.000000117 11 6 0.000000534 -0.000000904 -0.000001904 12 6 -0.000000176 -0.000001918 0.000001379 13 6 0.000000176 -0.000000240 -0.000000157 14 6 0.000000643 0.000001102 -0.000003092 15 6 0.000000430 -0.000001027 -0.000001831 16 6 0.000000315 -0.000001752 -0.000000665 17 6 -0.000000120 0.000001366 0.000000079 18 6 0.000000425 -0.000000582 -0.000001306 19 6 0.000000193 -0.000001876 -0.000000785 20 6 0.000000014 0.000001464 -0.000000044 21 6 -0.000000595 -0.000002791 0.000003706 22 6 0.000000490 -0.000002502 -0.000001668 23 6 0.000000113 -0.000000225 -0.000000356 24 6 0.000000148 0.000000575 -0.000000984 25 6 -0.000000718 -0.000000297 0.000005653 26 6 0.000000234 -0.000000067 -0.000001000 27 6 -0.000000023 0.000002453 -0.000000485 28 6 0.000000145 0.000001074 -0.000000720 29 6 -0.000000090 0.000003654 -0.000000143 30 6 -0.000000132 0.000002879 -0.000000153 31 6 -0.000000371 0.000004182 0.000000158 32 1 0.000000679 -0.000001864 -0.000002463 33 1 -0.000000280 -0.000001681 0.000001642 34 1 0.000000005 -0.000003192 0.000000763 35 1 0.000000472 0.000002235 -0.000002631 36 1 0.000000666 0.000001313 -0.000003274 37 1 0.000001006 0.000000725 -0.000004502 38 1 -0.000000539 0.000001490 0.000001886 39 1 -0.000000225 0.000002613 0.000000426 40 1 0.000000456 -0.000003099 -0.000001087 41 1 -0.000000208 0.000002700 0.000000175 42 1 -0.000000458 -0.000004328 0.000003065 43 1 0.000000585 -0.000003442 -0.000001682 44 1 -0.000001502 0.000000376 0.000006270 45 1 0.000000396 -0.000001547 -0.000001325 46 1 -0.000000068 0.000002980 -0.000000492 47 1 0.000000110 0.000000515 -0.000000683 48 1 -0.000000330 0.000005051 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000057 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= -2.73D-12 DEPred=-2.07D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.98299194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 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-0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.281176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568436 2.601303 2 9 0 -3.556839 -0.948634 1.732520 3 9 0 -6.924163 -0.956242 -1.508448 4 8 0 -0.782461 0.317873 -1.213055 5 7 0 -2.185525 1.986130 0.811774 6 7 0 1.563813 -1.043256 0.235932 7 7 0 -1.977173 2.728118 -0.296792 8 7 0 -3.800003 3.456463 0.806320 9 7 0 8.661256 0.770453 -1.745194 10 6 0 -1.503146 -0.183672 -0.114874 11 6 0 -0.863787 -1.545500 0.272741 12 6 0 -1.377446 0.813519 1.056470 13 6 0 -2.968396 -0.395092 -0.486708 14 6 0 -0.773881 -2.473133 -0.935629 15 6 0 0.492092 -1.363903 0.888208 16 6 0 -3.929419 -0.769893 0.444905 17 6 0 -3.407398 -0.218016 -1.795944 18 6 0 2.656648 -0.934451 1.064375 19 6 0 -5.260751 -0.965009 0.137139 20 6 0 -4.734527 -0.403548 -2.158108 21 6 0 -3.281076 2.423667 1.445407 22 6 0 2.397085 -1.182582 2.384956 23 6 0 -5.637957 -0.774188 -1.180006 24 6 0 3.953444 -0.572926 0.482732 25 6 0 -2.970386 3.596938 -0.251952 26 6 0 5.120809 -0.537403 1.252837 27 6 0 4.031236 -0.254643 -0.876973 28 6 0 6.331910 -0.191553 0.686069 29 6 0 5.237735 0.091866 -1.455185 30 6 0 6.396816 0.125690 -0.674848 31 6 0 7.646049 0.481578 -1.265320 32 1 0 -1.518433 -1.986321 1.025286 33 1 0 -0.334422 1.113631 1.139835 34 1 0 -1.701177 0.378221 1.996738 35 1 0 -0.098825 -2.050043 -1.675080 36 1 0 -1.754761 -2.608259 -1.388272 37 1 0 -0.394636 -3.447274 -0.632346 38 1 0 -1.022495 1.255025 -1.303291 39 1 0 -2.679145 0.066384 -2.540512 40 1 0 -5.972092 -1.251219 0.896118 41 1 0 -5.068059 -0.265305 -3.175535 42 1 0 -3.649205 1.970907 2.350772 43 1 0 3.071657 -1.160817 3.223310 44 1 0 -3.091771 4.355837 -1.006493 45 1 0 5.088279 -0.786933 2.303821 46 1 0 3.129391 -0.282498 -1.469862 47 1 0 7.228775 -0.167828 1.287724 48 1 0 5.289336 0.337092 -2.506086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521004 4.240003 6.279421 0.000000 5 N 4.941976 3.367657 6.041165 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075263 4.854514 7 N 5.853846 4.486865 6.286121 2.841858 1.350139 8 N 7.008937 4.507976 5.881368 4.799394 2.183677 9 N 9.329282 12.819188 15.682564 9.469519 11.210201 10 C 3.787831 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544488 2.883051 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822971 14 C 3.954013 4.145838 6.360429 2.804774 4.993114 15 C 1.743645 4.156820 7.804549 2.977947 4.289312 16 C 5.209069 1.352301 3.580335 3.719598 3.281985 17 C 6.196668 3.606410 3.604895 2.741757 3.626490 18 C 2.533757 6.249323 9.920274 4.310740 5.660410 19 C 6.519260 2.334272 2.339866 4.850143 4.315249 20 C 7.350514 4.101348 2.349901 4.127033 4.585649 21 C 5.786124 3.395716 5.781100 4.212465 1.339089 22 C 1.710648 5.994131 10.104231 5.030563 5.789296 23 C 7.460997 3.583894 1.339904 4.976900 4.848282 24 C 3.971890 7.622826 11.064993 5.108622 6.659127 25 C 6.973052 4.994425 6.159755 4.057463 2.083800 26 C 4.693867 8.700619 12.364525 6.454511 7.742433 27 C 4.962487 8.054188 10.995989 4.859259 6.820634 28 C 6.064792 9.972742 13.458236 7.381088 8.792315 29 C 6.276921 9.412153 12.207093 6.029300 7.989500 30 C 6.749112 10.296836 13.390816 7.201987 8.906619 31 C 8.172087 11.684915 14.643002 8.430261 10.160602 32 H 2.789244 2.394174 6.058282 3.295625 4.033729 33 H 3.239400 3.871458 7.397464 2.523899 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978223 6.914435 2.507559 5.179716 36 H 4.821292 3.967516 5.428289 3.088417 5.112160 37 H 3.909530 4.672828 7.043261 3.829356 5.900393 38 H 5.132299 4.527158 6.305670 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328690 3.894472 40 H 6.937042 2.573825 2.602958 5.817468 4.982533 41 H 8.298029 5.180707 2.588763 4.749502 5.410785 42 H 5.647606 2.985714 5.846976 4.863292 2.123937 43 H 2.442976 6.797384 11.061094 6.059875 6.584583 44 H 7.926609 5.987979 6.569427 4.656257 3.121360 45 H 4.423413 8.665482 12.604000 6.932142 7.926178 46 H 4.890311 7.443430 10.076178 3.965978 6.212959 47 H 6.762500 10.822983 14.448038 8.406527 9.669286 48 H 7.097244 9.893113 12.322238 6.207980 8.342725 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024481 2.251677 0.000000 9 N 7.588682 10.913592 13.000301 0.000000 10 C 3.204402 2.955726 4.401673 10.338441 0.000000 11 C 2.479284 4.452843 5.824577 10.008104 1.553577 12 C 3.573779 2.420058 3.593955 10.422414 1.543450 13 C 4.635002 3.282230 4.147044 11.755471 1.526406 14 C 2.980254 5.376713 6.881273 10.009898 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503998 4.073998 4.243754 12.872230 2.558087 17 C 5.433459 3.601764 4.519703 12.109172 2.540344 18 C 1.375662 6.061311 7.812493 6.845121 4.388416 19 C 6.825727 4.960783 4.704360 14.155468 3.846243 20 C 6.768290 4.568898 4.955891 13.453467 3.829487 21 C 6.079090 2.197296 1.320752 12.471260 3.520472 22 C 2.309125 6.451316 7.900425 7.753214 4.739069 23 C 7.344575 5.142719 5.022149 14.393501 4.310438 24 C 2.447950 6.832040 8.743948 5.378830 5.503002 25 C 6.506028 1.320352 1.352012 12.062914 4.057659 26 C 3.733926 7.965320 9.784233 4.820108 6.772927 27 C 2.819334 6.733086 8.828028 4.820966 5.587058 28 C 4.864439 8.861792 10.769314 3.501763 7.875892 29 C 4.200723 7.768307 9.905332 3.502154 6.878360 30 C 5.055084 8.777201 10.828805 2.586319 7.925824 31 C 6.447671 9.929320 12.006403 1.159471 9.245207 32 H 3.318538 4.917751 5.905709 10.904194 2.133013 33 H 3.012059 2.714609 4.196468 9.453221 2.150165 34 H 3.972555 3.295220 3.911232 11.024333 2.194048 35 H 2.725794 5.315891 7.083620 9.203213 2.808861 36 H 4.012506 5.451396 6.766100 10.956117 2.750177 37 H 3.220051 6.383767 7.831211 10.051708 3.485350 38 H 3.786858 2.023476 4.124480 9.705933 1.926969 39 H 5.190630 3.551320 4.893899 11.390037 2.707253 40 H 7.567626 5.763466 5.185394 15.006617 4.704597 41 H 7.498336 5.176998 5.595953 13.842426 4.699245 42 H 6.382264 3.221592 2.148243 13.029408 3.914996 43 H 3.348409 7.280496 8.624431 7.723953 5.746922 44 H 7.236594 2.096538 2.144005 12.309927 4.891406 45 H 4.094352 8.308994 9.962452 5.620155 7.047049 46 H 2.437113 6.042921 8.196177 5.637911 4.827645 47 H 5.827901 9.779912 11.619000 3.482953 8.843867 48 H 4.827374 7.962420 10.164575 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396518 5.859855 4.258649 2.213768 19 C 4.437189 4.369026 2.443129 4.853584 5.815361 20 C 4.711232 4.804661 2.431639 4.632965 6.125347 21 C 4.792986 2.523421 3.431653 5.994498 5.375216 22 C 3.902108 4.471730 6.136366 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158040 6.496367 24 C 4.918914 5.538031 6.991661 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640095 8.275355 6.579043 4.716044 27 C 5.191282 5.842346 7.011910 5.292852 4.107537 28 C 7.333626 7.783414 9.376168 7.637262 5.959760 29 C 6.549448 7.112651 8.277419 6.556575 5.489251 30 C 7.510470 7.994355 9.381568 7.631565 6.287113 31 C 8.882116 9.323322 10.679009 8.929402 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623856 34 H 2.715527 1.085537 2.893331 4.193909 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735697 39 H 3.715923 3.897552 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943873 2.859311 3.756694 6.230363 5.514562 43 H 4.933716 5.328012 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211968 7.010663 45 H 6.334650 6.776645 8.535256 6.906679 4.843736 46 H 4.536222 5.281589 6.177562 4.507751 3.699362 47 H 8.271501 8.665076 10.352901 8.619757 6.853692 48 H 7.009062 7.573953 8.532533 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408838 4.183396 6.832181 4.136883 4.805308 22 C 6.630141 7.218195 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713645 1.466523 9.229006 9.082047 25 C 4.524883 4.138691 7.343686 5.119427 4.769645 26 C 9.089193 9.062416 2.503048 10.450091 10.429771 27 C 8.086091 7.495273 2.473957 9.374116 8.860140 28 C 10.280443 10.050632 3.768628 11.631395 11.428050 29 C 9.401578 8.657393 3.750135 10.671020 10.009273 30 C 10.425308 9.874088 4.258832 11.736601 11.242196 31 C 11.767859 11.088267 5.685660 13.063115 12.444243 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117596 4.453680 3.625856 5.440116 5.704314 34 H 2.948120 4.201324 4.645756 4.234730 5.203376 35 H 4.561422 3.783859 4.042499 5.577357 4.943076 36 H 3.386631 2.934394 5.317673 4.161624 3.785817 37 H 4.563281 4.567144 4.301567 5.516595 5.516056 38 H 3.950530 2.846106 4.892417 4.996619 4.154607 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350050 4.695222 7.061141 4.014581 5.210179 43 H 7.542375 8.249845 2.210084 8.887734 9.511552 44 H 5.392709 4.652202 8.082077 5.858649 5.164941 45 H 9.207320 9.450305 2.733278 10.574906 10.795523 46 H 7.330122 6.545234 2.659114 8.569874 7.894906 47 H 11.206164 11.074281 4.641329 12.567720 12.451904 48 H 9.742649 8.743319 4.614765 10.953832 10.057210 21 22 23 24 25 21 C 0.000000 22 C 6.791854 0.000000 23 C 4.761718 8.799866 0.000000 24 C 7.889524 2.532270 9.736539 0.000000 25 C 2.086653 7.655510 5.204226 8.115846 0.000000 26 C 8.910481 3.019375 11.032944 1.398951 9.210027 27 C 8.126296 3.764532 9.687882 1.398626 8.015487 28 C 9.991269 4.399001 12.128455 2.417414 10.087877 29 C 9.296282 4.943702 10.913590 2.418030 9.005917 30 C 10.170436 5.203059 12.078938 2.792512 9.998644 31 C 11.424613 6.606479 13.343502 4.219359 11.110403 32 H 4.767746 4.222083 4.827325 5.677455 5.908663 33 H 3.239188 3.779424 6.088762 4.654251 3.879716 34 H 2.642706 4.402564 5.188255 5.930568 4.126456 35 H 6.314922 4.844166 5.705690 4.822750 6.493039 36 H 5.973245 5.788577 4.299583 6.342463 6.424441 37 H 6.864148 4.693255 5.910816 5.330204 7.510001 38 H 3.744629 5.589152 5.043352 5.593859 3.222445 39 H 4.669759 7.182497 3.363348 7.317101 4.217481 40 H 4.587818 8.500851 2.156269 9.957271 5.816609 41 H 5.637107 9.353546 2.136792 9.739870 5.278683 42 H 1.077124 6.819332 4.894597 8.231703 3.143079 43 H 7.507774 1.076271 9.767091 2.938355 8.439192 44 H 3.127448 8.503149 5.729776 8.726142 1.077030 45 H 9.005050 2.721332 11.277826 2.156388 9.523255 46 H 7.544283 4.025674 8.785907 2.139168 7.330798 47 H 10.825787 5.057556 13.115264 3.397043 10.980298 48 H 9.665404 5.881906 11.063416 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700721 4.999865 6.808038 6.231136 7.041212 34 H 6.923240 6.443547 8.159227 7.755403 8.531040 35 H 6.172954 4.573602 7.098124 5.754563 6.922979 36 H 7.650971 6.267271 8.691237 7.496009 8.627378 37 H 6.514706 5.462698 7.588435 6.702699 7.674093 38 H 6.891065 5.291601 7.754832 6.369183 7.531037 39 H 8.694443 6.920956 9.574783 7.990968 9.265921 40 H 11.121566 10.208015 12.351335 11.532247 12.544070 41 H 11.112944 9.385130 12.036474 10.454499 11.740940 42 H 9.187504 8.623259 10.347470 9.848543 10.652781 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823178 8.485902 10.599495 9.368214 10.394105 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358957 3.320349 0.000000 34 H 9.900623 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241237 4.684682 0.000000 36 H 9.896334 2.503581 4.718173 4.514446 1.770872 37 H 8.971574 2.478920 4.893476 4.822192 1.768347 38 H 8.703063 4.021760 2.542106 3.481320 3.451792 39 H 10.411922 4.275017 4.487696 4.651914 3.447649 40 H 13.897055 4.515765 6.118435 4.701824 6.460994 41 H 12.878481 5.762693 6.552191 6.205032 5.489074 42 H 11.953116 4.685804 3.631677 2.541024 6.706767 43 H 6.615914 5.155744 4.595144 5.162660 5.902279 44 H 11.418303 6.842989 4.766718 5.174416 7.102115 45 H 4.570566 6.835337 5.862822 6.895549 6.658314 46 H 4.585395 5.543559 4.556061 5.982329 3.686151 47 H 2.667185 8.938089 7.672415 8.974682 8.124940 48 H 2.667297 8.013399 6.747029 8.315311 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791241 0.000000 39 H 3.055464 4.604983 2.384968 0.000000 40 H 4.984564 6.186022 5.968012 4.938624 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207909 6.989127 4.556783 5.337873 4.230121 43 H 6.830526 5.666494 6.564182 8.234038 9.338811 44 H 7.101548 8.264567 3.739656 4.574154 6.584471 45 H 7.985985 6.764675 7.383929 9.193942 11.159255 46 H 5.410246 4.809990 4.430562 5.916679 9.453744 47 H 9.686101 8.518087 8.764777 10.624364 13.251036 48 H 7.716469 7.080950 6.490649 7.973152 11.870867 41 42 43 44 45 41 H 0.000000 42 H 6.128120 0.000000 43 H 10.392407 7.465856 0.000000 44 H 5.474067 4.155701 9.290455 0.000000 45 H 11.551910 9.162506 2.247668 10.213691 0.000000 46 H 8.373039 8.100892 4.775002 7.773784 4.281633 47 H 13.082136 11.137087 4.691924 11.499593 2.448973 48 H 10.396473 10.303200 6.323592 9.414990 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652086666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253891731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3337 2939. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003430 -0.000002136 2 9 0.000000383 -0.000003453 -0.000000896 3 9 0.000000105 -0.000000152 -0.000000602 4 8 -0.000000090 0.000001394 0.000000747 5 7 -0.000000542 -0.000001808 0.000002818 6 7 0.000000200 0.000000140 -0.000001348 7 7 -0.000000750 0.000000246 0.000004442 8 7 -0.000000598 -0.000001698 0.000005501 9 7 -0.000000476 0.000005118 0.000000503 10 6 0.000000023 -0.000000336 -0.000000117 11 6 0.000000513 -0.000000463 -0.000001846 12 6 -0.000000215 -0.000001876 0.000001338 13 6 -0.000000069 -0.000000327 -0.000000226 14 6 0.000000702 0.000000982 -0.000003200 15 6 0.000000545 -0.000000993 -0.000001780 16 6 0.000000312 -0.000001917 -0.000000538 17 6 -0.000000134 0.000001338 0.000000132 18 6 0.000000344 -0.000000653 -0.000001442 19 6 0.000000279 -0.000001842 -0.000000709 20 6 -0.000000071 0.000001414 -0.000000021 21 6 -0.000000826 -0.000003336 0.000003689 22 6 0.000000563 -0.000002395 -0.000001643 23 6 0.000000139 -0.000000122 -0.000000620 24 6 0.000000275 0.000000595 -0.000000905 25 6 -0.000001622 -0.000001218 0.000004530 26 6 0.000000150 -0.000000107 -0.000001021 27 6 -0.000000021 0.000002427 -0.000000495 28 6 -0.000000016 0.000001011 -0.000000399 29 6 -0.000000352 0.000003583 -0.000000249 30 6 -0.000000184 0.000002950 -0.000000242 31 6 -0.000000022 0.000004127 0.000000109 32 1 0.000000666 -0.000001868 -0.000002425 33 1 -0.000000320 -0.000001632 0.000001687 34 1 0.000000012 -0.000003284 0.000000812 35 1 0.000000483 0.000002227 -0.000002638 36 1 0.000000693 0.000001334 -0.000003253 37 1 0.000001003 0.000000730 -0.000004514 38 1 -0.000000507 0.000001360 0.000001949 39 1 -0.000000304 0.000002560 0.000000471 40 1 0.000000399 -0.000003105 -0.000001067 41 1 -0.000000197 0.000002699 0.000000195 42 1 -0.000000474 -0.000004348 0.000003135 43 1 0.000000603 -0.000003381 -0.000001659 44 1 -0.000001482 0.000000422 0.000006308 45 1 0.000000415 -0.000001489 -0.000001371 46 1 -0.000000040 0.000002960 -0.000000511 47 1 0.000000172 0.000000555 -0.000000648 48 1 -0.000000319 0.000005060 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000079 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -5.00D-12 DEPred=-1.28D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.46532576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13000 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00001 -0.00001 -0.80931 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 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0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.885255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568485 2.601284 2 9 0 -3.556831 -0.948624 1.732524 3 9 0 -6.924180 -0.956216 -1.508418 4 8 0 -0.782463 0.317853 -1.213074 5 7 0 -2.185496 1.986125 0.811766 6 7 0 1.563806 -1.043268 0.235922 7 7 0 -1.977156 2.728105 -0.296808 8 7 0 -3.799947 3.456487 0.806342 9 7 0 8.661244 0.770511 -1.745163 10 6 0 -1.503146 -0.183685 -0.114888 11 6 0 -0.863794 -1.545517 0.272724 12 6 0 -1.377427 0.813506 1.056455 13 6 0 -2.968401 -0.395096 -0.486711 14 6 0 -0.773891 -2.473148 -0.935648 15 6 0 0.492086 -1.363928 0.888193 16 6 0 -3.929420 -0.769884 0.444911 17 6 0 -3.407410 -0.218022 -1.795944 18 6 0 2.656639 -0.934467 1.064368 19 6 0 -5.260755 -0.964990 0.137156 20 6 0 -4.734544 -0.403545 -2.158098 21 6 0 -3.281026 2.423683 1.445421 22 6 0 2.397075 -1.182616 2.384945 23 6 0 -5.637970 -0.774172 -1.179988 24 6 0 3.953435 -0.572928 0.482733 25 6 0 -2.970358 3.596937 -0.251955 26 6 0 5.120788 -0.537358 1.252853 27 6 0 4.031237 -0.254676 -0.876979 28 6 0 6.331889 -0.191494 0.686093 29 6 0 5.237736 0.091847 -1.455183 30 6 0 6.396806 0.125717 -0.674831 31 6 0 7.646038 0.481621 -1.265295 32 1 0 -1.518442 -1.986337 1.025268 33 1 0 -0.334399 1.113608 1.139812 34 1 0 -1.701155 0.378211 1.996726 35 1 0 -0.098828 -2.050062 -1.675096 36 1 0 -1.754770 -2.608263 -1.388295 37 1 0 -0.394656 -3.447293 -0.632366 38 1 0 -1.022493 1.255005 -1.303311 39 1 0 -2.679161 0.066368 -2.540518 40 1 0 -5.972093 -1.251191 0.896142 41 1 0 -5.068081 -0.265304 -3.175522 42 1 0 -3.649141 1.970937 2.350799 43 1 0 3.071646 -1.160861 3.223300 44 1 0 -3.091748 4.355833 -1.006498 45 1 0 5.088249 -0.786860 2.303843 46 1 0 3.129401 -0.282565 -1.469880 47 1 0 7.228744 -0.167732 1.287759 48 1 0 5.289346 0.337049 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521014 4.240003 6.279424 0.000000 5 N 4.941982 3.367656 6.041171 2.975166 0.000000 6 N 2.557707 5.335700 8.665807 3.075259 4.854492 7 N 5.853859 4.486858 6.286117 2.841857 1.350139 8 N 7.008938 4.507984 5.881402 4.799404 2.183677 9 N 9.329282 12.819169 15.682573 9.469511 11.210147 10 C 3.787835 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120857 6.344133 2.384608 3.809194 12 C 3.544495 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411270 2.822976 14 C 3.954007 4.145850 6.360441 2.804768 4.993116 15 C 1.743645 4.156814 7.804548 2.977950 4.289306 16 C 5.209061 1.352301 3.580336 3.719600 3.281987 17 C 6.196668 3.606410 3.604895 2.741760 3.626498 18 C 2.533757 6.249308 9.920272 4.310739 5.660384 19 C 6.519250 2.334272 2.339866 4.850145 4.315252 20 C 7.350510 4.101349 2.349901 4.127036 4.585658 21 C 5.786123 3.395726 5.781130 4.212474 1.339089 22 C 1.710648 5.994114 10.104223 5.030568 5.789281 23 C 7.460989 3.583895 1.339904 4.976903 4.848288 24 C 3.971890 7.622809 11.064994 5.108618 6.659091 25 C 6.973062 4.994420 6.159757 4.057465 2.083801 26 C 4.693865 8.700591 12.364518 6.454499 7.742371 27 C 4.962488 8.054182 10.996001 4.859265 6.820618 28 C 6.064790 9.972715 13.458233 7.381075 8.792251 29 C 6.276922 9.412144 12.207107 6.029303 7.989476 30 C 6.749111 10.296818 13.390822 7.201981 8.906571 31 C 8.172086 11.684896 14.643010 8.430254 10.160551 32 H 2.789240 2.394178 6.058277 3.295623 4.033733 33 H 3.239413 3.871456 7.397466 2.523898 2.072549 34 H 3.183852 2.296481 6.430141 3.339229 2.055263 35 H 4.385287 4.978234 6.914456 2.507557 5.179717 36 H 4.821288 3.967536 5.428304 3.088404 5.112162 37 H 3.909521 4.672836 7.043267 3.829352 5.900395 38 H 5.132313 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328694 3.894481 40 H 6.937029 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749505 5.410795 42 H 5.647597 2.985736 5.847021 4.863303 2.123937 43 H 2.442975 6.797365 11.061084 6.059882 6.584570 44 H 7.926621 5.987972 6.569424 4.656259 3.121360 45 H 4.423410 8.665448 12.603986 6.932125 7.926103 46 H 4.890314 7.443435 10.076199 3.965997 6.212970 47 H 6.762497 10.822950 14.448030 8.406510 9.669209 48 H 7.097245 9.893111 12.322260 6.207988 8.342714 6 7 8 9 10 6 N 0.000000 7 N 5.200526 0.000000 8 N 7.024459 2.251676 0.000000 9 N 7.588684 10.913546 13.000229 0.000000 10 C 3.204394 2.955724 4.401683 10.338429 0.000000 11 C 2.479284 4.452840 5.824585 10.008107 1.553576 12 C 3.573756 2.420059 3.593955 10.422372 1.543451 13 C 4.635000 3.282227 4.147065 11.755466 1.526407 14 C 2.980262 5.376709 6.881288 10.009916 2.539114 15 C 1.294938 4.924035 6.454816 8.844520 2.525885 16 C 5.503993 4.073992 4.243773 12.872221 2.558087 17 C 5.433461 3.601764 4.519734 12.109179 2.540345 18 C 1.375662 6.061295 7.812462 6.845122 4.388409 19 C 6.825725 4.960776 4.704384 14.155464 3.846244 20 C 6.768293 4.568897 4.955928 13.453478 3.829488 21 C 6.079065 2.197296 1.320752 12.471192 3.520482 22 C 2.309125 6.451313 7.900402 7.753213 4.739067 23 C 7.344576 5.142714 5.022182 14.393506 4.310439 24 C 2.447950 6.832014 8.743903 5.378830 5.502993 25 C 6.506010 1.320352 1.352012 12.062857 4.057660 26 C 3.733927 7.965269 9.784155 4.820109 6.772909 27 C 2.819334 6.733081 8.828010 4.820966 5.587058 28 C 4.864441 8.861737 10.769231 3.501765 7.875874 29 C 4.200724 7.768292 9.905302 3.502154 6.878357 30 C 5.055085 8.777162 10.828744 2.586320 7.925813 31 C 6.447673 9.929277 12.006336 1.159471 9.245195 32 H 3.318539 4.917750 5.905720 10.904197 2.133013 33 H 3.012028 2.714614 4.196464 9.453169 2.150165 34 H 3.972531 3.295220 3.911231 11.024289 2.194048 35 H 2.725798 5.315888 7.083636 9.203229 2.808864 36 H 4.012511 5.451388 6.766120 10.956132 2.750175 37 H 3.220067 6.383764 7.831224 10.051742 3.485350 38 H 3.786851 2.023475 4.124488 9.705913 1.926968 39 H 5.190634 3.551323 4.893930 11.390048 2.707253 40 H 7.567622 5.763458 5.185414 15.006610 4.704598 41 H 7.498340 5.176998 5.595993 13.842443 4.699246 42 H 6.382237 3.221592 2.148243 13.029333 3.915010 43 H 3.348409 7.280496 8.624406 7.723952 5.746920 44 H 7.236579 2.096538 2.144005 12.309873 4.891406 45 H 4.094355 8.308930 9.962356 5.620155 7.047025 46 H 2.437112 6.042943 8.196192 5.637911 4.827657 47 H 5.827903 9.779843 11.618897 3.482955 8.843844 48 H 4.827375 7.962420 10.164563 3.483763 7.219899 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524535 0.000000 14 C 1.526023 3.890350 3.055441 0.000000 15 C 1.500062 2.874823 3.847592 2.481826 0.000000 16 C 3.166910 3.064927 1.389944 3.842449 4.483202 17 C 3.537176 3.649803 1.392184 3.572272 4.870704 18 C 3.659717 4.396494 5.859850 4.258655 2.213767 19 C 4.437191 4.369027 2.443129 4.853597 5.815358 20 C 4.711232 4.804664 2.431639 4.632970 6.125347 21 C 4.792993 2.523421 3.431674 5.994512 5.375209 22 C 3.902107 4.471717 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158051 6.496366 24 C 4.918915 5.538000 6.991656 5.288691 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156187 26 C 6.147540 6.640045 8.275342 6.579062 4.716045 27 C 5.191283 5.842331 7.011915 5.292855 4.107538 28 C 7.333628 7.783363 9.376156 7.637283 5.959760 29 C 6.549450 7.112629 8.277423 6.556582 5.489252 30 C 7.510472 7.994317 9.381564 7.631581 6.287114 31 C 8.882119 9.323283 10.679005 8.929420 7.695622 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846584 1.088539 3.443795 4.167194 2.623847 34 H 2.715526 1.085537 2.893332 4.193910 3.012341 35 H 2.152612 4.158870 3.519320 1.086965 2.718530 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727420 38 H 3.217452 2.426807 2.678847 3.754478 3.735699 39 H 3.715920 3.897556 2.124791 3.557359 4.884528 40 H 5.154610 5.039805 3.415750 5.645347 6.465167 41 H 5.586178 5.717901 3.413973 5.322752 6.973967 42 H 4.943885 2.859311 3.756724 6.230384 5.514554 43 H 4.933715 5.328001 7.129708 5.814388 3.485412 44 H 6.436312 4.443282 4.780870 7.211967 7.010662 45 H 6.334652 6.776586 8.535237 6.906704 4.843737 46 H 4.536223 5.281595 6.177578 4.507743 3.699363 47 H 8.271503 8.665017 10.352884 8.619783 6.853693 48 H 7.009064 7.573942 8.532543 6.864862 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742950 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408858 4.183423 6.832148 4.136907 4.805339 22 C 6.630129 7.218194 1.368531 7.983877 8.491536 23 C 2.357851 2.379937 8.594381 1.383318 1.382115 24 C 7.885405 7.713648 1.466523 9.229000 9.082051 25 C 4.524881 4.138699 7.343666 5.119424 4.769652 26 C 9.089175 9.062412 2.503048 10.450076 10.429768 27 C 8.086093 7.495287 2.473957 9.374121 8.860155 28 C 10.280426 10.050630 3.768628 11.631381 11.428050 29 C 9.401579 8.657407 3.750136 10.671025 10.009289 30 C 10.425299 9.874093 4.258832 11.736597 11.242204 31 C 11.767850 11.088274 5.685661 13.063111 12.444253 32 H 2.762134 3.828104 4.305725 3.979548 4.793992 33 H 4.117597 4.453684 3.625826 5.440117 5.704317 34 H 2.948120 4.201327 4.645728 4.234731 5.203379 35 H 4.561437 3.783872 4.042501 5.577376 4.943093 36 H 3.386648 2.934391 5.317677 4.161644 3.785820 37 H 4.563288 4.567142 4.301582 5.516603 5.516057 38 H 3.950529 2.846107 4.892414 4.996617 4.154608 39 H 3.342941 1.079637 6.516720 3.859827 2.142817 40 H 2.146574 3.859062 8.636182 1.078876 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350084 4.695258 7.061101 4.014621 5.210221 43 H 7.542362 8.249844 2.210084 8.887720 9.511550 44 H 5.392704 4.652206 8.082061 5.858643 5.164943 45 H 9.207294 9.450294 2.733279 10.574883 10.795513 46 H 7.330133 6.545257 2.659115 8.569889 7.894929 47 H 11.206141 11.074274 4.641328 12.567701 12.451900 48 H 9.742656 8.743339 4.614766 10.953843 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791828 0.000000 23 C 4.761747 8.799860 0.000000 24 C 7.889478 2.532270 9.736539 0.000000 25 C 2.086654 7.655502 5.204228 8.115814 0.000000 26 C 8.910405 3.019371 11.032936 1.398951 9.209967 27 C 8.126275 3.764534 9.687893 1.398626 8.015480 28 C 9.991189 4.398998 12.128450 2.417414 10.087812 29 C 9.296250 4.943703 10.913602 2.418030 9.005899 30 C 10.170376 5.203058 12.078942 2.792512 9.998598 31 C 11.424549 6.606478 13.343507 4.219360 11.110352 32 H 4.767757 4.222081 4.827319 5.677456 5.908664 33 H 3.239182 3.779412 6.088764 4.654211 3.879719 34 H 2.642704 4.402543 5.188257 5.930533 4.126456 35 H 6.314935 4.844164 5.705709 4.822757 6.493043 36 H 5.973265 5.788578 4.299596 6.342471 6.424440 37 H 6.864160 4.693260 5.910821 5.330227 7.510001 38 H 3.744636 5.589157 5.043352 5.593849 3.222447 39 H 4.669785 7.182501 3.363347 7.317108 4.217492 40 H 4.587838 8.500836 2.156269 9.957262 5.816604 41 H 5.637140 9.353546 2.136792 9.739878 5.278692 42 H 1.077124 6.819296 4.894641 8.231651 3.143080 43 H 7.507746 1.076271 9.767082 2.938355 8.439186 44 H 3.127449 8.503145 5.729773 8.726115 1.077030 45 H 9.004956 2.721327 11.277811 2.156389 9.523178 46 H 7.544292 4.025677 8.785927 2.139168 7.330821 47 H 10.825690 5.057552 13.115254 3.397043 10.980216 48 H 9.665389 5.881907 11.063435 3.397907 9.161370 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491157 8.366736 33 H 5.700661 4.999843 6.807977 6.231106 7.041164 34 H 6.923187 6.443528 8.159174 7.755378 8.530999 35 H 6.172969 4.573603 7.098141 5.754568 6.922992 36 H 7.650988 6.267272 8.691255 7.496013 8.627391 37 H 6.514745 5.462708 7.588476 6.702714 7.674123 38 H 6.891041 5.291606 7.754807 6.369182 7.531022 39 H 8.694444 6.920974 9.574786 7.990986 9.265932 40 H 11.121547 10.208018 12.351318 11.532248 12.544063 41 H 11.112946 9.385149 12.036479 10.454520 11.740954 42 H 9.187420 8.623231 10.347382 9.848506 10.652715 43 H 2.910395 4.307468 4.243380 5.305603 5.282745 44 H 9.823122 8.485899 10.599433 9.368201 10.394063 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358907 3.320352 0.000000 34 H 9.900581 2.562850 1.772888 0.000000 35 H 8.158451 3.051447 4.241226 4.684680 0.000000 36 H 9.896349 2.503584 4.718168 4.514451 1.770872 37 H 8.971607 2.478919 4.893471 4.822193 1.768348 38 H 8.703046 4.021759 2.542108 3.481320 3.451789 39 H 10.411934 4.275009 4.487700 4.651916 3.447658 40 H 13.897049 4.515764 6.118435 4.701824 6.461014 41 H 12.878498 5.762685 6.552195 6.205035 5.489090 42 H 11.953045 4.685822 3.631669 2.541022 6.706786 43 H 6.615912 5.155741 4.595136 5.162641 5.902277 44 H 11.418255 6.842988 4.766722 5.174416 7.102118 45 H 4.570566 6.835340 5.862752 6.895486 6.658333 46 H 4.585395 5.543560 4.556062 5.982329 3.686139 47 H 2.667186 8.938093 7.672344 8.974619 8.124961 48 H 2.667297 8.013400 6.747010 8.315296 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932976 4.791237 0.000000 39 H 3.055449 4.604977 2.384972 0.000000 40 H 4.984588 6.186033 5.968010 4.938623 0.000000 41 H 4.434148 6.199484 4.709915 2.494028 4.285751 42 H 6.207942 6.989145 4.556792 5.337905 4.230158 43 H 6.830526 5.666497 6.564190 8.234044 9.338793 44 H 7.101543 8.264566 3.739658 4.574162 6.584463 45 H 7.986007 6.764723 7.383898 9.193938 11.159230 46 H 5.410237 4.809980 4.430587 5.916706 9.453756 47 H 9.686124 8.518136 8.764745 10.624363 13.251014 48 H 7.716469 7.080957 6.490658 7.973177 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128163 0.000000 43 H 10.392407 7.465815 0.000000 44 H 5.474073 4.155702 9.290453 0.000000 45 H 11.551905 9.162404 2.247658 10.213618 0.000000 46 H 8.373066 8.100895 4.775006 7.773812 4.281633 47 H 13.082138 11.136981 4.691917 11.499514 2.448972 48 H 10.396502 10.303179 6.323593 9.414995 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654790361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256595638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2396 753. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003111 -0.000001915 2 9 0.000000426 -0.000003499 -0.000000868 3 9 0.000000191 -0.000000127 -0.000000643 4 8 -0.000000399 0.000001434 0.000000476 5 7 -0.000000689 -0.000001708 0.000003250 6 7 0.000000449 0.000000193 -0.000001457 7 7 -0.000001228 -0.000000974 0.000003386 8 7 -0.000001815 -0.000003176 0.000004644 9 7 -0.000000381 0.000005028 0.000000513 10 6 -0.000000076 -0.000000284 0.000000186 11 6 0.000000465 -0.000000950 -0.000001955 12 6 -0.000000195 -0.000001869 0.000001356 13 6 0.000000203 -0.000000229 -0.000000052 14 6 0.000000630 0.000001088 -0.000003085 15 6 0.000000385 -0.000001139 -0.000001752 16 6 0.000000184 -0.000001739 -0.000000710 17 6 -0.000000046 0.000001380 0.000000105 18 6 0.000000372 -0.000000536 -0.000001214 19 6 0.000000295 -0.000001856 -0.000000816 20 6 -0.000000079 0.000001457 -0.000000078 21 6 -0.000000380 -0.000002553 0.000003669 22 6 0.000000493 -0.000002599 -0.000001681 23 6 0.000000109 -0.000000266 -0.000000202 24 6 0.000000066 0.000000585 -0.000001028 25 6 -0.000000406 0.000000327 0.000006192 26 6 0.000000318 -0.000000062 -0.000000968 27 6 -0.000000035 0.000002469 -0.000000537 28 6 0.000000214 0.000001110 -0.000000832 29 6 -0.000000011 0.000003655 -0.000000090 30 6 -0.000000128 0.000002859 -0.000000117 31 6 -0.000000421 0.000004189 0.000000168 32 1 0.000000689 -0.000001871 -0.000002462 33 1 -0.000000256 -0.000001687 0.000001638 34 1 0.000000014 -0.000003187 0.000000741 35 1 0.000000478 0.000002243 -0.000002631 36 1 0.000000665 0.000001311 -0.000003271 37 1 0.000001008 0.000000721 -0.000004497 38 1 -0.000000551 0.000001543 0.000001861 39 1 -0.000000182 0.000002641 0.000000380 40 1 0.000000489 -0.000003090 -0.000001124 41 1 -0.000000213 0.000002707 0.000000145 42 1 -0.000000449 -0.000004309 0.000003020 43 1 0.000000567 -0.000003451 -0.000001716 44 1 -0.000001507 0.000000356 0.000006245 45 1 0.000000385 -0.000001565 -0.000001292 46 1 -0.000000079 0.000002984 -0.000000479 47 1 0.000000081 0.000000504 -0.000000695 48 1 -0.000000338 0.000005052 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000717 RMS 0.000000106 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= 1.73D-11 DEPred=-2.89D-11 R=-5.99D-01 Trust test=-5.99D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.74109248D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.66149. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 -0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.168604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568442 2.601300 2 9 0 -3.556839 -0.948633 1.732520 3 9 0 -6.924166 -0.956234 -1.508446 4 8 0 -0.782459 0.317868 -1.213057 5 7 0 -2.185518 1.986128 0.811775 6 7 0 1.563811 -1.043263 0.235930 7 7 0 -1.977168 2.728114 -0.296793 8 7 0 -3.799987 3.456470 0.806328 9 7 0 8.661251 0.770468 -1.745189 10 6 0 -1.503146 -0.183676 -0.114876 11 6 0 -0.863789 -1.545505 0.272739 12 6 0 -1.377442 0.813514 1.056469 13 6 0 -2.968397 -0.395094 -0.486709 14 6 0 -0.773884 -2.473138 -0.935632 15 6 0 0.492091 -1.363910 0.888206 16 6 0 -3.929420 -0.769892 0.444904 17 6 0 -3.407399 -0.218017 -1.795945 18 6 0 2.656646 -0.934454 1.064374 19 6 0 -5.260752 -0.965005 0.137139 20 6 0 -4.734529 -0.403546 -2.158108 21 6 0 -3.281063 2.423671 1.445412 22 6 0 2.397082 -1.182583 2.384955 23 6 0 -5.637960 -0.774183 -1.180006 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970378 3.596938 -0.251951 26 6 0 5.120804 -0.537393 1.252840 27 6 0 4.031235 -0.254651 -0.876975 28 6 0 6.331904 -0.191540 0.686073 29 6 0 5.237733 0.091861 -1.455186 30 6 0 6.396813 0.125696 -0.674845 31 6 0 7.646045 0.481589 -1.265316 32 1 0 -1.518436 -1.986326 1.025284 33 1 0 -0.334417 1.113624 1.139833 34 1 0 -1.701174 0.378217 1.996737 35 1 0 -0.098828 -2.050048 -1.675083 36 1 0 -1.754764 -2.608263 -1.388274 37 1 0 -0.394640 -3.447279 -0.632349 38 1 0 -1.022492 1.255020 -1.303292 39 1 0 -2.679146 0.066380 -2.540513 40 1 0 -5.972094 -1.251213 0.896119 41 1 0 -5.068061 -0.265303 -3.175535 42 1 0 -3.649190 1.970915 2.350781 43 1 0 3.071653 -1.160816 3.223309 44 1 0 -3.091763 4.355836 -1.006493 45 1 0 5.088272 -0.786917 2.303824 46 1 0 3.129392 -0.282514 -1.469867 47 1 0 7.228767 -0.167806 1.287730 48 1 0 5.289336 0.337081 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941972 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075260 4.854511 7 N 5.853843 4.486864 6.286121 2.841858 1.350139 8 N 7.008932 4.507980 5.881380 4.799397 2.183677 9 N 9.329282 12.819185 15.682563 9.469513 11.210187 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544485 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145840 6.360431 2.804773 4.993115 15 C 1.743645 4.156820 7.804550 2.977945 4.289310 16 C 5.209068 1.352301 3.580336 3.719599 3.281986 17 C 6.196667 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249322 9.920274 4.310736 5.660403 19 C 6.519259 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585652 21 C 5.786119 3.395720 5.781110 4.212468 1.339089 22 C 1.710648 5.994129 10.104230 5.030558 5.789287 23 C 7.460996 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622824 11.064992 5.108617 6.659118 25 C 6.973048 4.994424 6.159756 4.057463 2.083800 26 C 4.693866 8.700615 12.364522 6.454504 7.742418 27 C 4.962487 8.054188 10.995989 4.859257 6.820629 28 C 6.064791 9.972738 13.458234 7.381081 8.792299 29 C 6.276921 9.412152 12.207094 6.029297 7.989494 30 C 6.749111 10.296834 13.390815 7.201982 8.906607 31 C 8.172086 11.684912 14.643001 8.430256 10.160589 32 H 2.789244 2.394176 6.058283 3.295624 4.033730 33 H 3.239396 3.871458 7.397464 2.523897 2.072549 34 H 3.183848 2.296483 6.430141 3.339230 2.055263 35 H 4.385295 4.978224 6.914436 2.507557 5.179715 36 H 4.821293 3.967518 5.428292 3.088417 5.112162 37 H 3.909531 4.672830 7.043264 3.829354 5.900394 38 H 5.132296 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894475 40 H 6.937041 2.573825 2.602957 5.817469 4.982534 41 H 8.298028 5.180707 2.588764 4.749504 5.410788 42 H 5.647600 2.985722 5.846991 4.863296 2.123937 43 H 2.442976 6.797381 11.061092 6.059870 6.584573 44 H 7.926606 5.987978 6.569426 4.656258 3.121360 45 H 4.423412 8.665477 12.603997 6.932134 7.926160 46 H 4.890311 7.443432 10.076180 3.965979 6.212962 47 H 6.762499 10.822977 14.448036 8.406519 9.669267 48 H 7.097244 9.893113 12.322240 6.207979 8.342722 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913578 13.000281 0.000000 10 C 3.204401 2.955726 4.401677 10.338438 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573777 2.420059 3.593955 10.422404 1.543450 13 C 4.635002 3.282230 4.147051 11.755468 1.526407 14 C 2.980255 5.376713 6.881278 10.009902 2.539114 15 C 1.294938 4.924035 6.454820 8.844519 2.525885 16 C 5.503998 4.073997 4.243762 12.872227 2.558087 17 C 5.433459 3.601765 4.519713 12.109170 2.540345 18 C 1.375662 6.061305 7.812484 6.845121 4.388413 19 C 6.825728 4.960782 4.704369 14.155466 3.846244 20 C 6.768290 4.568899 4.955903 13.453466 3.829488 21 C 6.079086 2.197296 1.320752 12.471243 3.520475 22 C 2.309125 6.451309 7.900414 7.753214 4.739066 23 C 7.344575 5.142718 5.022160 14.393499 4.310439 24 C 2.447950 6.832032 8.743936 5.378830 5.502999 25 C 6.506025 1.320352 1.352012 12.062897 4.057659 26 C 3.733926 7.965306 9.784213 4.820109 6.772922 27 C 2.819334 6.733083 8.828022 4.820966 5.587057 28 C 4.864440 8.861777 10.769292 3.501764 7.875887 29 C 4.200724 7.768301 9.905323 3.502154 6.878358 30 C 5.055084 8.777189 10.828788 2.586319 7.925820 31 C 6.447672 9.929307 12.006385 1.159471 9.245204 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012055 2.714609 4.196466 9.453209 2.150165 34 H 3.972553 3.295220 3.911232 11.024325 2.194048 35 H 2.725795 5.315889 7.083623 9.203218 2.808861 36 H 4.012506 5.451396 6.766107 10.956121 2.750178 37 H 3.220052 6.383767 7.831215 10.051714 3.485351 38 H 3.786855 2.023476 4.124483 9.705923 1.926969 39 H 5.190629 3.551321 4.893909 11.390035 2.707253 40 H 7.567626 5.763464 5.185402 15.006615 4.704598 41 H 7.498336 5.176999 5.595966 13.842425 4.699245 42 H 6.382260 3.221592 2.148243 13.029390 3.915001 43 H 3.348409 7.280487 8.624417 7.723952 5.746918 44 H 7.236591 2.096538 2.144005 12.309910 4.891406 45 H 4.094353 8.308977 9.962428 5.620155 7.047042 46 H 2.437114 6.042925 8.196180 5.637911 4.827647 47 H 5.827901 9.779893 11.618973 3.482954 8.843861 48 H 4.827375 7.962418 10.164570 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659717 4.396513 5.859853 4.258650 2.213768 19 C 4.437190 4.369027 2.443129 4.853586 5.815361 20 C 4.711233 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431660 5.994502 5.375215 22 C 3.902108 4.471723 6.136363 4.769366 2.429430 23 C 5.049565 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538024 6.991658 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640083 8.275352 6.579047 4.716044 27 C 5.191282 5.842343 7.011910 5.292853 4.107537 28 C 7.333626 7.783402 9.376164 7.637267 5.959760 29 C 6.549448 7.112647 8.277418 6.556577 5.489251 30 C 7.510471 7.994347 9.381565 7.631569 6.287114 31 C 8.882117 9.323314 10.679006 8.929407 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012351 35 H 2.152612 4.158872 3.519308 1.086965 2.718533 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727417 38 H 3.217452 2.426806 2.678849 3.754483 3.735695 39 H 3.715923 3.897554 2.124791 3.557362 4.884525 40 H 5.154608 5.039805 3.415750 5.645334 6.465172 41 H 5.586180 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756704 6.230369 5.514562 43 H 4.933716 5.328004 7.129710 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334650 6.776631 8.535251 6.906684 4.843736 46 H 4.536223 5.281591 6.177564 4.507749 3.699362 47 H 8.271501 8.665063 10.352896 8.619763 6.853692 48 H 7.009063 7.573951 8.532534 6.864860 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742948 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408845 4.183404 6.832173 4.136891 4.805318 22 C 6.630138 7.218193 1.368531 7.983886 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713644 1.466523 9.229005 9.082046 25 C 4.524883 4.138693 7.343679 5.119426 4.769647 26 C 9.089189 9.062413 2.503048 10.450088 10.429768 27 C 8.086091 7.495273 2.473957 9.374117 8.860140 28 C 10.280440 10.050629 3.768628 11.631392 11.428047 29 C 9.401578 8.657393 3.750135 10.671020 10.009273 30 C 10.425306 9.874086 4.258832 11.736600 11.242194 31 C 11.767857 11.088266 5.685660 13.063113 12.444242 32 H 2.762137 3.828111 4.305725 3.979552 4.794000 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645751 4.234731 5.203377 35 H 4.561423 3.783858 4.042500 5.577359 4.943076 36 H 3.386633 2.934395 5.317674 4.161627 3.785818 37 H 4.563283 4.567144 4.301569 5.516598 5.516057 38 H 3.950530 2.846107 4.892412 4.996619 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350062 4.695234 7.061132 4.014594 5.210193 43 H 7.542372 8.249842 2.210084 8.887731 9.511550 44 H 5.392709 4.652203 8.082070 5.858648 5.164941 45 H 9.207315 9.450300 2.733278 10.574902 10.795519 46 H 7.330124 6.545236 2.659114 8.569877 7.894908 47 H 11.206159 11.074277 4.641329 12.567716 12.451901 48 H 9.742649 8.743320 4.614765 10.953833 10.057211 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889513 2.532270 9.736538 0.000000 25 C 2.086654 7.655502 5.204227 8.115836 0.000000 26 C 8.910463 3.019374 11.032941 1.398951 9.210011 27 C 8.126291 3.764532 9.687882 1.398626 8.015483 28 C 9.991250 4.399000 12.128453 2.417414 10.087859 29 C 9.296274 4.943702 10.913590 2.418030 9.005910 30 C 10.170421 5.203059 12.078937 2.792512 9.998630 31 C 11.424597 6.606479 13.343501 4.219359 11.110388 32 H 4.767750 4.222083 4.827325 5.677456 5.908663 33 H 3.239186 3.779415 6.088763 4.654242 3.879716 34 H 2.642706 4.402557 5.188256 5.930562 4.126456 35 H 6.314925 4.844168 5.705691 4.822752 6.493038 36 H 5.973251 5.788579 4.299585 6.342465 6.424443 37 H 6.864152 4.693259 5.910818 5.330208 7.510001 38 H 3.744632 5.589146 5.043353 5.593852 3.222446 39 H 4.669767 7.182495 3.363347 7.317099 4.217484 40 H 4.587825 8.500849 2.156269 9.957269 5.816608 41 H 5.637117 9.353544 2.136792 9.739869 5.278685 42 H 1.077124 6.819320 4.894612 8.231692 3.143079 43 H 7.507760 1.076271 9.767088 2.938355 8.439182 44 H 3.127449 8.503141 5.729775 8.726133 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523235 46 H 7.544284 4.025674 8.785910 2.139168 7.330802 47 H 10.825763 5.057555 13.115261 3.397043 10.980276 48 H 9.665400 5.881906 11.063417 3.397907 9.161368 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060035 7.491156 8.366734 33 H 5.700707 4.999861 6.808024 6.231130 7.041201 34 H 6.923229 6.443544 8.159216 7.755399 8.531032 35 H 6.172958 4.573603 7.098129 5.754565 6.922983 36 H 7.650975 6.267272 8.691241 7.496010 8.627382 37 H 6.514713 5.462699 7.588443 6.702701 7.674098 38 H 6.891054 5.291598 7.754821 6.369178 7.531029 39 H 8.694440 6.920956 9.574780 7.990968 9.265919 40 H 11.121563 10.208016 12.351332 11.532247 12.544069 41 H 11.112942 9.385130 12.036472 10.454499 11.740939 42 H 9.187484 8.623253 10.347449 9.848535 10.652766 43 H 2.910399 4.307466 4.243383 5.305602 5.282746 44 H 9.823162 8.485898 10.599477 9.368208 10.394091 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358946 3.320348 0.000000 34 H 9.900615 2.562846 1.772888 0.000000 35 H 8.158441 3.051447 4.241235 4.684682 0.000000 36 H 9.896338 2.503581 4.718173 4.514447 1.770872 37 H 8.971580 2.478921 4.893474 4.822193 1.768347 38 H 8.703055 4.021760 2.542105 3.481320 3.451790 39 H 10.411920 4.275016 4.487697 4.651915 3.447648 40 H 13.897054 4.515766 6.118435 4.701825 6.460996 41 H 12.878480 5.762693 6.552192 6.205033 5.489074 42 H 11.953099 4.685810 3.631675 2.541024 6.706772 43 H 6.615913 5.155744 4.595135 5.162652 5.902282 44 H 11.418288 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835337 5.862805 6.895536 6.658319 46 H 4.585395 5.543560 4.556063 5.982330 3.686149 47 H 2.667186 8.938090 7.672398 8.974669 8.124946 48 H 2.667297 8.013400 6.747026 8.315309 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791240 0.000000 39 H 3.055463 4.604982 2.384970 0.000000 40 H 4.984567 6.186026 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709915 2.494029 4.285751 42 H 6.207919 6.989134 4.556786 5.337883 4.230134 43 H 6.830528 5.666498 6.564175 8.234036 9.338808 44 H 7.101549 8.264566 3.739657 4.574156 6.584469 45 H 7.985990 6.764685 7.383917 9.193938 11.159251 46 H 5.410244 4.809986 4.430564 5.916682 9.453746 47 H 9.686107 8.518097 8.764765 10.624360 13.251033 48 H 7.716470 7.080951 6.490647 7.973153 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392405 7.465841 0.000000 44 H 5.474068 4.155702 9.290445 0.000000 45 H 11.551906 9.162482 2.247666 10.213671 0.000000 46 H 8.373041 8.100893 4.775002 7.773788 4.281633 47 H 13.082133 11.137062 4.691922 11.499571 2.448973 48 H 10.396475 10.303196 6.323591 9.414988 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653237341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255042458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.66D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003285 -0.000002069 2 9 0.000000407 -0.000003476 -0.000000885 3 9 0.000000149 -0.000000143 -0.000000608 4 8 -0.000000250 0.000001400 0.000000593 5 7 -0.000000622 -0.000001822 0.000003009 6 7 0.000000345 0.000000245 -0.000001429 7 7 -0.000000941 -0.000000319 0.000003924 8 7 -0.000001114 -0.000002362 0.000005044 9 7 -0.000000403 0.000005091 0.000000489 10 6 0.000000045 -0.000000329 0.000000009 11 6 0.000000468 -0.000000649 -0.000001904 12 6 -0.000000198 -0.000001832 0.000001354 13 6 0.000000068 -0.000000263 -0.000000169 14 6 0.000000673 0.000001007 -0.000003145 15 6 0.000000452 -0.000001078 -0.000001707 16 6 0.000000223 -0.000001835 -0.000000563 17 6 -0.000000073 0.000001347 0.000000131 18 6 0.000000308 -0.000000600 -0.000001328 19 6 0.000000303 -0.000001844 -0.000000762 20 6 -0.000000103 0.000001423 -0.000000039 21 6 -0.000000613 -0.000002946 0.000003700 22 6 0.000000538 -0.000002530 -0.000001632 23 6 0.000000135 -0.000000182 -0.000000462 24 6 0.000000189 0.000000586 -0.000000975 25 6 -0.000001153 -0.000000489 0.000005358 26 6 0.000000268 -0.000000053 -0.000000995 27 6 -0.000000002 0.000002425 -0.000000549 28 6 0.000000100 0.000001081 -0.000000720 29 6 -0.000000100 0.000003629 -0.000000112 30 6 -0.000000107 0.000002927 -0.000000192 31 6 -0.000000386 0.000004089 0.000000225 32 1 0.000000661 -0.000001880 -0.000002429 33 1 -0.000000280 -0.000001665 0.000001690 34 1 -0.000000004 -0.000003252 0.000000774 35 1 0.000000484 0.000002237 -0.000002635 36 1 0.000000680 0.000001330 -0.000003267 37 1 0.000000999 0.000000727 -0.000004504 38 1 -0.000000546 0.000001443 0.000001903 39 1 -0.000000246 0.000002604 0.000000431 40 1 0.000000437 -0.000003100 -0.000001094 41 1 -0.000000194 0.000002704 0.000000176 42 1 -0.000000468 -0.000004343 0.000003086 43 1 0.000000591 -0.000003416 -0.000001693 44 1 -0.000001482 0.000000378 0.000006281 45 1 0.000000395 -0.000001531 -0.000001323 46 1 -0.000000071 0.000002976 -0.000000496 47 1 0.000000108 0.000000521 -0.000000674 48 1 -0.000000341 0.000005054 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 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= -1.82D-12 DEPred=-3.17D-11 R= 5.74D-02 Trust test= 5.74D-02 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.29734920D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 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-0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.628983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568456 2.601295 2 9 0 -3.556835 -0.948629 1.732522 3 9 0 -6.924170 -0.956232 -1.508434 4 8 0 -0.782462 0.317865 -1.213064 5 7 0 -2.185513 1.986128 0.811771 6 7 0 1.563810 -1.043260 0.235928 7 7 0 -1.977167 2.728113 -0.296799 8 7 0 -3.799980 3.456472 0.806329 9 7 0 8.661252 0.770476 -1.745180 10 6 0 -1.503146 -0.183677 -0.114880 11 6 0 -0.863790 -1.545506 0.272734 12 6 0 -1.377438 0.813514 1.056464 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773885 -2.473139 -0.935637 15 6 0 0.492090 -1.363913 0.888201 16 6 0 -3.929419 -0.769889 0.444908 17 6 0 -3.407403 -0.218018 -1.795944 18 6 0 2.656645 -0.934457 1.064372 19 6 0 -5.260752 -0.965001 0.137146 20 6 0 -4.734535 -0.403547 -2.158104 21 6 0 -3.281055 2.423674 1.445413 22 6 0 2.397081 -1.182596 2.384952 23 6 0 -5.637963 -0.774182 -1.179998 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970375 3.596938 -0.251953 26 6 0 5.120800 -0.537384 1.252844 27 6 0 4.031237 -0.254657 -0.876976 28 6 0 6.331901 -0.191529 0.686079 29 6 0 5.237736 0.091858 -1.455184 30 6 0 6.396813 0.125701 -0.674840 31 6 0 7.646045 0.481596 -1.265309 32 1 0 -1.518437 -1.986328 1.025278 33 1 0 -0.334412 1.113622 1.139825 34 1 0 -1.701168 0.378217 1.996733 35 1 0 -0.098827 -2.050050 -1.675087 36 1 0 -1.754765 -2.608261 -1.388281 37 1 0 -0.394644 -3.447281 -0.632355 38 1 0 -1.022495 1.255017 -1.303300 39 1 0 -2.679152 0.066377 -2.540515 40 1 0 -5.972092 -1.251208 0.896129 41 1 0 -5.068069 -0.265305 -3.175529 42 1 0 -3.649178 1.970919 2.350783 43 1 0 3.071652 -1.160836 3.223306 44 1 0 -3.091762 4.355836 -1.006495 45 1 0 5.088266 -0.786903 2.303830 46 1 0 3.129396 -0.282526 -1.469870 47 1 0 7.228762 -0.167789 1.287739 48 1 0 5.289341 0.337074 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521009 4.240003 6.279422 0.000000 5 N 4.941979 3.367656 6.041167 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075262 4.854505 7 N 5.853852 4.486861 6.286119 2.841857 1.350139 8 N 7.008938 4.507979 5.881382 4.799398 2.183677 9 N 9.329282 12.819180 15.682569 9.469517 11.210179 10 C 3.787833 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120855 6.344132 2.384610 3.809194 12 C 3.544491 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145843 6.360434 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977948 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249316 9.920273 4.310741 5.660399 19 C 6.519255 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127034 4.585653 21 C 5.786124 3.395720 5.781112 4.212469 1.339089 22 C 1.710648 5.994123 10.104228 5.030566 5.789290 23 C 7.460993 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622819 11.064994 5.108621 6.659113 25 C 6.973056 4.994423 6.159756 4.057464 2.083800 26 C 4.693866 8.700607 12.364522 6.454507 7.742408 27 C 4.962487 8.054186 10.995995 4.859263 6.820628 28 C 6.064791 9.972730 13.458235 7.381084 8.792289 29 C 6.276922 9.412149 12.207100 6.029302 7.989491 30 C 6.749111 10.296828 13.390819 7.201986 8.906600 31 C 8.172086 11.684907 14.643006 8.430259 10.160581 32 H 2.789242 2.394176 6.058280 3.295624 4.033731 33 H 3.239406 3.871457 7.397465 2.523898 2.072549 34 H 3.183852 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978227 6.914443 2.507558 5.179716 36 H 4.821290 3.967524 5.428295 3.088412 5.112161 37 H 3.909526 4.672832 7.043263 3.829354 5.900394 38 H 5.132306 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328691 3.894476 40 H 6.937036 2.573825 2.602957 5.817468 4.982533 41 H 8.298027 5.180707 2.588764 4.749503 5.410789 42 H 5.647602 2.985722 5.846994 4.863297 2.123937 43 H 2.442976 6.797375 11.061089 6.059879 6.584579 44 H 7.926614 5.987976 6.569426 4.656259 3.121360 45 H 4.423412 8.665467 12.603994 6.932136 7.926148 46 H 4.890312 7.443432 10.076188 3.965987 6.212965 47 H 6.762499 10.822969 14.448035 8.406521 9.669255 48 H 7.097244 9.893112 12.322248 6.207984 8.342722 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588683 10.913575 13.000273 0.000000 10 C 3.204399 2.955725 4.401677 10.338437 0.000000 11 C 2.479284 4.452841 5.824580 10.008105 1.553577 12 C 3.573770 2.420059 3.593955 10.422396 1.543450 13 C 4.635001 3.282228 4.147052 11.755469 1.526407 14 C 2.980258 5.376711 6.881279 10.009905 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503996 4.073994 4.243761 12.872226 2.558087 17 C 5.433461 3.601763 4.519715 12.109176 2.540344 18 C 1.375662 6.061305 7.812481 6.845122 4.388413 19 C 6.825726 4.960779 4.704369 14.155467 3.846244 20 C 6.768291 4.568897 4.955906 13.453473 3.829487 21 C 6.079079 2.197296 1.320752 12.471232 3.520476 22 C 2.309125 6.451316 7.900416 7.753214 4.739068 23 C 7.344575 5.142716 5.022162 14.393504 4.310439 24 C 2.447950 6.832030 8.743930 5.378830 5.502999 25 C 6.506021 1.320352 1.352012 12.062892 4.057660 26 C 3.733926 7.965300 9.784201 4.820108 6.772920 27 C 2.819334 6.733085 8.828021 4.820966 5.587059 28 C 4.864440 8.861771 10.769281 3.501764 7.875885 29 C 4.200724 7.768302 9.905321 3.502154 6.878359 30 C 5.055084 8.777186 10.828781 2.586319 7.925820 31 C 6.447672 9.929303 12.006376 1.159471 9.245203 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012046 2.714611 4.196466 9.453199 2.150165 34 H 3.972545 3.295220 3.911232 11.024315 2.194048 35 H 2.725796 5.315889 7.083626 9.203221 2.808862 36 H 4.012508 5.451393 6.766108 10.956124 2.750176 37 H 3.220058 6.383766 7.831216 10.051721 3.485350 38 H 3.786856 2.023475 4.124484 9.705926 1.926969 39 H 5.190632 3.551321 4.893911 11.390043 2.707253 40 H 7.567624 5.763462 5.185401 15.006614 4.704598 41 H 7.498338 5.176998 5.595969 13.842434 4.699245 42 H 6.382252 3.221592 2.148243 13.029377 3.915002 43 H 3.348409 7.280497 8.624422 7.723952 5.746922 44 H 7.236588 2.096538 2.144005 12.309907 4.891406 45 H 4.094353 8.308969 9.962413 5.620155 7.047039 46 H 2.437113 6.042932 8.196185 5.637911 4.827651 47 H 5.827902 9.779885 11.618958 3.482953 8.843858 48 H 4.827374 7.962422 10.164571 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396509 5.859853 4.258652 2.213768 19 C 4.437189 4.369027 2.443129 4.853589 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994504 5.375213 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158045 6.496366 24 C 4.918915 5.538018 6.991659 5.288685 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640074 8.275350 6.579051 4.716044 27 C 5.191282 5.842340 7.011913 5.292854 4.107537 28 C 7.333627 7.783393 9.376164 7.637271 5.959760 29 C 6.549449 7.112642 8.277421 6.556579 5.489251 30 C 7.510471 7.994340 9.381567 7.631572 6.287114 31 C 8.882117 9.323306 10.679008 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012347 35 H 2.152612 4.158872 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678847 3.754482 3.735698 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154608 5.039805 3.415750 5.645338 6.465169 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756706 6.230371 5.514558 43 H 4.933716 5.328008 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334651 6.776621 8.535249 6.906689 4.843737 46 H 4.536223 5.281592 6.177569 4.507748 3.699362 47 H 8.271502 8.665052 10.352894 8.619768 6.853692 48 H 7.009063 7.573949 8.532538 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183407 6.832168 4.136893 4.805321 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713647 1.466523 9.229004 9.082049 25 C 4.524882 4.138695 7.343678 5.119426 4.769649 26 C 9.089185 9.062415 2.503048 10.450085 10.429770 27 C 8.086092 7.495280 2.473957 9.374119 8.860147 28 C 10.280436 10.050632 3.768628 11.631389 11.428050 29 C 9.401579 8.657400 3.750135 10.671023 10.009281 30 C 10.425305 9.874091 4.258832 11.736600 11.242200 31 C 11.767856 11.088271 5.685660 13.063114 12.444248 32 H 2.762135 3.828108 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625844 5.440117 5.704315 34 H 2.948120 4.201325 4.645744 4.234730 5.203377 35 H 4.561428 3.783864 4.042501 5.577364 4.943082 36 H 3.386638 2.934393 5.317675 4.161632 3.785818 37 H 4.563284 4.567143 4.301573 5.516598 5.516056 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695237 7.061124 4.014597 5.210196 43 H 7.542370 8.249845 2.210084 8.887728 9.511551 44 H 5.392707 4.652204 8.082071 5.858646 5.164942 45 H 9.207309 9.450301 2.733279 10.574896 10.795519 46 H 7.330127 6.545245 2.659115 8.569881 7.894917 47 H 11.206155 11.074279 4.641329 12.567712 12.451903 48 H 9.742652 8.743328 4.614765 10.953837 10.057221 21 22 23 24 25 21 C 0.000000 22 C 6.791844 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889505 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204227 8.115834 0.000000 26 C 8.910450 3.019373 11.032941 1.398951 9.210003 27 C 8.126288 3.764533 9.687887 1.398626 8.015485 28 C 9.991236 4.398999 12.128453 2.417414 10.087851 29 C 9.296269 4.943702 10.913596 2.418030 9.005911 30 C 10.170412 5.203059 12.078940 2.792512 9.998626 31 C 11.424587 6.606479 13.343505 4.219359 11.110383 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239185 3.779420 6.088763 4.654234 3.879717 34 H 2.642705 4.402555 5.188256 5.930553 4.126456 35 H 6.314927 4.844166 5.705697 4.822754 6.493040 36 H 5.973253 5.788577 4.299588 6.342467 6.424441 37 H 6.864153 4.693257 5.910818 5.330213 7.510001 38 H 3.744632 5.589156 5.043351 5.593856 3.222446 39 H 4.669770 7.182499 3.363347 7.317105 4.217486 40 H 4.587826 8.500844 2.156269 9.957267 5.816607 41 H 5.637121 9.353546 2.136792 9.739874 5.278687 42 H 1.077124 6.819317 4.894615 8.231682 3.143079 43 H 7.507763 1.076271 9.767087 2.938355 8.439190 44 H 3.127449 8.503149 5.729775 8.726132 1.077030 45 H 9.005011 2.721330 11.277820 2.156389 9.523224 46 H 7.544287 4.025675 8.785916 2.139168 7.330809 47 H 10.825747 5.057554 13.115260 3.397043 10.980265 48 H 9.665399 5.881907 11.063425 3.397907 9.161372 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700696 4.999856 6.808013 6.231124 7.041192 34 H 6.923217 6.443538 8.159205 7.755392 8.531023 35 H 6.172961 4.573604 7.098132 5.754566 6.922985 36 H 7.650978 6.267273 8.691245 7.496011 8.627384 37 H 6.514722 5.462702 7.588452 6.702705 7.674105 38 H 6.891056 5.291604 7.754823 6.369184 7.531032 39 H 8.694444 6.920964 9.574785 7.990977 9.265927 40 H 11.121558 10.208017 12.351328 11.532248 12.544067 41 H 11.112946 9.385139 12.036477 10.454509 11.740947 42 H 9.187469 8.623247 10.347433 9.848528 10.652754 43 H 2.910398 4.307467 4.243383 5.305603 5.282746 44 H 9.823156 8.485902 10.599470 9.368210 10.394089 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358937 3.320350 0.000000 34 H 9.900605 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514449 1.770872 37 H 8.971587 2.478920 4.893474 4.822193 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451791 39 H 10.411928 4.275013 4.487697 4.651915 3.447652 40 H 13.897053 4.515764 6.118435 4.701824 6.461002 41 H 12.878489 5.762689 6.552192 6.205033 5.489080 42 H 11.953087 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595142 5.162652 5.902279 44 H 11.418285 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835338 5.862794 6.895522 6.658323 46 H 4.585395 5.543560 4.556062 5.982328 3.686147 47 H 2.667186 8.938091 7.672386 8.974655 8.124950 48 H 2.667297 8.013400 6.747021 8.315304 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604980 2.384969 0.000000 40 H 4.984573 6.186027 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207922 6.989135 4.556787 5.337886 4.230136 43 H 6.830526 5.666494 6.564187 8.234041 9.338803 44 H 7.101547 8.264566 3.739657 4.574158 6.584467 45 H 7.985995 6.764695 7.383917 9.193941 11.159244 46 H 5.410243 4.809986 4.430574 5.916692 9.453749 47 H 9.686111 8.518107 8.764765 10.624365 13.251027 48 H 7.716470 7.080953 6.490654 7.973164 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128138 0.000000 43 H 10.392407 7.465839 0.000000 44 H 5.474070 4.155702 9.290456 0.000000 45 H 11.551908 9.162463 2.247664 10.213662 0.000000 46 H 8.373052 8.100893 4.775004 7.773797 4.281633 47 H 13.082138 11.137043 4.691921 11.499562 2.448972 48 H 10.396487 10.303192 6.323592 9.414994 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653143158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254948311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003306 -0.000002034 2 9 0.000000398 -0.000003473 -0.000000878 3 9 0.000000164 -0.000000141 -0.000000614 4 8 -0.000000184 0.000001386 0.000000665 5 7 -0.000000596 -0.000001804 0.000002972 6 7 0.000000288 0.000000120 -0.000001376 7 7 -0.000000836 -0.000000020 0.000004018 8 7 -0.000000938 -0.000002253 0.000005225 9 7 -0.000000400 0.000005087 0.000000481 10 6 0.000000003 -0.000000299 -0.000000059 11 6 0.000000522 -0.000000682 -0.000001890 12 6 -0.000000174 -0.000001909 0.000001338 13 6 0.000000061 -0.000000275 -0.000000161 14 6 0.000000687 0.000001030 -0.000003158 15 6 0.000000478 -0.000001027 -0.000001782 16 6 0.000000261 -0.000001872 -0.000000523 17 6 -0.000000163 0.000001365 0.000000037 18 6 0.000000371 -0.000000619 -0.000001366 19 6 0.000000256 -0.000001856 -0.000000760 20 6 -0.000000062 0.000001430 -0.000000019 21 6 -0.000000835 -0.000002988 0.000003683 22 6 0.000000528 -0.000002444 -0.000001676 23 6 0.000000117 -0.000000171 -0.000000513 24 6 0.000000195 0.000000573 -0.000000929 25 6 -0.000001249 -0.000000774 0.000005111 26 6 0.000000230 -0.000000092 -0.000000991 27 6 -0.000000020 0.000002464 -0.000000544 28 6 0.000000073 0.000001044 -0.000000635 29 6 -0.000000149 0.000003625 -0.000000148 30 6 -0.000000120 0.000002927 -0.000000236 31 6 -0.000000317 0.000004117 0.000000208 32 1 0.000000670 -0.000001862 -0.000002436 33 1 -0.000000279 -0.000001645 0.000001670 34 1 -0.000000006 -0.000003266 0.000000813 35 1 0.000000481 0.000002231 -0.000002632 36 1 0.000000675 0.000001325 -0.000003260 37 1 0.000001001 0.000000736 -0.000004506 38 1 -0.000000533 0.000001437 0.000001934 39 1 -0.000000256 0.000002594 0.000000449 40 1 0.000000431 -0.000003106 -0.000001079 41 1 -0.000000197 0.000002703 0.000000195 42 1 -0.000000465 -0.000004351 0.000003095 43 1 0.000000590 -0.000003393 -0.000001670 44 1 -0.000001477 0.000000386 0.000006298 45 1 0.000000400 -0.000001524 -0.000001344 46 1 -0.000000061 0.000002986 -0.000000493 47 1 0.000000130 0.000000516 -0.000000658 48 1 -0.000000345 0.000005066 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000023 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.68D-11 DEPred=-1.63D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.07600723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 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D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D86 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06200 0.00000 0.00000 0.00002 0.00002 -3.06197 D90 0.07936 0.00000 0.00000 0.00002 0.00002 0.07939 D91 0.08232 0.00000 0.00000 0.00002 0.00002 0.08234 D92 -3.05951 0.00000 0.00000 0.00002 0.00002 -3.05948 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.841882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568427 2.601306 2 9 0 -3.556843 -0.948638 1.732518 3 9 0 -6.924160 -0.956245 -1.508458 4 8 0 -0.782458 0.317876 -1.213049 5 7 0 -2.185528 1.986130 0.811778 6 7 0 1.563813 -1.043257 0.235933 7 7 0 -1.977173 2.728120 -0.296787 8 7 0 -3.800003 3.456465 0.806324 9 7 0 8.661255 0.770446 -1.745200 10 6 0 -1.503147 -0.183671 -0.114871 11 6 0 -0.863787 -1.545499 0.272745 12 6 0 -1.377450 0.813518 1.056475 13 6 0 -2.968396 -0.395093 -0.486709 14 6 0 -0.773880 -2.473132 -0.935626 15 6 0 0.492093 -1.363901 0.888211 16 6 0 -3.929420 -0.769896 0.444901 17 6 0 -3.407395 -0.218015 -1.795945 18 6 0 2.656649 -0.934448 1.064376 19 6 0 -5.260751 -0.965013 0.137132 20 6 0 -4.734523 -0.403548 -2.158113 21 6 0 -3.281080 2.423667 1.445409 22 6 0 2.397085 -1.182572 2.384958 23 6 0 -5.637955 -0.774190 -1.180014 24 6 0 3.953445 -0.572926 0.482731 25 6 0 -2.970387 3.596938 -0.251950 26 6 0 5.120810 -0.537405 1.252835 27 6 0 4.031235 -0.254643 -0.876974 28 6 0 6.331911 -0.191558 0.686065 29 6 0 5.237734 0.091865 -1.455187 30 6 0 6.396816 0.125686 -0.674852 31 6 0 7.646048 0.481573 -1.265325 32 1 0 -1.518433 -1.986321 1.025290 33 1 0 -0.334426 1.113631 1.139844 34 1 0 -1.701184 0.378219 1.996742 35 1 0 -0.098826 -2.050041 -1.675077 36 1 0 -1.754760 -2.608260 -1.388268 37 1 0 -0.394634 -3.447272 -0.632343 38 1 0 -1.022493 1.255027 -1.303284 39 1 0 -2.679141 0.066387 -2.540511 40 1 0 -5.972094 -1.251226 0.896109 41 1 0 -5.068052 -0.265304 -3.175540 42 1 0 -3.649211 1.970908 2.350774 43 1 0 3.071657 -1.160802 3.223312 44 1 0 -3.091771 4.355838 -1.006491 45 1 0 5.088281 -0.786937 2.303818 46 1 0 3.129389 -0.282496 -1.469862 47 1 0 7.228777 -0.167835 1.287718 48 1 0 5.289334 0.337091 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431879 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.520998 4.240004 6.279423 0.000000 5 N 4.941971 3.367660 6.041167 2.975165 0.000000 6 N 2.557707 5.335713 8.665804 3.075260 4.854518 7 N 5.853840 4.486868 6.286125 2.841858 1.350139 8 N 7.008933 4.507982 5.881376 4.799395 2.183677 9 N 9.329282 12.819193 15.682560 9.469516 11.210207 10 C 3.787828 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361705 4.123946 2.411269 2.822973 14 C 3.954015 4.145835 6.360426 2.804775 4.993115 15 C 1.743645 4.156823 7.804550 2.977943 4.289312 16 C 5.209072 1.352301 3.580336 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249327 9.920274 4.310735 5.660411 19 C 6.519263 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585651 21 C 5.786122 3.395721 5.781105 4.212466 1.339089 22 C 1.710648 5.994135 10.104232 5.030556 5.789292 23 C 7.460999 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622830 11.064992 5.108617 6.659131 25 C 6.973047 4.994428 6.159757 4.057462 2.083800 26 C 4.693867 8.700624 12.364524 6.454507 7.742437 27 C 4.962487 8.054192 10.995985 4.859255 6.820637 28 C 6.064791 9.972747 13.458235 7.381084 8.792320 29 C 6.276921 9.412156 12.207089 6.029297 7.989505 30 C 6.749111 10.296841 13.390813 7.201984 8.906624 31 C 8.172086 11.684919 14.642998 8.430258 10.160607 32 H 2.789245 2.394174 6.058285 3.295625 4.033729 33 H 3.239391 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430139 3.339230 2.055263 35 H 4.385295 4.978220 6.914430 2.507559 5.179716 36 H 4.821294 3.967511 5.428286 3.088420 5.112160 37 H 3.909534 4.672826 7.043260 3.829356 5.900394 38 H 5.132292 4.527159 6.305672 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937046 2.573825 2.602958 5.817469 4.982536 41 H 8.298029 5.180707 2.588763 4.749504 5.410786 42 H 5.647605 2.985720 5.846981 4.863293 2.123937 43 H 2.442976 6.797388 11.061096 6.059867 6.584578 44 H 7.926603 5.987982 6.569429 4.656257 3.121360 45 H 4.423413 8.665489 12.604001 6.932138 7.926183 46 H 4.890311 7.443432 10.076173 3.965974 6.212961 47 H 6.762500 10.822989 14.448038 8.406523 9.669292 48 H 7.097244 9.893115 12.322232 6.207977 8.342729 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913595 13.000305 0.000000 10 C 3.204403 2.955727 4.401675 10.338442 0.000000 11 C 2.479283 4.452843 5.824579 10.008104 1.553577 12 C 3.573784 2.420059 3.593955 10.422420 1.543450 13 C 4.635003 3.282233 4.147048 11.755470 1.526407 14 C 2.980252 5.376714 6.881274 10.009895 2.539114 15 C 1.294938 4.924035 6.454822 8.844519 2.525885 16 C 5.504000 4.074001 4.243761 12.872231 2.558087 17 C 5.433458 3.601766 4.519707 12.109168 2.540345 18 C 1.375662 6.061309 7.812494 6.845121 4.388415 19 C 6.825728 4.960787 4.704368 14.155468 3.846244 20 C 6.768288 4.568901 4.955897 13.453462 3.829487 21 C 6.079094 2.197296 1.320752 12.471267 3.520473 22 C 2.309125 6.451310 7.900421 7.753214 4.739067 23 C 7.344574 5.142722 5.022156 14.393497 4.310439 24 C 2.447950 6.832041 8.743950 5.378830 5.503003 25 C 6.506030 1.320352 1.352013 12.062917 4.057659 26 C 3.733925 7.965321 9.784236 4.820108 6.772928 27 C 2.819334 6.733087 8.828030 4.820966 5.587058 28 C 4.864439 8.861794 10.769319 3.501764 7.875893 29 C 4.200724 7.768308 9.905335 3.502154 6.878360 30 C 5.055084 8.777203 10.828809 2.586319 7.925825 31 C 6.447671 9.929322 12.006407 1.159471 9.245208 32 H 3.318538 4.917752 5.905712 10.904193 2.133013 33 H 3.012065 2.714609 4.196467 9.453229 2.150165 34 H 3.972562 3.295220 3.911232 11.024342 2.194048 35 H 2.725792 5.315891 7.083620 9.203211 2.808861 36 H 4.012504 5.451398 6.766102 10.956114 2.750178 37 H 3.220047 6.383768 7.831213 10.051703 3.485350 38 H 3.786856 2.023476 4.124480 9.705931 1.926969 39 H 5.190627 3.551321 4.893901 11.390031 2.707253 40 H 7.567627 5.763470 5.185402 15.006618 4.704598 41 H 7.498333 5.177001 5.595958 13.842418 4.699245 42 H 6.382270 3.221592 2.148243 13.029416 3.914998 43 H 3.348409 7.280487 8.624425 7.723953 5.746919 44 H 7.236595 2.096538 2.144005 12.309929 4.891406 45 H 4.094352 8.308995 9.962457 5.620155 7.047049 46 H 2.437114 6.042921 8.196178 5.637911 4.827645 47 H 5.827901 9.779914 11.619005 3.482953 8.843868 48 H 4.827375 7.962422 10.164577 3.483763 7.219897 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842435 4.483207 17 C 3.537179 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396521 5.859854 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853581 5.815362 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792987 2.523421 3.431655 5.994499 5.375218 22 C 3.902108 4.471728 6.136365 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158038 6.496368 24 C 4.918914 5.538036 6.991660 5.288678 3.573655 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147539 6.640100 8.275356 6.579040 4.716044 27 C 5.191281 5.842351 7.011909 5.292850 4.107537 28 C 7.333625 7.783420 9.376168 7.637259 5.959759 29 C 6.549447 7.112656 8.277417 6.556573 5.489251 30 C 7.510470 7.994361 9.381567 7.631562 6.287113 31 C 8.882116 9.323329 10.679008 8.929400 7.695620 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623855 34 H 2.715528 1.085537 2.893331 4.193909 3.012355 35 H 2.152612 4.158874 3.519305 1.086965 2.718532 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426806 2.678849 3.754485 3.735693 39 H 3.715924 3.897552 2.124791 3.557363 4.884524 40 H 5.154607 5.039806 3.415750 5.645328 6.465173 41 H 5.586180 5.717898 3.413973 5.322747 6.973965 42 H 4.943876 2.859311 3.756698 6.230365 5.514566 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334650 6.776650 8.535257 6.906676 4.843736 46 H 4.536222 5.281593 6.177560 4.507750 3.699362 47 H 8.271500 8.665083 10.352901 8.619754 6.853692 48 H 7.009062 7.573958 8.532531 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742947 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183398 6.832184 4.136888 4.805311 22 C 6.630143 7.218193 1.368531 7.983890 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885416 7.713643 1.466523 9.229007 9.082044 25 C 4.524885 4.138691 7.343685 5.119429 4.769645 26 C 9.089196 9.062414 2.503048 10.450093 10.429768 27 C 8.086091 7.495269 2.473957 9.374116 8.860135 28 C 10.280446 10.050630 3.768628 11.631396 11.428047 29 C 9.401579 8.657389 3.750135 10.671019 10.009268 30 C 10.425309 9.874084 4.258832 11.736602 11.242191 31 C 11.767860 11.088263 5.685660 13.063115 12.444238 32 H 2.762137 3.828113 4.305725 3.979553 4.794002 33 H 4.117597 4.453681 3.625858 5.440117 5.704314 34 H 2.948120 4.201324 4.645762 4.234730 5.203376 35 H 4.561418 3.783855 4.042498 5.577353 4.943071 36 H 3.386626 2.934395 5.317672 4.161619 3.785816 37 H 4.563279 4.567144 4.301565 5.516593 5.516056 38 H 3.950531 2.846107 4.892412 4.996620 4.154609 39 H 3.342941 1.079637 6.516711 3.859828 2.142817 40 H 2.146574 3.859062 8.636195 1.078875 3.402706 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350056 4.695225 7.061145 4.014587 5.210183 43 H 7.542377 8.249842 2.210084 8.887737 9.511551 44 H 5.392712 4.652202 8.082075 5.858652 5.164941 45 H 9.207323 9.450303 2.733278 10.574909 10.795521 46 H 7.330121 6.545230 2.659114 8.569872 7.894901 47 H 11.206167 11.074278 4.641329 12.567722 12.451902 48 H 9.742648 8.743314 4.614765 10.953830 10.057203 21 22 23 24 25 21 C 0.000000 22 C 6.791853 0.000000 23 C 4.761722 8.799867 0.000000 24 C 7.889529 2.532270 9.736538 0.000000 25 C 2.086654 7.655505 5.204227 8.115847 0.000000 26 C 8.910487 3.019374 11.032944 1.398951 9.210030 27 C 8.126300 3.764532 9.687879 1.398626 8.015488 28 C 9.991276 4.399000 12.128454 2.417414 10.087880 29 C 9.296286 4.943702 10.913587 2.418030 9.005919 30 C 10.170442 5.203059 12.078936 2.792511 9.998647 31 C 11.424620 6.606479 13.343499 4.219359 11.110407 32 H 4.767748 4.222083 4.827327 5.677455 5.908663 33 H 3.239187 3.779419 6.088763 4.654257 3.879716 34 H 2.642706 4.402566 5.188255 5.930576 4.126456 35 H 6.314922 4.844167 5.705685 4.822748 6.493037 36 H 5.973246 5.788578 4.299579 6.342462 6.424441 37 H 6.864150 4.693257 5.910815 5.330201 7.510000 38 H 3.744629 5.589144 5.043353 5.593855 3.222444 39 H 4.669760 7.182493 3.363347 7.317096 4.217479 40 H 4.587823 8.500855 2.156270 9.957273 5.816612 41 H 5.637109 9.353544 2.136792 9.739866 5.278682 42 H 1.077124 6.819332 4.894602 8.231710 3.143079 43 H 7.507770 1.076271 9.767092 2.938355 8.439185 44 H 3.127448 8.503143 5.729778 8.726142 1.077030 45 H 9.005056 2.721332 11.277827 2.156388 9.523258 46 H 7.544285 4.025673 8.785903 2.139168 7.330797 47 H 10.825795 5.057556 13.115264 3.397043 10.980303 48 H 9.665408 5.881906 11.063411 3.397907 9.161372 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700727 4.999872 6.808045 6.231144 7.041220 34 H 6.923248 6.443554 8.159236 7.755410 8.531049 35 H 6.172952 4.573601 7.098121 5.754561 6.922976 36 H 7.650969 6.267270 8.691235 7.496007 8.627376 37 H 6.514702 5.462695 7.588431 6.702695 7.674088 38 H 6.891061 5.291598 7.754829 6.369180 7.531035 39 H 8.694439 6.920950 9.574778 7.990962 9.265916 40 H 11.121569 10.208016 12.351338 11.532247 12.544072 41 H 11.112941 9.385124 12.036469 10.454492 11.740934 42 H 9.187511 8.623264 10.347478 9.848549 10.652789 43 H 2.910401 4.307466 4.243384 5.305602 5.282747 44 H 9.823180 8.485901 10.599497 9.368214 10.394106 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358966 3.320346 0.000000 34 H 9.900632 2.562843 1.772888 0.000000 35 H 8.158434 3.051447 4.241239 4.684683 0.000000 36 H 9.896332 2.503581 4.718174 4.514445 1.770872 37 H 8.971569 2.478921 4.893476 4.822193 1.768347 38 H 8.703061 4.021760 2.542106 3.481319 3.451792 39 H 10.411917 4.275019 4.487696 4.651913 3.447647 40 H 13.897057 4.515766 6.118435 4.701824 6.460989 41 H 12.878474 5.762696 6.552191 6.205031 5.489070 42 H 11.953124 4.685807 3.631677 2.541024 6.706769 43 H 6.615914 5.155745 4.595137 5.162661 5.902281 44 H 11.418305 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835336 5.862827 6.895558 6.658311 46 H 4.585395 5.543560 4.556067 5.982334 3.686150 47 H 2.667186 8.938089 7.672422 8.974692 8.124938 48 H 2.667297 8.013399 6.747037 8.315318 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791241 0.000000 39 H 3.055467 4.604984 2.384969 0.000000 40 H 4.984558 6.186020 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207910 6.989130 4.556783 5.337875 4.230128 43 H 6.830527 5.666497 6.564173 8.234034 9.338815 44 H 7.101549 8.264566 3.739655 4.574152 6.584475 45 H 7.985983 6.764671 7.383925 9.193939 11.159260 46 H 5.410245 4.809988 4.430558 5.916673 9.453742 47 H 9.686099 8.518082 8.764775 10.624360 13.251040 48 H 7.716468 7.080947 6.490647 7.973146 11.870865 41 42 43 44 45 41 H 0.000000 42 H 6.128124 0.000000 43 H 10.392405 7.465855 0.000000 44 H 5.474067 4.155702 9.290446 0.000000 45 H 11.551907 9.162514 2.247669 10.213692 0.000000 46 H 8.373033 8.100895 4.775001 7.773781 4.281633 47 H 13.082132 11.137096 4.691924 11.499596 2.448973 48 H 10.396465 10.303206 6.323591 9.414990 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650419174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252224277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003282 -0.000002064 2 9 0.000000391 -0.000003455 -0.000000908 3 9 0.000000105 -0.000000143 -0.000000620 4 8 -0.000000261 0.000001381 0.000000615 5 7 -0.000000598 -0.000001817 0.000003103 6 7 0.000000445 0.000000262 -0.000001487 7 7 -0.000001003 -0.000000612 0.000004015 8 7 -0.000001203 -0.000002360 0.000004985 9 7 -0.000000434 0.000005103 0.000000505 10 6 -0.000000018 -0.000000365 0.000000080 11 6 0.000000338 -0.000000521 -0.000001939 12 6 -0.000000276 -0.000001752 0.000001345 13 6 -0.000000042 -0.000000331 -0.000000105 14 6 0.000000666 0.000000977 -0.000003168 15 6 0.000000428 -0.000001143 -0.000001663 16 6 0.000000229 -0.000001825 -0.000000762 17 6 0.000000045 0.000001342 0.000000292 18 6 0.000000294 -0.000000596 -0.000001253 19 6 0.000000414 -0.000001816 -0.000000733 20 6 -0.000000131 0.000001425 -0.000000104 21 6 -0.000000352 -0.000003029 0.000003618 22 6 0.000000541 -0.000002558 -0.000001669 23 6 0.000000111 -0.000000203 -0.000000343 24 6 0.000000157 0.000000604 -0.000000996 25 6 -0.000001186 -0.000000253 0.000005417 26 6 0.000000255 -0.000000099 -0.000000999 27 6 -0.000000028 0.000002443 -0.000000528 28 6 0.000000100 0.000001090 -0.000000592 29 6 -0.000000240 0.000003586 -0.000000173 30 6 -0.000000124 0.000002934 -0.000000162 31 6 -0.000000208 0.000004113 0.000000146 32 1 0.000000703 -0.000001877 -0.000002434 33 1 -0.000000317 -0.000001657 0.000001679 34 1 0.000000043 -0.000003228 0.000000720 35 1 0.000000496 0.000002241 -0.000002645 36 1 0.000000701 0.000001329 -0.000003255 37 1 0.000001011 0.000000713 -0.000004508 38 1 -0.000000509 0.000001452 0.000001889 39 1 -0.000000252 0.000002592 0.000000406 40 1 0.000000436 -0.000003089 -0.000001112 41 1 -0.000000211 0.000002709 0.000000126 42 1 -0.000000459 -0.000004315 0.000003083 43 1 0.000000575 -0.000003409 -0.000001714 44 1 -0.000001491 0.000000396 0.000006248 45 1 0.000000398 -0.000001507 -0.000001319 46 1 -0.000000046 0.000002949 -0.000000502 47 1 0.000000113 0.000000551 -0.000000666 48 1 -0.000000330 0.000005049 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000050 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= 7.28D-12 DEPred=-4.84D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.32687967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000201 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.063048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568483 2.601283 2 9 0 -3.556828 -0.948623 1.732525 3 9 0 -6.924181 -0.956216 -1.508413 4 8 0 -0.782466 0.317855 -1.213077 5 7 0 -2.185498 1.986125 0.811766 6 7 0 1.563807 -1.043266 0.235921 7 7 0 -1.977161 2.728105 -0.296808 8 7 0 -3.799955 3.456481 0.806340 9 7 0 8.661249 0.770505 -1.745160 10 6 0 -1.503146 -0.183683 -0.114890 11 6 0 -0.863793 -1.545515 0.272722 12 6 0 -1.377426 0.813507 1.056453 13 6 0 -2.968401 -0.395095 -0.486710 14 6 0 -0.773889 -2.473146 -0.935651 15 6 0 0.492087 -1.363926 0.888191 16 6 0 -3.929419 -0.769883 0.444912 17 6 0 -3.407412 -0.218021 -1.795943 18 6 0 2.656640 -0.934466 1.064368 19 6 0 -5.260754 -0.964990 0.137158 20 6 0 -4.734546 -0.403544 -2.158096 21 6 0 -3.281029 2.423680 1.445420 22 6 0 2.397075 -1.182618 2.384945 23 6 0 -5.637971 -0.774172 -1.179984 24 6 0 3.953436 -0.572927 0.482733 25 6 0 -2.970361 3.596938 -0.251952 26 6 0 5.120788 -0.537355 1.252855 27 6 0 4.031240 -0.254679 -0.876980 28 6 0 6.331890 -0.191492 0.686095 29 6 0 5.237740 0.091842 -1.455183 30 6 0 6.396809 0.125715 -0.674830 31 6 0 7.646042 0.481617 -1.265293 32 1 0 -1.518441 -1.986336 1.025266 33 1 0 -0.334399 1.113611 1.139808 34 1 0 -1.701152 0.378212 1.996725 35 1 0 -0.098828 -2.050059 -1.675098 36 1 0 -1.754769 -2.608262 -1.388298 37 1 0 -0.394654 -3.447290 -0.632369 38 1 0 -1.022497 1.255008 -1.303313 39 1 0 -2.679163 0.066370 -2.540518 40 1 0 -5.972092 -1.251191 0.896145 41 1 0 -5.068085 -0.265303 -3.175520 42 1 0 -3.649145 1.970930 2.350796 43 1 0 3.071646 -1.160864 3.223300 44 1 0 -3.091753 4.355835 -1.006494 45 1 0 5.088249 -0.786853 2.303845 46 1 0 3.129405 -0.282571 -1.469882 47 1 0 7.228745 -0.167728 1.287763 48 1 0 5.289350 0.337040 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431861 0.000000 3 F 8.722094 4.673628 0.000000 4 O 4.521017 4.240003 6.279423 0.000000 5 N 4.941982 3.367654 6.041168 2.975166 0.000000 6 N 2.557707 5.335700 8.665808 3.075263 4.854493 7 N 5.853860 4.486856 6.286113 2.841857 1.350139 8 N 7.008938 4.507978 5.881391 4.799402 2.183677 9 N 9.329282 12.819169 15.682577 9.469517 11.210153 10 C 3.787835 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809193 12 C 3.544494 2.883049 6.362150 2.398003 1.444951 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954007 4.145851 6.360442 2.804768 4.993115 15 C 1.743645 4.156813 7.804548 2.977952 4.289306 16 C 5.209059 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741758 3.626497 18 C 2.533756 6.249306 9.920273 4.310744 5.660386 19 C 6.519247 2.334272 2.339866 4.850144 4.315249 20 C 7.350509 4.101348 2.349901 4.127035 4.585656 21 C 5.786121 3.395721 5.781123 4.212472 1.339089 22 C 1.710648 5.994112 10.104223 5.030573 5.789284 23 C 7.460987 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622808 11.064996 5.108624 6.659094 25 C 6.973061 4.994419 6.159757 4.057467 2.083801 26 C 4.693865 8.700590 12.364519 6.454504 7.742373 27 C 4.962488 8.054183 10.996005 4.859272 6.820624 28 C 6.064790 9.972713 13.458235 7.381080 8.792253 29 C 6.276922 9.412145 12.207112 6.029309 7.989482 30 C 6.749111 10.296818 13.390826 7.201987 8.906576 31 C 8.172086 11.684896 14.643014 8.430260 10.160556 32 H 2.789240 2.394178 6.058275 3.295624 4.033732 33 H 3.239415 3.871456 7.397465 2.523898 2.072549 34 H 3.183849 2.296481 6.430142 3.339229 2.055263 35 H 4.385287 4.978235 6.914458 2.507557 5.179717 36 H 4.821288 3.967538 5.428306 3.088403 5.112162 37 H 3.909522 4.672837 7.043268 3.829352 5.900394 38 H 5.132315 4.527156 6.305669 0.971603 2.522036 39 H 6.390080 4.478773 4.486769 2.328692 3.894480 40 H 6.937026 2.573825 2.602957 5.817468 4.982532 41 H 8.298025 5.180707 2.588764 4.749504 5.410793 42 H 5.647595 2.985728 5.847011 4.863301 2.123937 43 H 2.442975 6.797362 11.061083 6.059887 6.584574 44 H 7.926621 5.987971 6.569423 4.656260 3.121360 45 H 4.423410 8.665445 12.603986 6.932129 7.926103 46 H 4.890314 7.443437 10.076203 3.966005 6.212978 47 H 6.762498 10.822948 14.448032 8.406515 9.669211 48 H 7.097245 9.893112 12.322266 6.207995 8.342722 6 7 8 9 10 6 N 0.000000 7 N 5.200528 0.000000 8 N 7.024461 2.251677 0.000000 9 N 7.588683 10.913555 13.000239 0.000000 10 C 3.204396 2.955723 4.401681 10.338432 0.000000 11 C 2.479285 4.452840 5.824582 10.008107 1.553576 12 C 3.573757 2.420059 3.593955 10.422374 1.543451 13 C 4.635001 3.282224 4.147059 11.755469 1.526407 14 C 2.980262 5.376708 6.881285 10.009915 2.539114 15 C 1.294938 4.924036 6.454816 8.844520 2.525885 16 C 5.503994 4.073989 4.243765 12.872223 2.558087 17 C 5.433463 3.601761 4.519727 12.109184 2.540344 18 C 1.375662 6.061299 7.812466 6.845122 4.388410 19 C 6.825725 4.960773 4.704375 14.155466 3.846244 20 C 6.768295 4.568894 4.955919 13.453484 3.829488 21 C 6.079066 2.197296 1.320752 12.471198 3.520480 22 C 2.309125 6.451317 7.900406 7.753213 4.739068 23 C 7.344577 5.142711 5.022171 14.393510 4.310439 24 C 2.447950 6.832019 8.743908 5.378830 5.502995 25 C 6.506013 1.320353 1.352012 12.062867 4.057661 26 C 3.733928 7.965273 9.784159 4.820109 6.772910 27 C 2.819334 6.733089 8.828018 4.820966 5.587061 28 C 4.864441 8.861742 10.769237 3.501764 7.875876 29 C 4.200724 7.768301 9.905312 3.502154 6.878360 30 C 5.055085 8.777170 10.828752 2.586319 7.925815 31 C 6.447673 9.929285 12.006345 1.159471 9.245198 32 H 3.318539 4.917750 5.905717 10.904197 2.133013 33 H 3.012029 2.714613 4.196465 9.453171 2.150165 34 H 3.972529 3.295220 3.911231 11.024289 2.194048 35 H 2.725799 5.315888 7.083633 9.203229 2.808864 36 H 4.012511 5.451387 6.766116 10.956132 2.750175 37 H 3.220067 6.383764 7.831220 10.051740 3.485350 38 H 3.786855 2.023475 4.124487 9.705921 1.926968 39 H 5.190636 3.551321 4.893924 11.390055 2.707253 40 H 7.567622 5.763455 5.185404 15.006612 4.704598 41 H 7.498343 5.176996 5.595984 13.842450 4.699245 42 H 6.382237 3.221592 2.148243 13.029339 3.915007 43 H 3.348409 7.280501 8.624412 7.723952 5.746922 44 H 7.236582 2.096538 2.144005 12.309884 4.891407 45 H 4.094355 8.308932 9.962358 5.620155 7.047026 46 H 2.437112 6.042953 8.196202 5.637911 4.827661 47 H 5.827903 9.779847 11.618902 3.482954 8.843845 48 H 4.827374 7.962431 10.164575 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874823 3.847592 2.481826 0.000000 16 C 3.166909 3.064926 1.389943 3.842450 4.483201 17 C 3.537176 3.649803 1.392184 3.572273 4.870705 18 C 3.659718 4.396495 5.859851 4.258655 2.213768 19 C 4.437190 4.369027 2.443129 4.853598 5.815357 20 C 4.711231 4.804664 2.431639 4.632971 6.125348 21 C 4.792990 2.523421 3.431669 5.994510 5.375208 22 C 3.902107 4.471719 6.136361 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158052 6.496366 24 C 4.918915 5.538001 6.991657 5.288691 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147541 6.640045 8.275343 6.579063 4.716045 27 C 5.191283 5.842334 7.011919 5.292854 4.107538 28 C 7.333628 7.783364 9.376158 7.637284 5.959761 29 C 6.549450 7.112632 8.277426 6.556581 5.489252 30 C 7.510473 7.994319 9.381566 7.631580 6.287115 31 C 8.882119 9.323285 10.679008 8.929419 7.695622 32 H 1.090509 2.803566 2.630685 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167194 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012339 35 H 2.152612 4.158870 3.519321 1.086965 2.718531 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754479 3.735702 39 H 3.715920 3.897556 2.124791 3.557360 4.884529 40 H 5.154609 5.039804 3.415750 5.645348 6.465166 41 H 5.586178 5.717901 3.413974 5.322753 6.973968 42 H 4.943881 2.859310 3.756718 6.230380 5.514552 43 H 4.933715 5.328003 7.129709 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010664 45 H 6.334653 6.776584 8.535237 6.906706 4.843738 46 H 4.536224 5.281599 6.177582 4.507741 3.699363 47 H 8.271504 8.665016 10.352885 8.619784 6.853693 48 H 7.009065 7.573946 8.532548 6.864860 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742952 0.000000 19 C 1.380302 2.780238 7.971561 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408852 4.183418 6.832149 4.136900 4.805333 22 C 6.630129 7.218195 1.368531 7.983875 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885406 7.713651 1.466523 9.229000 9.082054 25 C 4.524881 4.138700 7.343669 5.119424 4.769653 26 C 9.089174 9.062414 2.503048 10.450076 10.429770 27 C 8.086095 7.495291 2.473957 9.374123 8.860160 28 C 10.280426 10.050633 3.768628 11.631381 11.428053 29 C 9.401581 8.657412 3.750136 10.671027 10.009294 30 C 10.425301 9.874097 4.258832 11.736599 11.242209 31 C 11.767852 11.088279 5.685661 13.063113 12.444258 32 H 2.762133 3.828102 4.305725 3.979546 4.793991 33 H 4.117596 4.453683 3.625828 5.440116 5.704316 34 H 2.948121 4.201326 4.645726 4.234731 5.203379 35 H 4.561438 3.783873 4.042502 5.577377 4.943094 36 H 3.386650 2.934392 5.317677 4.161645 3.785821 37 H 4.563289 4.567143 4.301581 5.516604 5.516058 38 H 3.950528 2.846106 4.892419 4.996616 4.154607 39 H 3.342941 1.079637 6.516723 3.859827 2.142817 40 H 2.146574 3.859062 8.636181 1.078875 3.402706 41 H 3.828667 2.159468 8.837183 3.391242 1.079588 42 H 3.350075 4.695251 7.061102 4.014611 5.210213 43 H 7.542361 8.249845 2.210084 8.887718 9.511550 44 H 5.392704 4.652207 8.082065 5.858642 5.164944 45 H 9.207293 9.450296 2.733279 10.574882 10.795515 46 H 7.330136 6.545262 2.659115 8.569892 7.894935 47 H 11.206141 11.074277 4.641329 12.567701 12.451902 48 H 9.742659 8.743345 4.614766 10.953847 10.057240 21 22 23 24 25 21 C 0.000000 22 C 6.791830 0.000000 23 C 4.761741 8.799859 0.000000 24 C 7.889481 2.532270 9.736541 0.000000 25 C 2.086654 7.655505 5.204228 8.115819 0.000000 26 C 8.910407 3.019372 11.032937 1.398951 9.209969 27 C 8.126280 3.764534 9.687896 1.398626 8.015488 28 C 9.991192 4.398998 12.128452 2.417414 10.087815 29 C 9.296257 4.943703 10.913606 2.418030 9.005909 30 C 10.170381 5.203059 12.078945 2.792512 9.998605 31 C 11.424555 6.606479 13.343511 4.219360 11.110360 32 H 4.767755 4.222080 4.827318 5.677456 5.908664 33 H 3.239183 3.779416 6.088763 4.654212 3.879718 34 H 2.642704 4.402542 5.188257 5.930532 4.126456 35 H 6.314933 4.844165 5.705711 4.822758 6.493044 36 H 5.973262 5.788578 4.299598 6.342472 6.424442 37 H 6.864157 4.693259 5.910822 5.330226 7.510003 38 H 3.744636 5.589163 5.043350 5.593855 3.222449 39 H 4.669781 7.182503 3.363347 7.317112 4.217493 40 H 4.587831 8.500834 2.156269 9.957261 5.816603 41 H 5.637134 9.353547 2.136792 9.739881 5.278693 42 H 1.077124 6.819297 4.894632 8.231653 3.143079 43 H 7.507749 1.076270 9.767081 2.938355 8.439190 44 H 3.127449 8.503149 5.729773 8.726121 1.077030 45 H 9.004956 2.721327 11.277811 2.156389 9.523179 46 H 7.544299 4.025677 8.785932 2.139168 7.330832 47 H 10.825692 5.057553 13.115255 3.397043 10.980219 48 H 9.665397 5.881908 11.063440 3.397907 9.161382 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491157 8.366736 33 H 5.700661 4.999846 6.807978 6.231109 7.041166 34 H 6.923184 6.443528 8.159171 7.755378 8.530998 35 H 6.172971 4.573603 7.098143 5.754568 6.922992 36 H 7.650989 6.267272 8.691256 7.496013 8.627392 37 H 6.514745 5.462705 7.588476 6.702711 7.674121 38 H 6.891046 5.291614 7.754812 6.369190 7.531029 39 H 8.694447 6.920979 9.574790 7.990992 9.265937 40 H 11.121546 10.208019 12.351317 11.532250 12.544064 41 H 11.112950 9.385154 12.036484 10.454527 11.740960 42 H 9.187421 8.623236 10.347384 9.848511 10.652719 43 H 2.910395 4.307468 4.243380 5.305604 5.282746 44 H 9.823126 8.485909 10.599438 9.368212 10.394071 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358909 3.320354 0.000000 34 H 9.900580 2.562851 1.772888 0.000000 35 H 8.158451 3.051447 4.241226 4.684680 0.000000 36 H 9.896349 2.503584 4.718168 4.514452 1.770872 37 H 8.971605 2.478919 4.893472 4.822192 1.768348 38 H 8.703053 4.021760 2.542108 3.481321 3.451790 39 H 10.411940 4.275008 4.487698 4.651916 3.447659 40 H 13.897050 4.515763 6.118434 4.701824 6.461015 41 H 12.878504 5.762684 6.552194 6.205035 5.489092 42 H 11.953050 4.685817 3.631670 2.541022 6.706782 43 H 6.615913 5.155741 4.595141 5.162640 5.902277 44 H 11.418265 6.842989 4.766721 5.174416 7.102119 45 H 4.570566 6.835340 5.862752 6.895481 6.658336 46 H 4.585395 5.543559 4.556067 5.982330 3.686138 47 H 2.667186 8.938093 7.672344 8.974616 8.124963 48 H 2.667297 8.013400 6.747014 8.315297 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932975 4.791238 0.000000 39 H 3.055449 4.604978 2.384970 0.000000 40 H 4.984589 6.186034 5.968009 4.938623 0.000000 41 H 4.434149 6.199485 4.709913 2.494029 4.285751 42 H 6.207937 6.989141 4.556791 5.337899 4.230148 43 H 6.830525 5.666495 6.564196 8.234046 9.338790 44 H 7.101545 8.264567 3.739659 4.574164 6.584461 45 H 7.986009 6.764725 7.383902 9.193940 11.159227 46 H 5.410236 4.809976 4.430596 5.916713 9.453758 47 H 9.686125 8.518136 8.764750 10.624367 13.251013 48 H 7.716468 7.080953 6.490667 7.973184 11.870879 41 42 43 44 45 41 H 0.000000 42 H 6.128156 0.000000 43 H 10.392408 7.465818 0.000000 44 H 5.474073 4.155702 9.290458 0.000000 45 H 11.551907 9.162403 2.247658 10.213619 0.000000 46 H 8.373072 8.100900 4.775006 7.773824 4.281633 47 H 13.082141 11.136983 4.691917 11.499518 2.448972 48 H 10.396510 10.303186 6.323594 9.415009 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655367167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257172392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003317 -0.000002098 2 9 0.000000496 -0.000003535 -0.000000629 3 9 0.000000301 -0.000000127 -0.000000583 4 8 -0.000000242 0.000001400 0.000000604 5 7 -0.000000568 -0.000001769 0.000002796 6 7 -0.000000073 0.000000006 -0.000001306 7 7 -0.000000753 0.000000370 0.000003903 8 7 -0.000000885 -0.000002199 0.000005291 9 7 -0.000000351 0.000005057 0.000000474 10 6 0.000000156 -0.000000266 0.000000004 11 6 0.000000746 -0.000000882 -0.000001784 12 6 -0.000000046 -0.000002118 0.000001358 13 6 0.000000364 -0.000000154 -0.000000282 14 6 0.000000681 0.000001141 -0.000003093 15 6 0.000000489 -0.000000884 -0.000001905 16 6 0.000000167 -0.000001838 -0.000000495 17 6 -0.000000407 0.000001385 -0.000000264 18 6 0.000000497 -0.000000627 -0.000001467 19 6 -0.000000037 -0.000001906 -0.000000876 20 6 0.000000026 0.000001431 0.000000119 21 6 -0.000001227 -0.000002879 0.000003774 22 6 0.000000436 -0.000002398 -0.000001522 23 6 0.000000126 -0.000000166 -0.000000611 24 6 0.000000198 0.000000567 -0.000000976 25 6 -0.000001153 -0.000001156 0.000005078 26 6 0.000000366 -0.000000045 -0.000000964 27 6 0.000000005 0.000002492 -0.000000612 28 6 0.000000132 0.000001071 -0.000000890 29 6 0.000000069 0.000003682 -0.000000047 30 6 -0.000000049 0.000002905 -0.000000219 31 6 -0.000000632 0.000004093 0.000000314 32 1 0.000000651 -0.000001864 -0.000002467 33 1 -0.000000293 -0.000001664 0.000001642 34 1 -0.000000047 -0.000003234 0.000000863 35 1 0.000000453 0.000002214 -0.000002621 36 1 0.000000642 0.000001307 -0.000003288 37 1 0.000000991 0.000000746 -0.000004510 38 1 -0.000000566 0.000001445 0.000001951 39 1 -0.000000249 0.000002603 0.000000492 40 1 0.000000458 -0.000003113 -0.000001053 41 1 -0.000000173 0.000002693 0.000000265 42 1 -0.000000489 -0.000004393 0.000003141 43 1 0.000000655 -0.000003415 -0.000001602 44 1 -0.000001470 0.000000361 0.000006341 45 1 0.000000379 -0.000001570 -0.000001311 46 1 -0.000000101 0.000003007 -0.000000482 47 1 0.000000079 0.000000478 -0.000000676 48 1 -0.000000366 0.000005064 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000099 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= 5.28D-11 DEPred=-2.06D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.38935861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38594 0.61406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 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0.00000 -0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 -0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D106 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 -0.00000 0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.438471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568450 2.601298 2 9 0 -3.556837 -0.948632 1.732521 3 9 0 -6.924167 -0.956234 -1.508441 4 8 0 -0.782461 0.317868 -1.213059 5 7 0 -2.185517 1.986129 0.811773 6 7 0 1.563811 -1.043260 0.235929 7 7 0 -1.977168 2.728115 -0.296795 8 7 0 -3.799986 3.456471 0.806328 9 7 0 8.661252 0.770469 -1.745186 10 6 0 -1.503146 -0.183676 -0.114878 11 6 0 -0.863789 -1.545505 0.272737 12 6 0 -1.377441 0.813515 1.056467 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773884 -2.473137 -0.935634 15 6 0 0.492090 -1.363910 0.888204 16 6 0 -3.929420 -0.769891 0.444906 17 6 0 -3.407401 -0.218017 -1.795944 18 6 0 2.656646 -0.934455 1.064373 19 6 0 -5.260752 -0.965004 0.137142 20 6 0 -4.734531 -0.403546 -2.158106 21 6 0 -3.281061 2.423672 1.445412 22 6 0 2.397082 -1.182591 2.384953 23 6 0 -5.637961 -0.774183 -1.180002 24 6 0 3.953441 -0.572926 0.482732 25 6 0 -2.970377 3.596938 -0.251952 26 6 0 5.120802 -0.537387 1.252842 27 6 0 4.031237 -0.254656 -0.876976 28 6 0 6.331903 -0.191533 0.686076 29 6 0 5.237735 0.091857 -1.455185 30 6 0 6.396813 0.125697 -0.674843 31 6 0 7.646045 0.481590 -1.265314 32 1 0 -1.518436 -1.986326 1.025281 33 1 0 -0.334416 1.113624 1.139830 34 1 0 -1.701172 0.378217 1.996735 35 1 0 -0.098827 -2.050048 -1.675084 36 1 0 -1.754764 -2.608260 -1.388278 37 1 0 -0.394642 -3.447279 -0.632352 38 1 0 -1.022494 1.255020 -1.303295 39 1 0 -2.679149 0.066380 -2.540514 40 1 0 -5.972093 -1.251212 0.896123 41 1 0 -5.068064 -0.265304 -3.175532 42 1 0 -3.649187 1.970916 2.350781 43 1 0 3.071654 -1.160829 3.223307 44 1 0 -3.091763 4.355836 -1.006493 45 1 0 5.088269 -0.786907 2.303828 46 1 0 3.129394 -0.282522 -1.469869 47 1 0 7.228765 -0.167796 1.287734 48 1 0 5.289339 0.337074 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521006 4.240003 6.279422 0.000000 5 N 4.941977 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335708 8.665805 3.075261 4.854508 7 N 5.853849 4.486863 6.286121 2.841858 1.350139 8 N 7.008937 4.507980 5.881380 4.799397 2.183677 9 N 9.329282 12.819183 15.682565 9.469516 11.210186 10 C 3.787832 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544490 2.883050 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145841 6.360432 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977947 4.289310 16 C 5.209068 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249319 9.920274 4.310739 5.660402 19 C 6.519258 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585652 21 C 5.786124 3.395720 5.781110 4.212468 1.339089 22 C 1.710648 5.994127 10.104229 5.030563 5.789291 23 C 7.460995 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622822 11.064993 5.108620 6.659117 25 C 6.973054 4.994424 6.159757 4.057463 2.083800 26 C 4.693866 8.700612 12.364522 6.454506 7.742414 27 C 4.962487 8.054188 10.995992 4.859261 6.820631 28 C 6.064791 9.972735 13.458235 7.381083 8.792295 29 C 6.276922 9.412151 12.207097 6.029301 7.989495 30 C 6.749111 10.296832 13.390817 7.201985 8.906605 31 C 8.172086 11.684910 14.643003 8.430258 10.160587 32 H 2.789243 2.394176 6.058281 3.295624 4.033730 33 H 3.239403 3.871458 7.397465 2.523898 2.072549 34 H 3.183852 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978225 6.914440 2.507558 5.179716 36 H 4.821291 3.967521 5.428293 3.088414 5.112161 37 H 3.909528 4.672830 7.043262 3.829354 5.900394 38 H 5.132302 4.527158 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937039 2.573825 2.602957 5.817468 4.982534 41 H 8.298028 5.180707 2.588764 4.749503 5.410788 42 H 5.647604 2.985722 5.846990 4.863296 2.123937 43 H 2.442976 6.797379 11.061091 6.059876 6.584579 44 H 7.926612 5.987978 6.569427 4.656258 3.121360 45 H 4.423412 8.665473 12.603996 6.932135 7.926154 46 H 4.890312 7.443433 10.076184 3.965984 6.212966 47 H 6.762499 10.822974 14.448035 8.406520 9.669262 48 H 7.097244 9.893113 12.322244 6.207983 8.342725 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588682 10.913578 13.000280 0.000000 10 C 3.204400 2.955726 4.401677 10.338438 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573773 2.420059 3.593955 10.422402 1.543450 13 C 4.635001 3.282230 4.147051 11.755469 1.526407 14 C 2.980256 5.376712 6.881277 10.009903 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503997 4.073997 4.243761 12.872227 2.558087 17 C 5.433460 3.601764 4.519713 12.109173 2.540344 18 C 1.375662 6.061306 7.812484 6.845121 4.388413 19 C 6.825727 4.960782 4.704369 14.155467 3.846244 20 C 6.768290 4.568898 4.955903 13.453469 3.829488 21 C 6.079083 2.197296 1.320752 12.471241 3.520475 22 C 2.309125 6.451314 7.900418 7.753214 4.739068 23 C 7.344575 5.142718 5.022160 14.393501 4.310439 24 C 2.447950 6.832032 8.743935 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062897 4.057659 26 C 3.733926 7.965303 9.784208 4.820108 6.772921 27 C 2.819334 6.733086 8.828024 4.820966 5.587059 28 C 4.864440 8.861774 10.769288 3.501764 7.875887 29 C 4.200724 7.768304 9.905325 3.502154 6.878359 30 C 5.055084 8.777189 10.828787 2.586319 7.925821 31 C 6.447672 9.929307 12.006383 1.159471 9.245204 32 H 3.318539 4.917751 5.905713 10.904195 2.133013 33 H 3.012051 2.714610 4.196467 9.453206 2.150165 34 H 3.972549 3.295220 3.911232 11.024322 2.194048 35 H 2.725795 5.315890 7.083624 9.203217 2.808862 36 H 4.012507 5.451394 6.766106 10.956121 2.750177 37 H 3.220055 6.383766 7.831215 10.051717 3.485350 38 H 3.786855 2.023475 4.124483 9.705926 1.926969 39 H 5.190630 3.551321 4.893908 11.390039 2.707253 40 H 7.567625 5.763464 5.185401 15.006615 4.704598 41 H 7.498336 5.176999 5.595966 13.842429 4.699245 42 H 6.382257 3.221592 2.148243 13.029387 3.915000 43 H 3.348409 7.280495 8.624423 7.723953 5.746921 44 H 7.236589 2.096538 2.144005 12.309911 4.891406 45 H 4.094353 8.308972 9.962421 5.620154 7.047041 46 H 2.437113 6.042931 8.196185 5.637911 4.827650 47 H 5.827902 9.779889 11.618967 3.482953 8.843859 48 H 4.827374 7.962423 10.164574 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842440 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396512 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431659 5.994502 5.375215 22 C 3.902108 4.471726 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158043 6.496367 24 C 4.918914 5.538023 6.991659 5.288683 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640080 8.275351 6.579049 4.716045 27 C 5.191282 5.842344 7.011912 5.292852 4.107537 28 C 7.333627 7.783399 9.376164 7.637269 5.959760 29 C 6.549448 7.112647 8.277420 6.556577 5.489251 30 C 7.510471 7.994345 9.381566 7.631569 6.287114 31 C 8.882117 9.323312 10.679007 8.929407 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012350 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645335 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756704 6.230369 5.514560 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776626 8.535250 6.906687 4.843737 46 H 4.536222 5.281594 6.177568 4.507747 3.699362 47 H 8.271501 8.665058 10.352895 8.619765 6.853692 48 H 7.009063 7.573952 8.532536 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183404 6.832172 4.136891 4.805318 22 C 6.630138 7.218194 1.368531 7.983885 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885412 7.713646 1.466523 9.229004 9.082047 25 C 4.524883 4.138694 7.343679 5.119427 4.769648 26 C 9.089188 9.062414 2.503048 10.450087 10.429769 27 C 8.086092 7.495277 2.473957 9.374118 8.860144 28 C 10.280438 10.050630 3.768628 11.631391 11.428049 29 C 9.401579 8.657397 3.750135 10.671022 10.009277 30 C 10.425306 9.874088 4.258832 11.736600 11.242197 31 C 11.767856 11.088268 5.685660 13.063114 12.444245 32 H 2.762136 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625848 5.440117 5.704315 34 H 2.948121 4.201325 4.645749 4.234730 5.203377 35 H 4.561426 3.783862 4.042500 5.577361 4.943080 36 H 3.386635 2.934393 5.317674 4.161629 3.785817 37 H 4.563282 4.567143 4.301571 5.516597 5.516056 38 H 3.950530 2.846106 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350061 4.695233 7.061130 4.014594 5.210192 43 H 7.542372 8.249844 2.210084 8.887730 9.511552 44 H 5.392709 4.652203 8.082072 5.858648 5.164942 45 H 9.207312 9.450301 2.733279 10.574899 10.795519 46 H 7.330126 6.545241 2.659115 8.569879 7.894913 47 H 11.206157 11.074277 4.641329 12.567714 12.451902 48 H 9.742651 8.743324 4.614765 10.953835 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761728 8.799865 0.000000 24 C 7.889511 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204227 8.115836 0.000000 26 C 8.910458 3.019374 11.032941 1.398951 9.210007 27 C 8.126292 3.764533 9.687885 1.398626 8.015487 28 C 9.991245 4.399000 12.128453 2.417414 10.087856 29 C 9.296274 4.943702 10.913593 2.418030 9.005913 30 C 10.170419 5.203059 12.078938 2.792512 9.998630 31 C 11.424595 6.606479 13.343503 4.219359 11.110388 32 H 4.767750 4.222082 4.827323 5.677456 5.908663 33 H 3.239186 3.779420 6.088763 4.654240 3.879717 34 H 2.642705 4.402558 5.188256 5.930559 4.126456 35 H 6.314925 4.844166 5.705694 4.822752 6.493040 36 H 5.973251 5.788578 4.299586 6.342466 6.424441 37 H 6.864152 4.693257 5.910817 5.330210 7.510001 38 H 3.744631 5.589152 5.043352 5.593855 3.222445 39 H 4.669767 7.182497 3.363347 7.317102 4.217484 40 H 4.587825 8.500847 2.156269 9.957268 5.816608 41 H 5.637117 9.353546 2.136792 9.739871 5.278686 42 H 1.077124 6.819322 4.894611 8.231689 3.143079 43 H 7.507766 1.076271 9.767089 2.938355 8.439189 44 H 3.127448 8.503147 5.729776 8.726134 1.077030 45 H 9.005020 2.721330 11.277821 2.156389 9.523229 46 H 7.544289 4.025675 8.785913 2.139168 7.330808 47 H 10.825757 5.057555 13.115261 3.397043 10.980271 48 H 9.665403 5.881907 11.063421 3.397907 9.161374 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700703 4.999861 6.808020 6.231130 7.041199 34 H 6.923225 6.443543 8.159212 7.755398 8.531029 35 H 6.172959 4.573602 7.098129 5.754564 6.922982 36 H 7.650977 6.267271 8.691243 7.496009 8.627382 37 H 6.514718 5.462699 7.588448 6.702702 7.674101 38 H 6.891056 5.291603 7.754823 6.369183 7.531032 39 H 8.694442 6.920960 9.574782 7.990972 9.265923 40 H 11.121561 10.208016 12.351330 11.532247 12.544068 41 H 11.112944 9.385134 12.036474 10.454504 11.740943 42 H 9.187479 8.623253 10.347444 9.848534 10.652763 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823159 8.485902 10.599474 9.368212 10.394092 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358944 3.320349 0.000000 34 H 9.900612 2.562846 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971583 2.478920 4.893474 4.822193 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451791 39 H 10.411924 4.275015 4.487697 4.651915 3.447651 40 H 13.897053 4.515765 6.118435 4.701824 6.460998 41 H 12.878484 5.762691 6.552192 6.205033 5.489078 42 H 11.953096 4.685810 3.631675 2.541024 6.706773 43 H 6.615914 5.155743 4.595141 5.162655 5.902279 44 H 11.418288 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862800 6.895530 6.658321 46 H 4.585395 5.543559 4.556066 5.982332 3.686146 47 H 2.667185 8.938090 7.672393 8.974664 8.124947 48 H 2.667297 8.013399 6.747027 8.315309 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055460 4.604981 2.384969 0.000000 40 H 4.984569 6.186025 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207919 6.989133 4.556786 5.337882 4.230133 43 H 6.830526 5.666495 6.564183 8.234039 9.338807 44 H 7.101547 8.264566 3.739656 4.574156 6.584470 45 H 7.985993 6.764691 7.383917 9.193940 11.159248 46 H 5.410242 4.809984 4.430571 5.916687 9.453748 47 H 9.686109 8.518103 8.764765 10.624362 13.251030 48 H 7.716468 7.080950 6.490653 7.973159 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392407 7.465845 0.000000 44 H 5.474069 4.155702 9.290453 0.000000 45 H 11.551907 9.162474 2.247665 10.213666 0.000000 46 H 8.373046 8.100896 4.775003 7.773795 4.281633 47 H 13.082135 11.137055 4.691922 11.499567 2.448972 48 H 10.396481 10.303197 6.323592 9.414994 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652492273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254297413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1267 573. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000003311 -0.000001995 2 9 0.000000375 -0.000003453 -0.000000972 3 9 0.000000088 -0.000000146 -0.000000637 4 8 -0.000000191 0.000001398 0.000000631 5 7 -0.000000693 -0.000001788 0.000003093 6 7 0.000000470 0.000000221 -0.000001433 7 7 -0.000000864 -0.000000308 0.000004027 8 7 -0.000000998 -0.000002313 0.000005182 9 7 -0.000000374 0.000005108 0.000000476 10 6 -0.000000082 -0.000000315 -0.000000006 11 6 0.000000404 -0.000000627 -0.000001946 12 6 -0.000000239 -0.000001822 0.000001330 13 6 -0.000000061 -0.000000332 -0.000000097 14 6 0.000000668 0.000000996 -0.000003176 15 6 0.000000463 -0.000001083 -0.000001700 16 6 0.000000308 -0.000001841 -0.000000626 17 6 -0.000000009 0.000001352 0.000000216 18 6 0.000000327 -0.000000623 -0.000001287 19 6 0.000000391 -0.000001835 -0.000000696 20 6 -0.000000084 0.000001441 -0.000000110 21 6 -0.000000579 -0.000003040 0.000003616 22 6 0.000000539 -0.000002467 -0.000001745 23 6 0.000000105 -0.000000193 -0.000000398 24 6 0.000000178 0.000000578 -0.000000929 25 6 -0.000001290 -0.000000524 0.000005199 26 6 0.000000178 -0.000000093 -0.000001000 27 6 -0.000000015 0.000002437 -0.000000506 28 6 0.000000066 0.000001059 -0.000000593 29 6 -0.000000189 0.000003606 -0.000000165 30 6 -0.000000091 0.000002946 -0.000000257 31 6 -0.000000342 0.000004095 0.000000212 32 1 0.000000682 -0.000001871 -0.000002432 33 1 -0.000000270 -0.000001652 0.000001675 34 1 0.000000020 -0.000003252 0.000000769 35 1 0.000000491 0.000002241 -0.000002637 36 1 0.000000689 0.000001331 -0.000003251 37 1 0.000001009 0.000000723 -0.000004500 38 1 -0.000000525 0.000001436 0.000001917 39 1 -0.000000255 0.000002593 0.000000413 40 1 0.000000424 -0.000003097 -0.000001097 41 1 -0.000000211 0.000002706 0.000000149 42 1 -0.000000448 -0.000004312 0.000003059 43 1 0.000000559 -0.000003408 -0.000001714 44 1 -0.000001478 0.000000393 0.000006272 45 1 0.000000403 -0.000001505 -0.000001354 46 1 -0.000000050 0.000002962 -0.000000499 47 1 0.000000135 0.000000542 -0.000000652 48 1 -0.000000335 0.000005048 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 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= -9.82D-11 DEPred=-3.44D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.50849432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.225312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568472 2.601285 2 9 0 -3.556830 -0.948628 1.732523 3 9 0 -6.924178 -0.956222 -1.508421 4 8 0 -0.782465 0.317861 -1.213072 5 7 0 -2.185505 1.986126 0.811770 6 7 0 1.563809 -1.043264 0.235922 7 7 0 -1.977165 2.728109 -0.296802 8 7 0 -3.799965 3.456478 0.806342 9 7 0 8.661253 0.770489 -1.745166 10 6 0 -1.503147 -0.183680 -0.114887 11 6 0 -0.863792 -1.545511 0.272724 12 6 0 -1.377431 0.813509 1.056458 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773887 -2.473141 -0.935650 15 6 0 0.492088 -1.363921 0.888193 16 6 0 -3.929419 -0.769887 0.444910 17 6 0 -3.407410 -0.218018 -1.795943 18 6 0 2.656642 -0.934462 1.064368 19 6 0 -5.260754 -0.964996 0.137154 20 6 0 -4.734543 -0.403543 -2.158098 21 6 0 -3.281039 2.423676 1.445421 22 6 0 2.397077 -1.182608 2.384946 23 6 0 -5.637969 -0.774175 -1.179989 24 6 0 3.953438 -0.572927 0.482732 25 6 0 -2.970369 3.596939 -0.251948 26 6 0 5.120791 -0.537355 1.252853 27 6 0 4.031243 -0.254682 -0.876981 28 6 0 6.331893 -0.191497 0.686092 29 6 0 5.237742 0.091835 -1.455186 30 6 0 6.396812 0.125707 -0.674833 31 6 0 7.646045 0.481605 -1.265298 32 1 0 -1.518439 -1.986334 1.025267 33 1 0 -0.334405 1.113615 1.139815 34 1 0 -1.701158 0.378212 1.996728 35 1 0 -0.098826 -2.050052 -1.675097 36 1 0 -1.754766 -2.608259 -1.388296 37 1 0 -0.394649 -3.447285 -0.632369 38 1 0 -1.022498 1.255014 -1.303307 39 1 0 -2.679161 0.066376 -2.540517 40 1 0 -5.972091 -1.251200 0.896138 41 1 0 -5.068080 -0.265301 -3.175523 42 1 0 -3.649157 1.970924 2.350795 43 1 0 3.071647 -1.160852 3.223301 44 1 0 -3.091759 4.355836 -1.006489 45 1 0 5.088251 -0.786851 2.303844 46 1 0 3.129407 -0.282573 -1.469883 47 1 0 7.228748 -0.167734 1.287759 48 1 0 5.289353 0.337030 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431862 0.000000 3 F 8.722095 4.673628 0.000000 4 O 4.521013 4.240003 6.279423 0.000000 5 N 4.941978 3.367655 6.041168 2.975166 0.000000 6 N 2.557707 5.335702 8.665808 3.075264 4.854499 7 N 5.853855 4.486858 6.286116 2.841857 1.350139 8 N 7.008935 4.507980 5.881390 4.799401 2.183677 9 N 9.329282 12.819174 15.682577 9.469520 11.210167 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544491 2.883049 6.362150 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145848 6.360439 2.804769 4.993115 15 C 1.743645 4.156814 7.804548 2.977951 4.289307 16 C 5.209060 1.352301 3.580335 3.719599 3.281985 17 C 6.196667 3.606410 3.604895 2.741759 3.626496 18 C 2.533757 6.249310 9.920274 4.310743 5.660391 19 C 6.519249 2.334272 2.339866 4.850144 4.315250 20 C 7.350509 4.101348 2.349901 4.127035 4.585655 21 C 5.786119 3.395722 5.781121 4.212471 1.339089 22 C 1.710648 5.994115 10.104224 5.030569 5.789284 23 C 7.460988 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622812 11.064996 5.108624 6.659102 25 C 6.973057 4.994421 6.159757 4.057466 2.083801 26 C 4.693865 8.700594 12.364520 6.454504 7.742382 27 C 4.962488 8.054187 10.996004 4.859274 6.820634 28 C 6.064790 9.972718 13.458236 7.381082 8.792264 29 C 6.276922 9.412150 12.207111 6.029312 7.989495 30 C 6.749111 10.296823 13.390826 7.201989 8.906588 31 C 8.172086 11.684901 14.643014 8.430263 10.160570 32 H 2.789241 2.394177 6.058277 3.295624 4.033732 33 H 3.239409 3.871457 7.397465 2.523898 2.072550 34 H 3.183847 2.296482 6.430141 3.339229 2.055263 35 H 4.385289 4.978233 6.914454 2.507557 5.179717 36 H 4.821290 3.967533 5.428303 3.088406 5.112161 37 H 3.909525 4.672835 7.043266 3.829353 5.900394 38 H 5.132310 4.527156 6.305669 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894479 40 H 6.937028 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410792 42 H 5.647594 2.985728 5.847007 4.863300 2.123937 43 H 2.442975 6.797365 11.061084 6.059883 6.584573 44 H 7.926616 5.987973 6.569424 4.656260 3.121360 45 H 4.423410 8.665449 12.603988 6.932128 7.926110 46 H 4.890314 7.443440 10.076202 3.966008 6.212988 47 H 6.762498 10.822953 14.448033 8.406515 9.669221 48 H 7.097245 9.893116 12.322264 6.207999 8.342736 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588683 10.913568 13.000257 0.000000 10 C 3.204398 2.955724 4.401680 10.338436 0.000000 11 C 2.479284 4.452841 5.824582 10.008107 1.553577 12 C 3.573763 2.420059 3.593955 10.422386 1.543451 13 C 4.635002 3.282226 4.147058 11.755472 1.526407 14 C 2.980260 5.376710 6.881284 10.009910 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503995 4.073991 4.243766 12.872226 2.558087 17 C 5.433463 3.601762 4.519724 12.109184 2.540344 18 C 1.375662 6.061302 7.812471 6.845122 4.388412 19 C 6.825726 4.960776 4.704375 14.155469 3.846244 20 C 6.768295 4.568895 4.955916 13.453483 3.829488 21 C 6.079072 2.197296 1.320752 12.471215 3.520479 22 C 2.309125 6.451315 7.900407 7.753213 4.739067 23 C 7.344577 5.142713 5.022171 14.393510 4.310439 24 C 2.447950 6.832025 8.743917 5.378830 5.502997 25 C 6.506017 1.320352 1.352012 12.062882 4.057660 26 C 3.733927 7.965279 9.784169 4.820108 6.772913 27 C 2.819334 6.733098 8.828029 4.820966 5.587065 28 C 4.864441 8.861750 10.769249 3.501764 7.875879 29 C 4.200724 7.768313 9.905326 3.502154 6.878364 30 C 5.055085 8.777180 10.828766 2.586319 7.925819 31 C 6.447673 9.929297 12.006361 1.159471 9.245202 32 H 3.318539 4.917750 5.905717 10.904196 2.133013 33 H 3.012036 2.714612 4.196465 9.453185 2.150165 34 H 3.972536 3.295220 3.911231 11.024301 2.194048 35 H 2.725797 5.315889 7.083632 9.203225 2.808863 36 H 4.012510 5.451389 6.766114 10.956128 2.750175 37 H 3.220063 6.383764 7.831220 10.051731 3.485350 38 H 3.786857 2.023475 4.124487 9.705927 1.926968 39 H 5.190636 3.551321 4.893921 11.390054 2.707253 40 H 7.567623 5.763458 5.185405 15.006614 4.704598 41 H 7.498342 5.176997 5.595981 13.842448 4.699246 42 H 6.382243 3.221592 2.148243 13.029356 3.915006 43 H 3.348408 7.280498 8.624412 7.723952 5.746921 44 H 7.236586 2.096538 2.144005 12.309900 4.891406 45 H 4.094355 8.308935 9.962366 5.620154 7.047028 46 H 2.437112 6.042963 8.196212 5.637911 4.827665 47 H 5.827903 9.779855 11.618915 3.482954 8.843848 48 H 4.827374 7.962444 10.164590 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842447 4.483202 17 C 3.537177 3.649802 1.392184 3.572272 4.870705 18 C 3.659718 4.396500 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853595 5.815358 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792990 2.523421 3.431667 5.994509 5.375210 22 C 3.902107 4.471719 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158050 6.496366 24 C 4.918915 5.538009 6.991659 5.288688 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147541 6.640053 8.275345 6.579061 4.716045 27 C 5.191283 5.842343 7.011921 5.292851 4.107538 28 C 7.333628 7.783373 9.376160 7.637280 5.959760 29 C 6.549450 7.112643 8.277429 6.556577 5.489252 30 C 7.510473 7.994329 9.381569 7.631576 6.287114 31 C 8.882119 9.323295 10.679010 8.929415 7.695622 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167195 2.623850 34 H 2.715526 1.085537 2.893332 4.193910 3.012342 35 H 2.152612 4.158871 3.519319 1.086965 2.718531 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754480 3.735701 39 H 3.715921 3.897555 2.124791 3.557360 4.884528 40 H 5.154609 5.039804 3.415750 5.645345 6.465167 41 H 5.586178 5.717900 3.413973 5.322752 6.973968 42 H 4.943881 2.859310 3.756715 6.230378 5.514554 43 H 4.933715 5.328003 7.129709 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776590 8.535239 6.906704 4.843738 46 H 4.536223 5.281608 6.177584 4.507737 3.699363 47 H 8.271503 8.665025 10.352887 8.619781 6.853693 48 H 7.009064 7.573957 8.532550 6.864855 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742952 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408851 4.183415 6.832156 4.136899 4.805330 22 C 6.630130 7.218195 1.368531 7.983877 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885408 7.713651 1.466523 9.229002 9.082054 25 C 4.524882 4.138698 7.343673 5.119425 4.769651 26 C 9.089177 9.062414 2.503048 10.450078 10.429770 27 C 8.086097 7.495291 2.473957 9.374125 8.860159 28 C 10.280429 10.050633 3.768628 11.631384 11.428053 29 C 9.401584 8.657412 3.750136 10.671029 10.009294 30 C 10.425304 9.874098 4.258832 11.736601 11.242208 31 C 11.767855 11.088279 5.685660 13.063115 12.444257 32 H 2.762134 3.828104 4.305725 3.979547 4.793993 33 H 4.117596 4.453682 3.625834 5.440116 5.704316 34 H 2.948121 4.201326 4.645732 4.234730 5.203378 35 H 4.561435 3.783871 4.042501 5.577373 4.943091 36 H 3.386646 2.934392 5.317676 4.161641 3.785820 37 H 4.563287 4.567143 4.301578 5.516602 5.516057 38 H 3.950529 2.846106 4.892419 4.996617 4.154607 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636183 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350073 4.695248 7.061109 4.014608 5.210209 43 H 7.542363 8.249845 2.210084 8.887720 9.511550 44 H 5.392706 4.652206 8.082068 5.858644 5.164943 45 H 9.207296 9.450296 2.733279 10.574885 10.795515 46 H 7.330138 6.545262 2.659115 8.569893 7.894934 47 H 11.206145 11.074277 4.641328 12.567704 12.451902 48 H 9.742661 8.743345 4.614766 10.953848 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761739 8.799860 0.000000 24 C 7.889491 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204228 8.115827 0.000000 26 C 8.910418 3.019372 11.032938 1.398951 9.209977 27 C 8.126292 3.764534 9.687896 1.398626 8.015498 28 C 9.991205 4.398998 12.128453 2.417414 10.087826 29 C 9.296271 4.943703 10.913606 2.418031 9.005921 30 C 10.170396 5.203059 12.078945 2.792512 9.998618 31 C 11.424571 6.606479 13.343511 4.219359 11.110375 32 H 4.767754 4.222081 4.827319 5.677456 5.908664 33 H 3.239184 3.779415 6.088763 4.654222 3.879718 34 H 2.642705 4.402545 5.188256 5.930541 4.126456 35 H 6.314931 4.844166 5.705707 4.822756 6.493043 36 H 5.973260 5.788578 4.299595 6.342470 6.424442 37 H 6.864156 4.693260 5.910821 5.330220 7.510002 38 H 3.744635 5.589159 5.043351 5.593858 3.222448 39 H 4.669778 7.182502 3.363347 7.317111 4.217490 40 H 4.587831 8.500837 2.156269 9.957264 5.816605 41 H 5.637130 9.353547 2.136792 9.739880 5.278691 42 H 1.077124 6.819301 4.894628 8.231664 3.143079 43 H 7.507751 1.076270 9.767082 2.938355 8.439188 44 H 3.127449 8.503147 5.729774 8.726127 1.077030 45 H 9.004965 2.721327 11.277812 2.156389 9.523184 46 H 7.544309 4.025677 8.785931 2.139168 7.330842 47 H 10.825705 5.057553 13.115257 3.397043 10.980229 48 H 9.665412 5.881908 11.063440 3.397907 9.161396 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700670 4.999858 6.807988 6.231123 7.041178 34 H 6.923193 6.443538 8.159182 7.755389 8.531009 35 H 6.172969 4.573599 7.098140 5.754564 6.922989 36 H 7.650987 6.267269 8.691253 7.496010 8.627388 37 H 6.514740 5.462698 7.588469 6.702703 7.674114 38 H 6.891048 5.291619 7.754815 6.369196 7.531034 39 H 8.694446 6.920978 9.574789 7.990992 9.265937 40 H 11.121549 10.208021 12.351321 11.532252 12.544066 41 H 11.112949 9.385152 12.036482 10.454525 11.740958 42 H 9.187433 8.623248 10.347399 9.848525 10.652734 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823132 8.485918 10.599447 9.368225 10.394084 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358923 3.320353 0.000000 34 H 9.900592 2.562850 1.772888 0.000000 35 H 8.158447 3.051447 4.241228 4.684680 0.000000 36 H 9.896345 2.503583 4.718169 4.514451 1.770872 37 H 8.971596 2.478919 4.893472 4.822192 1.768348 38 H 8.703059 4.021760 2.542108 3.481320 3.451790 39 H 10.411939 4.275010 4.487698 4.651916 3.447658 40 H 13.897052 4.515763 6.118434 4.701824 6.461011 41 H 12.878502 5.762686 6.552193 6.205034 5.489089 42 H 11.953066 4.685816 3.631671 2.541023 6.706781 43 H 6.615913 5.155741 4.595139 5.162642 5.902278 44 H 11.418279 6.842989 4.766721 5.174416 7.102118 45 H 4.570566 6.835340 5.862758 6.895489 6.658335 46 H 4.585395 5.543559 4.556079 5.982339 3.686134 47 H 2.667186 8.938092 7.672354 8.974626 8.124961 48 H 2.667297 8.013399 6.747028 8.315308 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932978 4.791238 0.000000 39 H 3.055452 4.604979 2.384970 0.000000 40 H 4.984584 6.186031 5.968010 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207933 6.989140 4.556789 5.337896 4.230146 43 H 6.830526 5.666496 6.564192 8.234044 9.338793 44 H 7.101545 8.264567 3.739658 4.574161 6.584464 45 H 7.986007 6.764721 7.383902 9.193939 11.159231 46 H 5.410233 4.809969 4.430602 5.916712 9.453759 47 H 9.686122 8.518130 8.764753 10.624366 13.251016 48 H 7.716464 7.080944 6.490674 7.973183 11.870880 41 42 43 44 45 41 H 0.000000 42 H 6.128151 0.000000 43 H 10.392407 7.465822 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551907 9.162414 2.247658 10.213624 0.000000 46 H 8.373070 8.100911 4.775006 7.773833 4.281633 47 H 13.082140 11.136998 4.691918 11.499527 2.448972 48 H 10.396508 10.303201 6.323594 9.415023 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653349944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255155167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2311 1744. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003289 -0.000002054 2 9 0.000000464 -0.000003510 -0.000000719 3 9 0.000000225 -0.000000131 -0.000000600 4 8 -0.000000262 0.000001416 0.000000591 5 7 -0.000000570 -0.000001763 0.000002896 6 7 0.000000120 0.000000083 -0.000001349 7 7 -0.000000935 -0.000000108 0.000003911 8 7 -0.000001151 -0.000002327 0.000005107 9 7 -0.000000429 0.000005053 0.000000513 10 6 0.000000057 -0.000000300 0.000000063 11 6 0.000000589 -0.000000783 -0.000001849 12 6 -0.000000150 -0.000001969 0.000001364 13 6 0.000000237 -0.000000213 -0.000000240 14 6 0.000000674 0.000001096 -0.000003110 15 6 0.000000473 -0.000000976 -0.000001869 16 6 0.000000217 -0.000001817 -0.000000604 17 6 -0.000000241 0.000001365 -0.000000052 18 6 0.000000410 -0.000000596 -0.000001399 19 6 0.000000091 -0.000001879 -0.000000840 20 6 -0.000000014 0.000001432 0.000000043 21 6 -0.000000809 -0.000002929 0.000003744 22 6 0.000000492 -0.000002470 -0.000001583 23 6 0.000000137 -0.000000180 -0.000000501 24 6 0.000000179 0.000000586 -0.000000989 25 6 -0.000000995 -0.000000714 0.000005286 26 6 0.000000292 -0.000000070 -0.000000988 27 6 -0.000000036 0.000002462 -0.000000533 28 6 0.000000111 0.000001060 -0.000000683 29 6 -0.000000137 0.000003639 -0.000000145 30 6 -0.000000128 0.000002891 -0.000000148 31 6 -0.000000263 0.000004175 0.000000142 32 1 0.000000666 -0.000001871 -0.000002446 33 1 -0.000000304 -0.000001669 0.000001646 34 1 -0.000000007 -0.000003223 0.000000812 35 1 0.000000468 0.000002224 -0.000002628 36 1 0.000000663 0.000001314 -0.000003277 37 1 0.000000999 0.000000732 -0.000004509 38 1 -0.000000536 0.000001455 0.000001911 39 1 -0.000000252 0.000002598 0.000000463 40 1 0.000000452 -0.000003103 -0.000001075 41 1 -0.000000190 0.000002697 0.000000218 42 1 -0.000000487 -0.000004361 0.000003126 43 1 0.000000622 -0.000003418 -0.000001642 44 1 -0.000001492 0.000000377 0.000006300 45 1 0.000000392 -0.000001545 -0.000001315 46 1 -0.000000069 0.000002983 -0.000000490 47 1 0.000000109 0.000000512 -0.000000677 48 1 -0.000000337 0.000005062 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001869 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 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 2.68D-11 DEPred=-6.23D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.20822573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.753085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568440 2.601300 2 9 0 -3.556839 -0.948637 1.732519 3 9 0 -6.924164 -0.956238 -1.508449 4 8 0 -0.782461 0.317874 -1.213054 5 7 0 -2.185523 1.986129 0.811778 6 7 0 1.563812 -1.043258 0.235930 7 7 0 -1.977172 2.728118 -0.296788 8 7 0 -3.799997 3.456466 0.806329 9 7 0 8.661256 0.770454 -1.745192 10 6 0 -1.503147 -0.183673 -0.114875 11 6 0 -0.863788 -1.545501 0.272739 12 6 0 -1.377445 0.813516 1.056472 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773882 -2.473133 -0.935633 15 6 0 0.492092 -1.363906 0.888206 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407399 -0.218013 -1.795944 18 6 0 2.656647 -0.934452 1.064373 19 6 0 -5.260751 -0.965009 0.137137 20 6 0 -4.734528 -0.403544 -2.158109 21 6 0 -3.281072 2.423667 1.445413 22 6 0 2.397083 -1.182583 2.384954 23 6 0 -5.637958 -0.774186 -1.180007 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970384 3.596939 -0.251947 26 6 0 5.120804 -0.537384 1.252841 27 6 0 4.031239 -0.254661 -0.876978 28 6 0 6.331906 -0.191535 0.686073 29 6 0 5.237738 0.091848 -1.455189 30 6 0 6.396816 0.125690 -0.674847 31 6 0 7.646049 0.481579 -1.265319 32 1 0 -1.518434 -1.986324 1.025283 33 1 0 -0.334421 1.113627 1.139838 34 1 0 -1.701178 0.378217 1.996739 35 1 0 -0.098826 -2.050041 -1.675084 36 1 0 -1.754762 -2.608257 -1.388276 37 1 0 -0.394637 -3.447274 -0.632352 38 1 0 -1.022495 1.255026 -1.303289 39 1 0 -2.679146 0.066387 -2.540512 40 1 0 -5.972093 -1.251220 0.896116 41 1 0 -5.068059 -0.265299 -3.175535 42 1 0 -3.649201 1.970908 2.350779 43 1 0 3.071655 -1.160819 3.223308 44 1 0 -3.091769 4.355838 -1.006487 45 1 0 5.088271 -0.786900 2.303828 46 1 0 3.129397 -0.282530 -1.469871 47 1 0 7.228767 -0.167795 1.287732 48 1 0 5.289342 0.337060 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521003 4.240003 6.279422 0.000000 5 N 4.941974 3.367658 6.041166 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075261 4.854514 7 N 5.853844 4.486866 6.286123 2.841858 1.350139 8 N 7.008935 4.507980 5.881375 4.799395 2.183677 9 N 9.329282 12.819189 15.682565 9.469519 11.210200 10 C 3.787830 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384610 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822972 14 C 3.954013 4.145838 6.360429 2.804774 4.993114 15 C 1.743645 4.156820 7.804549 2.977945 4.289311 16 C 5.209069 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310738 5.660407 19 C 6.519260 2.334272 2.339866 4.850144 4.315250 20 C 7.350513 4.101348 2.349901 4.127034 4.585650 21 C 5.786123 3.395720 5.781105 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030560 5.789292 23 C 7.460996 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622826 11.064993 5.108620 6.659125 25 C 6.973050 4.994426 6.159756 4.057462 2.083800 26 C 4.693867 8.700616 12.364523 6.454506 7.742421 27 C 4.962487 8.054192 10.995991 4.859264 6.820643 28 C 6.064791 9.972739 13.458235 7.381083 8.792304 29 C 6.276922 9.412156 12.207096 6.029304 7.989509 30 C 6.749112 10.296837 13.390817 7.201987 8.906618 31 C 8.172087 11.684915 14.643003 8.430261 10.160601 32 H 2.789244 2.394175 6.058283 3.295625 4.033730 33 H 3.239397 3.871458 7.397464 2.523898 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978223 6.914435 2.507559 5.179716 36 H 4.821293 3.967516 5.428290 3.088417 5.112160 37 H 3.909531 4.672827 7.043261 3.829355 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328691 3.894472 40 H 6.937042 2.573825 2.602958 5.817468 4.982535 41 H 8.298028 5.180707 2.588763 4.749503 5.410786 42 H 5.647604 2.985719 5.846983 4.863294 2.123937 43 H 2.442976 6.797383 11.061093 6.059873 6.584580 44 H 7.926607 5.987980 6.569427 4.656257 3.121360 45 H 4.423412 8.665477 12.603996 6.932133 7.926158 46 H 4.890312 7.443437 10.076183 3.965989 6.212979 47 H 6.762499 10.822978 14.448036 8.406520 9.669270 48 H 7.097244 9.893118 12.322242 6.207988 8.342740 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588683 10.913591 13.000298 0.000000 10 C 3.204402 2.955726 4.401675 10.338442 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573779 2.420059 3.593955 10.422414 1.543450 13 C 4.635002 3.282231 4.147048 11.755471 1.526406 14 C 2.980254 5.376713 6.881275 10.009898 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503998 4.073999 4.243759 12.872230 2.558087 17 C 5.433459 3.601765 4.519707 12.109173 2.540344 18 C 1.375662 6.061308 7.812490 6.845122 4.388415 19 C 6.825728 4.960784 4.704366 14.155469 3.846244 20 C 6.768290 4.568899 4.955897 13.453468 3.829487 21 C 6.079089 2.197296 1.320752 12.471258 3.520474 22 C 2.309125 6.451312 7.900420 7.753214 4.739068 23 C 7.344575 5.142720 5.022155 14.393501 4.310438 24 C 2.447950 6.832038 8.743944 5.378830 5.503002 25 C 6.506027 1.320352 1.352013 12.062912 4.057659 26 C 3.733927 7.965307 9.784217 4.820108 6.772923 27 C 2.819334 6.733097 8.828038 4.820966 5.587063 28 C 4.864440 8.861781 10.769300 3.501763 7.875889 29 C 4.200724 7.768316 9.905341 3.502154 6.878364 30 C 5.055084 8.777200 10.828802 2.586319 7.925824 31 C 6.447672 9.929318 12.006400 1.159471 9.245207 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012058 2.714609 4.196467 9.453220 2.150165 34 H 3.972556 3.295220 3.911232 11.024334 2.194048 35 H 2.725794 5.315890 7.083622 9.203214 2.808861 36 H 4.012506 5.451396 6.766103 10.956117 2.750177 37 H 3.220051 6.383767 7.831213 10.051709 3.485350 38 H 3.786857 2.023475 4.124481 9.705932 1.926969 39 H 5.190629 3.551320 4.893902 11.390038 2.707253 40 H 7.567626 5.763467 5.185400 15.006618 4.704597 41 H 7.498335 5.176999 5.595959 13.842427 4.699245 42 H 6.382264 3.221592 2.148243 13.029406 3.914998 43 H 3.348409 7.280492 8.624426 7.723953 5.746920 44 H 7.236593 2.096538 2.144005 12.309925 4.891406 45 H 4.094353 8.308973 9.962428 5.620154 7.047041 46 H 2.437113 6.042944 8.196199 5.637911 4.827655 47 H 5.827902 9.779894 11.618979 3.482953 8.843861 48 H 4.827374 7.962438 10.164592 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389944 3.842437 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396517 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375216 22 C 3.902108 4.471727 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918914 5.538030 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147540 6.640086 8.275352 6.579047 4.716045 27 C 5.191282 5.842354 7.011914 5.292848 4.107537 28 C 7.333627 7.783407 9.376166 7.637266 5.959760 29 C 6.549448 7.112658 8.277422 6.556572 5.489251 30 C 7.510471 7.994355 9.381568 7.631566 6.287114 31 C 8.882117 9.323322 10.679009 8.929403 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943876 2.859311 3.756699 6.230366 5.514563 43 H 4.933716 5.328009 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776630 8.535251 6.906687 4.843737 46 H 4.536222 5.281605 6.177570 4.507742 3.699362 47 H 8.271501 8.665065 10.352896 8.619764 6.853693 48 H 7.009063 7.573965 8.532539 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408842 4.183399 6.832179 4.136888 4.805312 22 C 6.630140 7.218194 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885415 7.713645 1.466523 9.229006 9.082047 25 C 4.524884 4.138691 7.343683 5.119427 4.769646 26 C 9.089190 9.062413 2.503048 10.450089 10.429768 27 C 8.086095 7.495277 2.473957 9.374119 8.860143 28 C 10.280441 10.050630 3.768628 11.631393 11.428048 29 C 9.401582 8.657397 3.750135 10.671023 10.009276 30 C 10.425309 9.874088 4.258832 11.736602 11.242196 31 C 11.767859 11.088268 5.685660 13.063116 12.444243 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704314 34 H 2.948120 4.201324 4.645756 4.234730 5.203376 35 H 4.561422 3.783859 4.042499 5.577357 4.943076 36 H 3.386631 2.934394 5.317673 4.161624 3.785817 37 H 4.563281 4.567144 4.301568 5.516595 5.516056 38 H 3.950530 2.846106 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350056 4.695227 7.061138 4.014588 5.210185 43 H 7.542374 8.249844 2.210084 8.887733 9.511551 44 H 5.392710 4.652202 8.082074 5.858650 5.164941 45 H 9.207314 9.450300 2.733279 10.574901 10.795518 46 H 7.330128 6.545241 2.659115 8.569880 7.894912 47 H 11.206160 11.074277 4.641329 12.567717 12.451901 48 H 9.742654 8.743324 4.614765 10.953837 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761723 8.799866 0.000000 24 C 7.889521 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204227 8.115843 0.000000 26 C 8.910468 3.019374 11.032941 1.398951 9.210013 27 C 8.126305 3.764533 9.687885 1.398626 8.015498 28 C 9.991257 4.399000 12.128453 2.417414 10.087864 29 C 9.296290 4.943703 10.913593 2.418030 9.005927 30 C 10.170434 5.203059 12.078939 2.792512 9.998642 31 C 11.424611 6.606479 13.343503 4.219359 11.110402 32 H 4.767748 4.222083 4.827325 5.677456 5.908663 33 H 3.239187 3.779420 6.088762 4.654249 3.879716 34 H 2.642706 4.402562 5.188255 5.930568 4.126456 35 H 6.314923 4.844167 5.705690 4.822750 6.493038 36 H 5.973247 5.788578 4.299583 6.342464 6.424441 37 H 6.864150 4.693257 5.910816 5.330205 7.510000 38 H 3.744630 5.589149 5.043352 5.593857 3.222444 39 H 4.669762 7.182496 3.363348 7.317100 4.217480 40 H 4.587822 8.500850 2.156269 9.957271 5.816610 41 H 5.637111 9.353545 2.136792 9.739869 5.278683 42 H 1.077124 6.819327 4.894604 8.231701 3.143079 43 H 7.507769 1.076271 9.767090 2.938355 8.439188 44 H 3.127448 8.503145 5.729776 8.726139 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523232 46 H 7.544302 4.025675 8.785913 2.139168 7.330821 47 H 10.825769 5.057555 13.115261 3.397043 10.980279 48 H 9.665420 5.881907 11.063420 3.397907 9.161390 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700710 4.999875 6.808029 6.231144 7.041211 34 H 6.923233 6.443554 8.159221 7.755409 8.531040 35 H 6.172958 4.573598 7.098128 5.754560 6.922979 36 H 7.650975 6.267268 8.691241 7.496006 8.627379 37 H 6.514714 5.462691 7.588443 6.702693 7.674094 38 H 6.891056 5.291608 7.754825 6.369189 7.531036 39 H 8.694440 6.920959 9.574781 7.990971 9.265922 40 H 11.121564 10.208018 12.351333 11.532249 12.544071 41 H 11.112942 9.385132 12.036472 10.454502 11.740940 42 H 9.187491 8.623267 10.347458 9.848550 10.652779 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823164 8.485913 10.599481 9.368225 10.394103 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358957 3.320348 0.000000 34 H 9.900624 2.562845 1.772888 0.000000 35 H 8.158437 3.051447 4.241236 4.684682 0.000000 36 H 9.896335 2.503582 4.718173 4.514447 1.770872 37 H 8.971575 2.478920 4.893475 4.822193 1.768347 38 H 8.703063 4.021760 2.542106 3.481320 3.451792 39 H 10.411923 4.275017 4.487696 4.651914 3.447649 40 H 13.897056 4.515765 6.118435 4.701824 6.460994 41 H 12.878482 5.762694 6.552191 6.205032 5.489074 42 H 11.953114 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595140 5.162658 5.902280 44 H 11.418301 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835338 5.862804 6.895536 6.658321 46 H 4.585395 5.543559 4.556081 5.982343 3.686140 47 H 2.667185 8.938090 7.672401 8.974672 8.124946 48 H 2.667297 8.013398 6.747043 8.315321 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055463 4.604983 2.384969 0.000000 40 H 4.984564 6.186022 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207913 6.989130 4.556784 5.337877 4.230128 43 H 6.830526 5.666496 6.564179 8.234037 9.338810 44 H 7.101548 8.264566 3.739656 4.574153 6.584472 45 H 7.985992 6.764690 7.383915 9.193938 11.159251 46 H 5.410238 4.809975 4.430579 5.916687 9.453749 47 H 9.686107 8.518098 8.764766 10.624360 13.251033 48 H 7.716464 7.080940 6.490662 7.973158 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392406 7.465851 0.000000 44 H 5.474067 4.155701 9.290451 0.000000 45 H 11.551906 9.162484 2.247665 10.213667 0.000000 46 H 8.373045 8.100910 4.775004 7.773808 4.281633 47 H 13.082133 11.137069 4.691922 11.499572 2.448972 48 H 10.396478 10.303214 6.323593 9.415011 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651225807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253030915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003330 -0.000002012 2 9 0.000000364 -0.000003440 -0.000000973 3 9 0.000000107 -0.000000146 -0.000000613 4 8 -0.000000157 0.000001357 0.000000661 5 7 -0.000000573 -0.000001869 0.000003135 6 7 0.000000526 0.000000248 -0.000001408 7 7 -0.000000896 -0.000000255 0.000003990 8 7 -0.000000880 -0.000002255 0.000005135 9 7 -0.000000480 0.000005102 0.000000515 10 6 0.000000002 -0.000000356 -0.000000040 11 6 0.000000370 -0.000000510 -0.000001950 12 6 -0.000000242 -0.000001835 0.000001334 13 6 -0.000000082 -0.000000325 -0.000000100 14 6 0.000000682 0.000000955 -0.000003194 15 6 0.000000496 -0.000001111 -0.000001692 16 6 0.000000244 -0.000001894 -0.000000575 17 6 -0.000000037 0.000001346 0.000000188 18 6 0.000000287 -0.000000618 -0.000001351 19 6 0.000000417 -0.000001818 -0.000000703 20 6 -0.000000115 0.000001422 -0.000000082 21 6 -0.000000651 -0.000002997 0.000003643 22 6 0.000000587 -0.000002475 -0.000001755 23 6 0.000000091 -0.000000171 -0.000000462 24 6 0.000000196 0.000000593 -0.000000915 25 6 -0.000001420 -0.000000524 0.000005206 26 6 0.000000089 -0.000000120 -0.000001033 27 6 -0.000000047 0.000002411 -0.000000430 28 6 0.000000023 0.000001021 -0.000000367 29 6 -0.000000406 0.000003573 -0.000000269 30 6 -0.000000232 0.000002927 -0.000000188 31 6 0.000000094 0.000004178 0.000000031 32 1 0.000000671 -0.000001869 -0.000002419 33 1 -0.000000279 -0.000001626 0.000001686 34 1 0.000000020 -0.000003269 0.000000763 35 1 0.000000495 0.000002244 -0.000002641 36 1 0.000000694 0.000001334 -0.000003248 37 1 0.000001008 0.000000721 -0.000004506 38 1 -0.000000529 0.000001433 0.000001934 39 1 -0.000000254 0.000002583 0.000000422 40 1 0.000000422 -0.000003095 -0.000001095 41 1 -0.000000206 0.000002707 0.000000144 42 1 -0.000000432 -0.000004325 0.000003070 43 1 0.000000557 -0.000003396 -0.000001715 44 1 -0.000001470 0.000000383 0.000006274 45 1 0.000000419 -0.000001486 -0.000001365 46 1 -0.000000025 0.000002954 -0.000000510 47 1 0.000000181 0.000000564 -0.000000649 48 1 -0.000000305 0.000005058 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000062 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= -3.18D-12 DEPred=-7.75D-12 R= 4.11D-01 Trust test= 4.11D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.96563269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.372157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744613 -1.568491 2.601276 2 9 0 -3.556825 -0.948625 1.732525 3 9 0 -6.924186 -0.956209 -1.508405 4 8 0 -0.782468 0.317855 -1.213081 5 7 0 -2.185494 1.986123 0.811768 6 7 0 1.563807 -1.043268 0.235916 7 7 0 -1.977161 2.728103 -0.296807 8 7 0 -3.799946 3.456484 0.806354 9 7 0 8.661251 0.770509 -1.745151 10 6 0 -1.503146 -0.183685 -0.114894 11 6 0 -0.863794 -1.545518 0.272714 12 6 0 -1.377423 0.813503 1.056451 13 6 0 -2.968402 -0.395094 -0.486711 14 6 0 -0.773890 -2.473145 -0.935662 15 6 0 0.492086 -1.363931 0.888184 16 6 0 -3.929419 -0.769883 0.444913 17 6 0 -3.407417 -0.218018 -1.795943 18 6 0 2.656639 -0.934469 1.064364 19 6 0 -5.260755 -0.964987 0.137162 20 6 0 -4.734552 -0.403539 -2.158092 21 6 0 -3.281020 2.423680 1.445430 22 6 0 2.397072 -1.182623 2.384940 23 6 0 -5.637975 -0.774167 -1.179980 24 6 0 3.953435 -0.572928 0.482732 25 6 0 -2.970360 3.596938 -0.251945 26 6 0 5.120781 -0.537327 1.252862 27 6 0 4.031247 -0.254706 -0.876986 28 6 0 6.331883 -0.191464 0.686105 29 6 0 5.237747 0.091816 -1.455187 30 6 0 6.396810 0.125716 -0.674825 31 6 0 7.646044 0.481620 -1.265286 32 1 0 -1.518442 -1.986341 1.025256 33 1 0 -0.334395 1.113606 1.139804 34 1 0 -1.701147 0.378206 1.996722 35 1 0 -0.098827 -2.050057 -1.675107 36 1 0 -1.754770 -2.608258 -1.388310 37 1 0 -0.394657 -3.447291 -0.632383 38 1 0 -1.022499 1.255007 -1.303316 39 1 0 -2.679169 0.066372 -2.540520 40 1 0 -5.972091 -1.251189 0.896150 41 1 0 -5.068093 -0.265296 -3.175516 42 1 0 -3.649131 1.970931 2.350808 43 1 0 3.071642 -1.160872 3.223296 44 1 0 -3.091754 4.355835 -1.006486 45 1 0 5.088235 -0.786802 2.303858 46 1 0 3.129417 -0.282619 -1.469895 47 1 0 7.228733 -0.167677 1.287780 48 1 0 5.289364 0.336993 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431855 0.000000 3 F 8.722090 4.673628 0.000000 4 O 4.521017 4.240003 6.279423 0.000000 5 N 4.941978 3.367653 6.041169 2.975166 0.000000 6 N 2.557707 5.335698 8.665810 3.075265 4.854490 7 N 5.853859 4.486854 6.286110 2.841857 1.350139 8 N 7.008933 4.507980 5.881398 4.799405 2.183677 9 N 9.329282 12.819167 15.682585 9.469521 11.210149 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830141 3.120857 6.344133 2.384609 3.809194 12 C 3.544492 2.883048 6.362150 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822975 14 C 3.954008 4.145854 6.360446 2.804767 4.993116 15 C 1.743645 4.156810 7.804548 2.977954 4.289305 16 C 5.209055 1.352301 3.580335 3.719599 3.281985 17 C 6.196665 3.606410 3.604895 2.741759 3.626498 18 C 2.533757 6.249302 9.920273 4.310745 5.660381 19 C 6.519243 2.334272 2.339866 4.850144 4.315249 20 C 7.350507 4.101348 2.349901 4.127035 4.585657 21 C 5.786116 3.395723 5.781129 4.212475 1.339089 22 C 1.710648 5.994105 10.104220 5.030573 5.789277 23 C 7.460983 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622804 11.064998 5.108625 6.659088 25 C 6.973059 4.994418 6.159755 4.057468 2.083801 26 C 4.693864 8.700580 12.364517 6.454499 7.742352 27 C 4.962489 8.054186 10.996013 4.859283 6.820636 28 C 6.064789 9.972705 13.458235 7.381078 8.792235 29 C 6.276923 9.412148 12.207121 6.029320 7.989493 30 C 6.749111 10.296815 13.390831 7.201991 8.906572 31 C 8.172087 11.684894 14.643021 8.430264 10.160552 32 H 2.789239 2.394178 6.058274 3.295623 4.033733 33 H 3.239414 3.871456 7.397465 2.523897 2.072550 34 H 3.183844 2.296481 6.430142 3.339229 2.055263 35 H 4.385287 4.978238 6.914465 2.507556 5.179717 36 H 4.821289 3.967543 5.428311 3.088400 5.112162 37 H 3.909523 4.672839 7.043270 3.829352 5.900394 38 H 5.132316 4.527155 6.305668 0.971603 2.522036 39 H 6.390080 4.478773 4.486769 2.328693 3.894482 40 H 6.937020 2.573825 2.602957 5.817469 4.982531 41 H 8.298023 5.180707 2.588764 4.749504 5.410794 42 H 5.647587 2.985734 5.847022 4.863304 2.123937 43 H 2.442975 6.797355 11.061079 6.059888 6.584567 44 H 7.926620 5.987969 6.569419 4.656261 3.121360 45 H 4.423409 8.665430 12.603980 6.932120 7.926070 46 H 4.890315 7.443446 10.076216 3.966026 6.213007 47 H 6.762496 10.822936 14.448029 8.406508 9.669184 48 H 7.097246 9.893119 12.322279 6.208011 8.342744 6 7 8 9 10 6 N 0.000000 7 N 5.200528 0.000000 8 N 7.024458 2.251677 0.000000 9 N 7.588685 10.913556 13.000234 0.000000 10 C 3.204396 2.955722 4.401683 10.338433 0.000000 11 C 2.479285 4.452839 5.824584 10.008109 1.553576 12 C 3.573753 2.420059 3.593955 10.422371 1.543451 13 C 4.635002 3.282223 4.147064 11.755473 1.526407 14 C 2.980263 5.376707 6.881289 10.009918 2.539114 15 C 1.294938 4.924036 6.454815 8.844521 2.525885 16 C 5.503994 4.073987 4.243769 12.872224 2.558087 17 C 5.433466 3.601759 4.519734 12.109191 2.540345 18 C 1.375662 6.061297 7.812459 6.845122 4.388409 19 C 6.825725 4.960770 4.704380 14.155470 3.846244 20 C 6.768297 4.568892 4.955926 13.453492 3.829488 21 C 6.079063 2.197296 1.320752 12.471192 3.520483 22 C 2.309125 6.451315 7.900397 7.753213 4.739066 23 C 7.344579 5.142708 5.022178 14.393516 4.310439 24 C 2.447951 6.832017 8.743901 5.378831 5.502994 25 C 6.506012 1.320353 1.352012 12.062867 4.057661 26 C 3.733928 7.965255 9.784133 4.820109 6.772904 27 C 2.819333 6.733107 8.828032 4.820967 5.587069 28 C 4.864442 8.861727 10.769213 3.501765 7.875871 29 C 4.200724 7.768318 9.905325 3.502154 6.878367 30 C 5.055086 8.777170 10.828746 2.586320 7.925816 31 C 6.447674 9.929286 12.006340 1.159471 9.245200 32 H 3.318539 4.917750 5.905719 10.904198 2.133013 33 H 3.012024 2.714615 4.196464 9.453165 2.150165 34 H 3.972525 3.295220 3.911231 11.024283 2.194048 35 H 2.725799 5.315888 7.083638 9.203232 2.808865 36 H 4.012512 5.451384 6.766121 10.956135 2.750174 37 H 3.220070 6.383763 7.831224 10.051745 3.485350 38 H 3.786857 2.023475 4.124490 9.705925 1.926968 39 H 5.190640 3.551320 4.893931 11.390064 2.707253 40 H 7.567622 5.763452 5.185408 15.006613 4.704598 41 H 7.498346 5.176994 5.595992 13.842461 4.699246 42 H 6.382232 3.221592 2.148243 13.029329 3.915010 43 H 3.348408 7.280499 8.624402 7.723952 5.746920 44 H 7.236583 2.096538 2.144005 12.309887 4.891406 45 H 4.094357 8.308902 9.962317 5.620155 7.047015 46 H 2.437111 6.042989 8.196235 5.637911 4.827676 47 H 5.827904 9.779823 11.618867 3.482955 8.843837 48 H 4.827374 7.962460 10.164602 3.483763 7.219914 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874821 3.847591 2.481827 0.000000 16 C 3.166910 3.064926 1.389944 3.842453 4.483200 17 C 3.537176 3.649803 1.392184 3.572274 4.870706 18 C 3.659718 4.396490 5.859850 4.258657 2.213768 19 C 4.437191 4.369026 2.443129 4.853602 5.815356 20 C 4.711232 4.804664 2.431639 4.632974 6.125348 21 C 4.792993 2.523421 3.431674 5.994514 5.375207 22 C 3.902107 4.471713 6.136359 4.769366 2.429429 23 C 5.049565 5.067013 2.784050 5.158056 6.496366 24 C 4.918916 5.537995 6.991658 5.288693 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147542 6.640028 8.275339 6.579071 4.716045 27 C 5.191284 5.842342 7.011926 5.292850 4.107538 28 C 7.333630 7.783349 9.376155 7.637291 5.959761 29 C 6.549451 7.112639 8.277434 6.556578 5.489252 30 C 7.510474 7.994315 9.381569 7.631583 6.287115 31 C 8.882121 9.323281 10.679011 8.929422 7.695623 32 H 1.090509 2.803567 2.630684 2.153261 2.109124 33 H 2.846585 1.088539 3.443795 4.167193 2.623847 34 H 2.715526 1.085537 2.893332 4.193910 3.012336 35 H 2.152612 4.158869 3.519325 1.086965 2.718530 36 H 2.163852 4.222286 2.680276 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727421 38 H 3.217452 2.426808 2.678846 3.754477 3.735703 39 H 3.715920 3.897556 2.124791 3.557359 4.884530 40 H 5.154610 5.039804 3.415750 5.645352 6.465165 41 H 5.586178 5.717901 3.413974 5.322755 6.973969 42 H 4.943885 2.859310 3.756725 6.230386 5.514549 43 H 4.933715 5.327997 7.129706 5.814388 3.485411 44 H 6.436313 4.443282 4.780869 7.211968 7.010664 45 H 6.334654 6.776558 8.535228 6.906719 4.843739 46 H 4.536224 5.281620 6.177596 4.507728 3.699363 47 H 8.271505 8.664995 10.352879 8.619794 6.853694 48 H 7.009065 7.573960 8.532560 6.864853 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617171 6.742954 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080582 2.420807 0.000000 21 C 3.408856 4.183425 6.832142 4.136905 4.805340 22 C 6.630124 7.218195 1.368531 7.983871 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885405 7.713654 1.466523 9.229000 9.082057 25 C 4.524879 4.138700 7.343666 5.119422 4.769653 26 C 9.089168 9.062413 2.503048 10.450070 10.429769 27 C 8.086100 7.495301 2.473958 9.374129 8.860170 28 C 10.280421 10.050633 3.768628 11.631378 11.428054 29 C 9.401587 8.657423 3.750136 10.671034 10.009305 30 C 10.425302 9.874103 4.258833 11.736600 11.242215 31 C 11.767853 11.088286 5.685661 13.063116 12.444266 32 H 2.762132 3.828101 4.305725 3.979546 4.793989 33 H 4.117596 4.453683 3.625822 5.440116 5.704316 34 H 2.948121 4.201327 4.645719 4.234731 5.203379 35 H 4.561443 3.783878 4.042503 5.577383 4.943100 36 H 3.386654 2.934391 5.317679 4.161651 3.785822 37 H 4.563290 4.567143 4.301585 5.516606 5.516058 38 H 3.950527 2.846106 4.892419 4.996616 4.154606 39 H 3.342941 1.079637 6.516726 3.859827 2.142817 40 H 2.146574 3.859062 8.636179 1.078875 3.402706 41 H 3.828667 2.159468 8.837185 3.391242 1.079588 42 H 3.350084 4.695260 7.061092 4.014621 5.210223 43 H 7.542356 8.249845 2.210084 8.887713 9.511549 44 H 5.392702 4.652206 8.082063 5.858639 5.164942 45 H 9.207282 9.450290 2.733279 10.574873 10.795510 46 H 7.330148 6.545278 2.659116 8.569903 7.894950 47 H 11.206133 11.074275 4.641328 12.567694 12.451901 48 H 9.742669 8.743360 4.614766 10.953858 10.057255 21 22 23 24 25 21 C 0.000000 22 C 6.791821 0.000000 23 C 4.761747 8.799856 0.000000 24 C 7.889473 2.532269 9.736542 0.000000 25 C 2.086654 7.655501 5.204226 8.115816 0.000000 26 C 8.910382 3.019370 11.032934 1.398951 9.209949 27 C 8.126291 3.764534 9.687904 1.398626 8.015506 28 C 9.991169 4.398997 12.128451 2.417414 10.087797 29 C 9.296266 4.943703 10.913615 2.418031 9.005926 30 C 10.170374 5.203059 12.078949 2.792512 9.998604 31 C 11.424548 6.606479 13.343517 4.219360 11.110360 32 H 4.767758 4.222080 4.827316 5.677456 5.908664 33 H 3.239182 3.779410 6.088763 4.654205 3.879718 34 H 2.642704 4.402533 5.188257 5.930524 4.126456 35 H 6.314936 4.844165 5.705717 4.822759 6.493046 36 H 5.973267 5.788579 4.299602 6.342474 6.424441 37 H 6.864160 4.693263 5.910824 5.330230 7.510003 38 H 3.744638 5.589163 5.043350 5.593857 3.222450 39 H 4.669787 7.182504 3.363347 7.317117 4.217495 40 H 4.587835 8.500829 2.156269 9.957260 5.816601 41 H 5.637141 9.353547 2.136792 9.739886 5.278693 42 H 1.077124 6.819284 4.894642 8.231642 3.143079 43 H 7.507738 1.076270 9.767078 2.938354 8.439185 44 H 3.127449 8.503146 5.729770 8.726120 1.077030 45 H 9.004917 2.721325 11.277804 2.156389 9.523144 46 H 7.544327 4.025679 8.785945 2.139168 7.330869 47 H 10.825659 5.057551 13.115252 3.397044 10.980190 48 H 9.665419 5.881909 11.063453 3.397907 9.161413 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426849 32 H 6.799318 6.116873 8.060038 7.491157 8.366737 33 H 5.700641 4.999855 6.807960 6.231116 7.041160 34 H 6.923166 6.443533 8.159155 7.755382 8.530992 35 H 6.172978 4.573597 7.098150 5.754564 6.922995 36 H 7.650996 6.267268 8.691263 7.496010 8.627394 37 H 6.514760 5.462697 7.588489 6.702706 7.674126 38 H 6.891037 5.291629 7.754806 6.369204 7.531032 39 H 8.694448 6.920991 9.574793 7.991005 9.265945 40 H 11.121540 10.208024 12.351312 11.532256 12.544064 41 H 11.112951 9.385165 12.036487 10.454539 11.740968 42 H 9.187393 8.623243 10.347359 9.848516 10.652709 43 H 2.910393 4.307469 4.243378 5.305604 5.282745 44 H 9.823106 8.485930 10.599421 9.368233 10.394073 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358904 3.320355 0.000000 34 H 9.900574 2.562852 1.772888 0.000000 35 H 8.158454 3.051447 4.241223 4.684679 0.000000 36 H 9.896352 2.503584 4.718166 4.514453 1.770872 37 H 8.971610 2.478918 4.893471 4.822192 1.768348 38 H 8.703058 4.021759 2.542108 3.481321 3.451789 39 H 10.411949 4.275006 4.487699 4.651917 3.447663 40 H 13.897051 4.515762 6.118434 4.701824 6.461020 41 H 12.878514 5.762682 6.552194 6.205035 5.489098 42 H 11.953040 4.685822 3.631668 2.541022 6.706787 43 H 6.615913 5.155740 4.595136 5.162631 5.902277 44 H 11.418267 6.842988 4.766722 5.174416 7.102121 45 H 4.570566 6.835342 5.862721 6.895454 6.658348 46 H 4.585395 5.543558 4.556091 5.982346 3.686123 47 H 2.667186 8.938094 7.672320 8.974594 8.124973 48 H 2.667297 8.013400 6.747029 8.315307 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932971 4.791237 0.000000 39 H 3.055446 4.604977 2.384970 0.000000 40 H 4.984596 6.186036 5.968009 4.938623 0.000000 41 H 4.434149 6.199485 4.709913 2.494029 4.285751 42 H 6.207945 6.989146 4.556793 5.337907 4.230157 43 H 6.830526 5.666498 6.564197 8.234047 9.338784 44 H 7.101543 8.264567 3.739660 4.574164 6.584458 45 H 7.986021 6.764749 7.383885 9.193937 11.159217 46 H 5.410224 4.809956 4.430626 5.916731 9.453768 47 H 9.686135 8.518155 8.764738 10.624367 13.251005 48 H 7.716461 7.080940 6.490690 7.973201 11.870888 41 42 43 44 45 41 H 0.000000 42 H 6.128166 0.000000 43 H 10.392407 7.465803 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551905 9.162361 2.247652 10.213585 0.000000 46 H 8.373088 8.100924 4.775008 7.773864 4.281633 47 H 13.082142 11.136947 4.691914 11.499490 2.448971 48 H 10.396527 10.303203 6.323595 9.415045 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654757953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256563224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000001 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3219 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 806 237. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003256 -0.000002047 2 9 0.000000467 -0.000003516 -0.000000759 3 9 0.000000181 -0.000000133 -0.000000634 4 8 -0.000000321 0.000001458 0.000000553 5 7 -0.000000708 -0.000001687 0.000002896 6 7 0.000000039 0.000000062 -0.000001389 7 7 -0.000000925 -0.000000243 0.000003998 8 7 -0.000001333 -0.000002407 0.000005152 9 7 -0.000000379 0.000005040 0.000000502 10 6 -0.000000057 -0.000000273 0.000000130 11 6 0.000000627 -0.000000914 -0.000001843 12 6 -0.000000164 -0.000001923 0.000001369 13 6 0.000000227 -0.000000239 -0.000000197 14 6 0.000000653 0.000001135 -0.000003077 15 6 0.000000431 -0.000000957 -0.000001873 16 6 0.000000287 -0.000001746 -0.000000718 17 6 -0.000000169 0.000001369 0.000000043 18 6 0.000000452 -0.000000610 -0.000001311 19 6 0.000000119 -0.000001887 -0.000000825 20 6 0.000000003 0.000001455 -0.000000005 21 6 -0.000000644 -0.000002986 0.000003668 22 6 0.000000439 -0.000002469 -0.000001544 23 6 0.000000158 -0.000000218 -0.000000375 24 6 0.000000171 0.000000577 -0.000001017 25 6 -0.000000841 -0.000000653 0.000005287 26 6 0.000000378 -0.000000043 -0.000000962 27 6 0.000000006 0.000002489 -0.000000598 28 6 0.000000171 0.000001095 -0.000000871 29 6 0.000000051 0.000003673 -0.000000075 30 6 -0.000000108 0.000002875 -0.000000156 31 6 -0.000000532 0.000004140 0.000000242 32 1 0.000000685 -0.000001866 -0.000002471 33 1 -0.000000302 -0.000001697 0.000001638 34 1 -0.000000000 -0.000003189 0.000000786 35 1 0.000000464 0.000002222 -0.000002630 36 1 0.000000663 0.000001310 -0.000003280 37 1 0.000001002 0.000000731 -0.000004507 38 1 -0.000000529 0.000001466 0.000001875 39 1 -0.000000238 0.000002613 0.000000440 40 1 0.000000461 -0.000003102 -0.000001084 41 1 -0.000000202 0.000002697 0.000000199 42 1 -0.000000492 -0.000004338 0.000003093 43 1 0.000000619 -0.000003432 -0.000001648 44 1 -0.000001506 0.000000406 0.000006282 45 1 0.000000381 -0.000001565 -0.000001301 46 1 -0.000000094 0.000002992 -0.000000485 47 1 0.000000073 0.000000495 -0.000000692 48 1 -0.000000349 0.000005052 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001870 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 0.000000071 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.82D-11 DEPred=-2.37D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.14278972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 -0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13001 D3 -0.00500 0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00001 0.00001 -0.80930 D7 1.31351 -0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00001 -0.00001 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00002 -0.00002 -1.01236 D11 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-0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000045 0.000004 NO Predicted change in Energy=-2.906601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568427 2.601303 2 9 0 -3.556841 -0.948644 1.732516 3 9 0 -6.924160 -0.956244 -1.508458 4 8 0 -0.782461 0.317882 -1.213049 5 7 0 -2.185532 1.986129 0.811783 6 7 0 1.563815 -1.043255 0.235931 7 7 0 -1.977178 2.728122 -0.296779 8 7 0 -3.800012 3.456459 0.806329 9 7 0 8.661262 0.770434 -1.745200 10 6 0 -1.503148 -0.183669 -0.114871 11 6 0 -0.863786 -1.545497 0.272741 12 6 0 -1.377451 0.813519 1.056478 13 6 0 -2.968396 -0.395091 -0.486709 14 6 0 -0.773879 -2.473126 -0.935632 15 6 0 0.492093 -1.363899 0.888208 16 6 0 -3.929420 -0.769897 0.444901 17 6 0 -3.407396 -0.218009 -1.795944 18 6 0 2.656650 -0.934447 1.064374 19 6 0 -5.260750 -0.965016 0.137132 20 6 0 -4.734524 -0.403542 -2.158112 21 6 0 -3.281086 2.423661 1.445413 22 6 0 2.397085 -1.182573 2.384956 23 6 0 -5.637955 -0.774189 -1.180013 24 6 0 3.953447 -0.572926 0.482730 25 6 0 -2.970393 3.596939 -0.251941 26 6 0 5.120808 -0.537383 1.252839 27 6 0 4.031243 -0.254667 -0.876981 28 6 0 6.331910 -0.191538 0.686070 29 6 0 5.237742 0.091838 -1.455193 30 6 0 6.396820 0.125681 -0.674852 31 6 0 7.646054 0.481564 -1.265325 32 1 0 -1.518431 -1.986321 1.025285 33 1 0 -0.334428 1.113633 1.139846 34 1 0 -1.701185 0.378217 1.996743 35 1 0 -0.098825 -2.050032 -1.675083 36 1 0 -1.754759 -2.608253 -1.388274 37 1 0 -0.394631 -3.447267 -0.632352 38 1 0 -1.022496 1.255034 -1.303281 39 1 0 -2.679142 0.066396 -2.540510 40 1 0 -5.972092 -1.251231 0.896109 41 1 0 -5.068054 -0.265295 -3.175538 42 1 0 -3.649218 1.970898 2.350776 43 1 0 3.071658 -1.160808 3.223309 44 1 0 -3.091777 4.355840 -1.006479 45 1 0 5.088274 -0.786894 2.303827 46 1 0 3.129400 -0.282536 -1.469874 47 1 0 7.228772 -0.167798 1.287728 48 1 0 5.289347 0.337045 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.520999 4.240003 6.279421 0.000000 5 N 4.941970 3.367660 6.041165 2.975164 0.000000 6 N 2.557707 5.335713 8.665805 3.075263 4.854521 7 N 5.853839 4.486868 6.286124 2.841858 1.350139 8 N 7.008933 4.507980 5.881368 4.799393 2.183677 9 N 9.329282 12.819196 15.682565 9.469524 11.210219 10 C 3.787827 2.866301 5.650339 1.406036 2.456086 11 C 2.830143 3.120853 6.344132 2.384610 3.809194 12 C 3.544483 2.883051 6.362148 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822971 14 C 3.954016 4.145834 6.360426 2.804775 4.993114 15 C 1.743646 4.156821 7.804550 2.977944 4.289313 16 C 5.209070 1.352301 3.580335 3.719598 3.281986 17 C 6.196667 3.606410 3.604895 2.741757 3.626489 18 C 2.533757 6.249327 9.920275 4.310738 5.660415 19 C 6.519262 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127033 4.585648 21 C 5.786121 3.395719 5.781098 4.212464 1.339089 22 C 1.710648 5.994134 10.104232 5.030558 5.789294 23 C 7.460998 3.583894 1.339904 4.976900 4.848282 24 C 3.971891 7.622831 11.064993 5.108622 6.659137 25 C 6.973046 4.994428 6.159755 4.057461 2.083800 26 C 4.693867 8.700621 12.364524 6.454507 7.742431 27 C 4.962488 8.054197 10.995991 4.859269 6.820658 28 C 6.064792 9.972745 13.458235 7.381086 8.792318 29 C 6.276922 9.412162 12.207095 6.029309 7.989526 30 C 6.749112 10.296843 13.390817 7.201991 8.906634 31 C 8.172087 11.684922 14.643003 8.430265 10.160619 32 H 2.789245 2.394173 6.058285 3.295625 4.033729 33 H 3.239392 3.871458 7.397464 2.523899 2.072549 34 H 3.183850 2.296483 6.430139 3.339230 2.055263 35 H 4.385296 4.978219 6.914429 2.507559 5.179715 36 H 4.821294 3.967510 5.428286 3.088420 5.112159 37 H 3.909535 4.672824 7.043259 3.829356 5.900394 38 H 5.132293 4.527159 6.305671 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328691 3.894470 40 H 6.937044 2.573825 2.602958 5.817468 4.982535 41 H 8.298028 5.180707 2.588763 4.749502 5.410783 42 H 5.647605 2.985717 5.846973 4.863292 2.123937 43 H 2.442975 6.797387 11.061095 6.059870 6.584582 44 H 7.926602 5.987982 6.569428 4.656256 3.121360 45 H 4.423413 8.665482 12.603998 6.932133 7.926166 46 H 4.890312 7.443441 10.076182 3.965995 6.212995 47 H 6.762500 10.822984 14.448037 8.406522 9.669283 48 H 7.097245 9.893123 12.322241 6.207994 8.342759 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024487 2.251677 0.000000 9 N 7.588683 10.913609 13.000322 0.000000 10 C 3.204404 2.955727 4.401673 10.338448 0.000000 11 C 2.479283 4.452843 5.824577 10.008105 1.553577 12 C 3.573786 2.420058 3.593955 10.422428 1.543450 13 C 4.635003 3.282232 4.147044 11.755475 1.526406 14 C 2.980252 5.376714 6.881272 10.009893 2.539114 15 C 1.294938 4.924036 6.454822 8.844520 2.525885 16 C 5.504000 4.074001 4.243756 12.872235 2.558086 17 C 5.433459 3.601765 4.519700 12.109174 2.540344 18 C 1.375662 6.061313 7.812498 6.845122 4.388417 19 C 6.825728 4.960786 4.704362 14.155472 3.846243 20 C 6.768289 4.568899 4.955889 13.453468 3.829487 21 C 6.079097 2.197296 1.320752 12.471281 3.520472 22 C 2.309125 6.451311 7.900424 7.753214 4.739067 23 C 7.344575 5.142721 5.022149 14.393502 4.310438 24 C 2.447950 6.832046 8.743957 5.378830 5.503005 25 C 6.506032 1.320352 1.352013 12.062933 4.057658 26 C 3.733927 7.965315 9.784231 4.820108 6.772926 27 C 2.819334 6.733111 8.828054 4.820966 5.587068 28 C 4.864440 8.861791 10.769317 3.501763 7.875893 29 C 4.200724 7.768332 9.905361 3.502154 6.878369 30 C 5.055085 8.777214 10.828822 2.586319 7.925829 31 C 6.447672 9.929335 12.006422 1.159471 9.245213 32 H 3.318538 4.917752 5.905710 10.904194 2.133013 33 H 3.012068 2.714608 4.196468 9.453238 2.150165 34 H 3.972564 3.295220 3.911232 11.024349 2.194048 35 H 2.725792 5.315890 7.083618 9.203210 2.808860 36 H 4.012504 5.451398 6.766098 10.956113 2.750177 37 H 3.220046 6.383768 7.831210 10.051698 3.485350 38 H 3.786860 2.023476 4.124479 9.705941 1.926969 39 H 5.190629 3.551319 4.893895 11.390038 2.707253 40 H 7.567627 5.763469 5.185397 15.006621 4.704597 41 H 7.498335 5.176999 5.595950 13.842425 4.699245 42 H 6.382272 3.221592 2.148243 13.029430 3.914995 43 H 3.348409 7.280490 8.624430 7.723953 5.746920 44 H 7.236598 2.096538 2.144005 12.309946 4.891406 45 H 4.094354 8.308977 9.962438 5.620154 7.047043 46 H 2.437113 6.042959 8.196215 5.637912 4.827661 47 H 5.827902 9.779904 11.618995 3.482953 8.843865 48 H 4.827374 7.962457 10.164614 3.483763 7.219909 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874832 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842434 4.483206 17 C 3.537179 3.649799 1.392184 3.572269 4.870703 18 C 3.659718 4.396523 5.859855 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853580 5.815362 20 C 4.711233 4.804660 2.431639 4.632963 6.125347 21 C 4.792986 2.523421 3.431652 5.994497 5.375218 22 C 3.902108 4.471729 6.136365 4.769365 2.429430 23 C 5.049564 5.067011 2.784050 5.158038 6.496367 24 C 4.918914 5.538040 6.991662 5.288678 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156189 26 C 6.147540 6.640095 8.275354 6.579045 4.716045 27 C 5.191282 5.842367 7.011916 5.292843 4.107537 28 C 7.333627 7.783417 9.376168 7.637263 5.959760 29 C 6.549448 7.112672 8.277425 6.556567 5.489251 30 C 7.510471 7.994368 9.381571 7.631561 6.287114 31 C 8.882117 9.323336 10.679013 8.929398 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623857 34 H 2.715528 1.085537 2.893331 4.193910 3.012356 35 H 2.152612 4.158874 3.519304 1.086965 2.718533 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754485 3.735694 39 H 3.715925 3.897552 2.124791 3.557364 4.884525 40 H 5.154606 5.039805 3.415750 5.645327 6.465172 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943874 2.859311 3.756693 6.230362 5.514566 43 H 4.933716 5.328010 7.129713 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776637 8.535252 6.906686 4.843737 46 H 4.536222 5.281619 6.177572 4.507736 3.699362 47 H 8.271502 8.665075 10.352899 8.619761 6.853693 48 H 7.009062 7.573980 8.532542 6.864847 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742949 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408838 4.183393 6.832188 4.136883 4.805305 22 C 6.630142 7.218193 1.368531 7.983889 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885418 7.713645 1.466523 9.229008 9.082046 25 C 4.524885 4.138689 7.343688 5.119428 4.769643 26 C 9.089194 9.062413 2.503049 10.450092 10.429768 27 C 8.086098 7.495277 2.473957 9.374121 8.860142 28 C 10.280445 10.050630 3.768629 11.631396 11.428048 29 C 9.401585 8.657397 3.750136 10.671025 10.009275 30 C 10.425312 9.874089 4.258832 11.736605 11.242196 31 C 11.767864 11.088269 5.685661 13.063119 12.444243 32 H 2.762137 3.828113 4.305725 3.979552 4.794002 33 H 4.117596 4.453680 3.625862 5.440116 5.704313 34 H 2.948120 4.201324 4.645764 4.234730 5.203375 35 H 4.561418 3.783855 4.042498 5.577352 4.943071 36 H 3.386625 2.934395 5.317672 4.161619 3.785816 37 H 4.563278 4.567144 4.301564 5.516592 5.516056 38 H 3.950531 2.846106 4.892416 4.996620 4.154607 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859063 8.636194 1.078875 3.402707 41 H 3.828666 2.159468 8.837175 3.391242 1.079588 42 H 3.350050 4.695219 7.061149 4.014580 5.210175 43 H 7.542377 8.249843 2.210084 8.887736 9.511552 44 H 5.392711 4.652200 8.082078 5.858652 5.164939 45 H 9.207318 9.450300 2.733279 10.574904 10.795518 46 H 7.330131 6.545242 2.659115 8.569882 7.894911 47 H 11.206164 11.074277 4.641329 12.567720 12.451901 48 H 9.742657 8.743325 4.614766 10.953839 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791855 0.000000 23 C 4.761716 8.799867 0.000000 24 C 7.889535 2.532270 9.736540 0.000000 25 C 2.086653 7.655507 5.204226 8.115853 0.000000 26 C 8.910482 3.019374 11.032943 1.398951 9.210022 27 C 8.126322 3.764533 9.687885 1.398626 8.015513 28 C 9.991274 4.399000 12.128455 2.417414 10.087877 29 C 9.296309 4.943703 10.913593 2.418031 9.005945 30 C 10.170453 5.203060 12.078939 2.792512 9.998659 31 C 11.424633 6.606480 13.343503 4.219359 11.110421 32 H 4.767746 4.222083 4.827327 5.677455 5.908663 33 H 3.239188 3.779421 6.088762 4.654262 3.879715 34 H 2.642706 4.402567 5.188254 5.930579 4.126456 35 H 6.314920 4.844168 5.705684 4.822748 6.493037 36 H 5.973242 5.788578 4.299579 6.342462 6.424440 37 H 6.864148 4.693257 5.910814 5.330199 7.510000 38 H 3.744629 5.589146 5.043352 5.593861 3.222443 39 H 4.669756 7.182494 3.363348 7.317099 4.217476 40 H 4.587819 8.500853 2.156270 9.957273 5.816611 41 H 5.637103 9.353545 2.136792 9.739868 5.278679 42 H 1.077124 6.819335 4.894594 8.231716 3.143079 43 H 7.507775 1.076271 9.767091 2.938356 8.439188 44 H 3.127448 8.503145 5.729776 8.726148 1.077030 45 H 9.005039 2.721331 11.277823 2.156389 9.523238 46 H 7.544318 4.025675 8.785913 2.139168 7.330837 47 H 10.825786 5.057556 13.115263 3.397043 10.980291 48 H 9.665440 5.881907 11.063420 3.397907 9.161411 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366733 33 H 5.700721 4.999891 6.808042 6.231162 7.041227 34 H 6.923243 6.443567 8.159233 7.755423 8.531054 35 H 6.172957 4.573594 7.098126 5.754555 6.922976 36 H 7.650974 6.267264 8.691238 7.496002 8.627376 37 H 6.514709 5.462682 7.588435 6.702683 7.674084 38 H 6.891059 5.291616 7.754829 6.369198 7.531044 39 H 8.694439 6.920959 9.574780 7.990971 9.265921 40 H 11.121567 10.208021 12.351337 11.532252 12.544074 41 H 11.112941 9.385131 12.036471 10.454500 11.740939 42 H 9.187507 8.623284 10.347477 9.848570 10.652799 43 H 2.910400 4.307467 4.243384 5.305604 5.282748 44 H 9.823172 8.485927 10.599493 9.368242 10.394119 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358974 3.320347 0.000000 34 H 9.900638 2.562844 1.772888 0.000000 35 H 8.158433 3.051447 4.241239 4.684683 0.000000 36 H 9.896331 2.503581 4.718174 4.514445 1.770872 37 H 8.971565 2.478921 4.893477 4.822193 1.768347 38 H 8.703071 4.021760 2.542106 3.481320 3.451792 39 H 10.411923 4.275019 4.487695 4.651913 3.447647 40 H 13.897060 4.515765 6.118435 4.701824 6.460989 41 H 12.878480 5.762696 6.552190 6.205031 5.489070 42 H 11.953136 4.685805 3.631678 2.541024 6.706766 43 H 6.615915 5.155744 4.595141 5.162663 5.902281 44 H 11.418320 6.842989 4.766718 5.174416 7.102112 45 H 4.570566 6.835338 5.862811 6.895544 6.658321 46 H 4.585395 5.543558 4.556098 5.982355 3.686135 47 H 2.667185 8.938090 7.672413 8.974684 8.124944 48 H 2.667297 8.013398 6.747062 8.315336 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791241 0.000000 39 H 3.055468 4.604985 2.384967 0.000000 40 H 4.984557 6.186019 5.968013 4.938624 0.000000 41 H 4.434151 6.199485 4.709913 2.494029 4.285751 42 H 6.207906 6.989127 4.556782 5.337869 4.230121 43 H 6.830527 5.666496 6.564176 8.234035 9.338814 44 H 7.101548 8.264566 3.739655 4.574150 6.584475 45 H 7.985992 6.764686 7.383916 9.193936 11.159255 46 H 5.410234 4.809964 4.430589 5.916687 9.453751 47 H 9.686105 8.518092 8.764770 10.624359 13.251037 48 H 7.716459 7.080928 6.490673 7.973158 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128116 0.000000 43 H 10.392406 7.465860 0.000000 44 H 5.474064 4.155701 9.290449 0.000000 45 H 11.551905 9.162499 2.247666 10.213672 0.000000 46 H 8.373043 8.100925 4.775004 7.773823 4.281633 47 H 13.082132 11.137089 4.691923 11.499584 2.448973 48 H 10.396476 10.303235 6.323593 9.415031 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649318854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251123928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003340 -0.000002151 2 9 0.000000338 -0.000003429 -0.000000989 3 9 0.000000097 -0.000000159 -0.000000601 4 8 -0.000000104 0.000001364 0.000000746 5 7 -0.000000486 -0.000001796 0.000003000 6 7 0.000000451 0.000000230 -0.000001438 7 7 -0.000000908 -0.000000153 0.000004125 8 7 -0.000000822 -0.000002086 0.000005185 9 7 -0.000000444 0.000005139 0.000000480 10 6 0.000000063 -0.000000368 -0.000000153 11 6 0.000000397 -0.000000348 -0.000001911 12 6 -0.000000239 -0.000001801 0.000001311 13 6 -0.000000155 -0.000000333 -0.000000153 14 6 0.000000701 0.000000900 -0.000003233 15 6 0.000000503 -0.000001146 -0.000001608 16 6 0.000000252 -0.000001956 -0.000000483 17 6 -0.000000037 0.000001341 0.000000199 18 6 0.000000286 -0.000000612 -0.000001369 19 6 0.000000442 -0.000001815 -0.000000666 20 6 -0.000000153 0.000001402 -0.000000073 21 6 -0.000000670 -0.000003153 0.000003731 22 6 0.000000597 -0.000002490 -0.000001692 23 6 0.000000100 -0.000000125 -0.000000603 24 6 0.000000235 0.000000614 -0.000000902 25 6 -0.000001446 -0.000000659 0.000005008 26 6 0.000000166 -0.000000134 -0.000001014 27 6 -0.000000018 0.000002440 -0.000000521 28 6 -0.000000010 0.000001040 -0.000000476 29 6 -0.000000299 0.000003568 -0.000000191 30 6 -0.000000131 0.000002977 -0.000000273 31 6 -0.000000160 0.000004061 0.000000191 32 1 0.000000664 -0.000001871 -0.000002408 33 1 -0.000000308 -0.000001612 0.000001700 34 1 0.000000019 -0.000003314 0.000000804 35 1 0.000000495 0.000002242 -0.000002641 36 1 0.000000704 0.000001339 -0.000003241 37 1 0.000001006 0.000000729 -0.000004512 38 1 -0.000000515 0.000001377 0.000001962 39 1 -0.000000290 0.000002570 0.000000446 40 1 0.000000398 -0.000003104 -0.000001085 41 1 -0.000000196 0.000002708 0.000000169 42 1 -0.000000460 -0.000004340 0.000003101 43 1 0.000000582 -0.000003370 -0.000001701 44 1 -0.000001475 0.000000394 0.000006285 45 1 0.000000408 -0.000001492 -0.000001366 46 1 -0.000000048 0.000002961 -0.000000508 47 1 0.000000162 0.000000547 -0.000000638 48 1 -0.000000337 0.000005064 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000061 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= -3.23D-11 DEPred=-2.91D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.26425840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Quartic linear search produced a step of -0.19564. Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 -0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 -0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.901080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568434 2.601301 2 9 0 -3.556841 -0.948640 1.732517 3 9 0 -6.924164 -0.956236 -1.508453 4 8 0 -0.782459 0.317873 -1.213052 5 7 0 -2.185522 1.986127 0.811781 6 7 0 1.563813 -1.043263 0.235928 7 7 0 -1.977171 2.728117 -0.296785 8 7 0 -3.799993 3.456468 0.806336 9 7 0 8.661255 0.770456 -1.745193 10 6 0 -1.503147 -0.183674 -0.114874 11 6 0 -0.863788 -1.545503 0.272738 12 6 0 -1.377446 0.813514 1.056474 13 6 0 -2.968397 -0.395093 -0.486710 14 6 0 -0.773883 -2.473134 -0.935634 15 6 0 0.492091 -1.363907 0.888205 16 6 0 -3.929421 -0.769895 0.444901 17 6 0 -3.407398 -0.218013 -1.795945 18 6 0 2.656647 -0.934452 1.064372 19 6 0 -5.260752 -0.965009 0.137134 20 6 0 -4.734527 -0.403543 -2.158111 21 6 0 -3.281069 2.423668 1.445418 22 6 0 2.397082 -1.182576 2.384954 23 6 0 -5.637958 -0.774184 -1.180011 24 6 0 3.953443 -0.572927 0.482730 25 6 0 -2.970382 3.596939 -0.251942 26 6 0 5.120803 -0.537380 1.252841 27 6 0 4.031240 -0.254667 -0.876981 28 6 0 6.331904 -0.191530 0.686074 29 6 0 5.237739 0.091842 -1.455192 30 6 0 6.396816 0.125690 -0.674848 31 6 0 7.646048 0.481579 -1.265320 32 1 0 -1.518434 -1.986326 1.025283 33 1 0 -0.334421 1.113624 1.139840 34 1 0 -1.701178 0.378213 1.996740 35 1 0 -0.098829 -2.050041 -1.675085 36 1 0 -1.754763 -2.608260 -1.388275 37 1 0 -0.394636 -3.447274 -0.632354 38 1 0 -1.022492 1.255026 -1.303285 39 1 0 -2.679144 0.066388 -2.540512 40 1 0 -5.972094 -1.251221 0.896112 41 1 0 -5.068057 -0.265297 -3.175537 42 1 0 -3.649197 1.970909 2.350785 43 1 0 3.071653 -1.160806 3.223309 44 1 0 -3.091767 4.355839 -1.006482 45 1 0 5.088269 -0.786891 2.303829 46 1 0 3.129398 -0.282540 -1.469875 47 1 0 7.228765 -0.167786 1.287733 48 1 0 5.289344 0.337049 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941966 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335713 8.665806 3.075260 4.854516 7 N 5.853836 4.486865 6.286122 2.841858 1.350139 8 N 7.008927 4.507983 5.881382 4.799397 2.183677 9 N 9.329282 12.819190 15.682564 9.469516 11.210199 10 C 3.787826 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544479 2.883051 6.362149 2.398002 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822974 14 C 3.954016 4.145838 6.360429 2.804774 4.993115 15 C 1.743645 4.156822 7.804550 2.977943 4.289311 16 C 5.209068 1.352301 3.580336 3.719599 3.281988 17 C 6.196666 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249324 9.920274 4.310734 5.660405 19 C 6.519260 2.334272 2.339866 4.850145 4.315252 20 C 7.350513 4.101348 2.349901 4.127035 4.585652 21 C 5.786115 3.395723 5.781111 4.212468 1.339089 22 C 1.710648 5.994130 10.104230 5.030554 5.789285 23 C 7.460997 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622827 11.064993 5.108617 6.659124 25 C 6.973042 4.994426 6.159757 4.057463 2.083801 26 C 4.693866 8.700617 12.364522 6.454501 7.742416 27 C 4.962487 8.054194 10.995991 4.859263 6.820646 28 C 6.064791 9.972740 13.458234 7.381079 8.792300 29 C 6.276922 9.412158 12.207095 6.029303 7.989511 30 C 6.749111 10.296838 13.390816 7.201984 8.906617 31 C 8.172086 11.684917 14.643002 8.430259 10.160600 32 H 2.789245 2.394176 6.058285 3.295624 4.033730 33 H 3.239388 3.871458 7.397465 2.523897 2.072549 34 H 3.183844 2.296484 6.430141 3.339229 2.055263 35 H 4.385297 4.978221 6.914432 2.507557 5.179715 36 H 4.821294 3.967514 5.428290 3.088420 5.112162 37 H 3.909536 4.672829 7.043263 3.829354 5.900394 38 H 5.132290 4.527158 6.305672 0.971603 2.522034 39 H 6.390074 4.478773 4.486769 2.328693 3.894474 40 H 6.937043 2.573825 2.602958 5.817469 4.982536 41 H 8.298027 5.180707 2.588763 4.749505 5.410788 42 H 5.647596 2.985725 5.846992 4.863296 2.123937 43 H 2.442975 6.797383 11.061093 6.059865 6.584569 44 H 7.926599 5.987980 6.569428 4.656258 3.121360 45 H 4.423411 8.665477 12.603995 6.932128 7.926151 46 H 4.890312 7.443440 10.076183 3.965990 6.212985 47 H 6.762499 10.822979 14.448035 8.406515 9.669265 48 H 7.097244 9.893121 12.322242 6.207988 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588683 10.913590 13.000295 0.000000 10 C 3.204403 2.955726 4.401677 10.338442 0.000000 11 C 2.479284 4.452842 5.824581 10.008105 1.553577 12 C 3.573782 2.420059 3.593955 10.422414 1.543450 13 C 4.635003 3.282231 4.147052 11.755471 1.526407 14 C 2.980253 5.376713 6.881278 10.009899 2.539114 15 C 1.294938 4.924035 6.454821 8.844520 2.525885 16 C 5.504000 4.073998 4.243764 12.872231 2.558087 17 C 5.433459 3.601765 4.519713 12.109171 2.540345 18 C 1.375662 6.061306 7.812487 6.845122 4.388414 19 C 6.825729 4.960783 4.704372 14.155469 3.846244 20 C 6.768290 4.568899 4.955904 13.453466 3.829488 21 C 6.079092 2.197296 1.320752 12.471256 3.520476 22 C 2.309125 6.451304 7.900411 7.753213 4.739064 23 C 7.344576 5.142719 5.022162 14.393500 4.310439 24 C 2.447950 6.832036 8.743941 5.378830 5.503001 25 C 6.506029 1.320352 1.352013 12.062910 4.057659 26 C 3.733926 7.965302 9.784211 4.820108 6.772921 27 C 2.819334 6.733100 8.828039 4.820966 5.587064 28 C 4.864440 8.861776 10.769293 3.501764 7.875888 29 C 4.200724 7.768319 9.905342 3.502154 6.878365 30 C 5.055085 8.777198 10.828799 2.586319 7.925824 31 C 6.447672 9.929317 12.006397 1.159471 9.245208 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012061 2.714609 4.196466 9.453221 2.150165 34 H 3.972559 3.295220 3.911232 11.024335 2.194048 35 H 2.725794 5.315889 7.083623 9.203217 2.808860 36 H 4.012505 5.451398 6.766108 10.956120 2.750178 37 H 3.220047 6.383767 7.831216 10.051708 3.485351 38 H 3.786856 2.023476 4.124483 9.705929 1.926969 39 H 5.190629 3.551321 4.893908 11.390035 2.707253 40 H 7.567627 5.763466 5.185405 15.006618 4.704597 41 H 7.498335 5.176999 5.595966 13.842424 4.699246 42 H 6.382266 3.221592 2.148243 13.029403 3.915001 43 H 3.348409 7.280481 8.624413 7.723952 5.746916 44 H 7.236595 2.096538 2.144005 12.309923 4.891406 45 H 4.094353 8.308965 9.962418 5.620155 7.047039 46 H 2.437113 6.042950 8.196205 5.637911 4.827658 47 H 5.827902 9.779888 11.618969 3.482954 8.843859 48 H 4.827375 7.962443 10.164596 3.483763 7.219905 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842437 4.483206 17 C 3.537179 3.649801 1.392184 3.572270 4.870703 18 C 3.659718 4.396516 5.859853 4.258650 2.213768 19 C 4.437190 4.369027 2.443129 4.853583 5.815362 20 C 4.711233 4.804662 2.431639 4.632965 6.125347 21 C 4.792989 2.523421 3.431660 5.994502 5.375216 22 C 3.902108 4.471721 6.136362 4.769367 2.429430 23 C 5.049565 5.067012 2.784050 5.158040 6.496368 24 C 4.918914 5.538030 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156188 26 C 6.147540 6.640083 8.275351 6.579048 4.716044 27 C 5.191282 5.842357 7.011914 5.292847 4.107537 28 C 7.333627 7.783404 9.376164 7.637268 5.959760 29 C 6.549448 7.112661 8.277423 6.556572 5.489251 30 C 7.510471 7.994355 9.381568 7.631566 6.287114 31 C 8.882117 9.323323 10.679009 8.929404 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893332 4.193910 3.012353 35 H 2.152612 4.158873 3.519305 1.086965 2.718533 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727417 38 H 3.217452 2.426806 2.678849 3.754484 3.735693 39 H 3.715924 3.897553 2.124791 3.557362 4.884524 40 H 5.154608 5.039805 3.415750 5.645332 6.465172 41 H 5.586180 5.717899 3.413973 5.322748 6.973966 42 H 4.943878 2.859311 3.756705 6.230369 5.514563 43 H 4.933716 5.328001 7.129709 5.814392 3.485412 44 H 6.436313 4.443282 4.780872 7.211968 7.010662 45 H 6.334651 6.776625 8.535249 6.906689 4.843737 46 H 4.536223 5.281611 6.177571 4.507740 3.699362 47 H 8.271502 8.665062 10.352895 8.619766 6.853692 48 H 7.009063 7.573969 8.532540 6.864852 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742947 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408847 4.183404 6.832176 4.136893 4.805318 22 C 6.630139 7.218191 1.368531 7.983887 8.491535 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713644 1.466523 9.229006 9.082045 25 C 4.524885 4.138693 7.343680 5.119428 4.769647 26 C 9.089190 9.062411 2.503048 10.450089 10.429766 27 C 8.086096 7.495276 2.473957 9.374120 8.860142 28 C 10.280441 10.050628 3.768628 11.631392 11.428046 29 C 9.401583 8.657396 3.750135 10.671024 10.009275 30 C 10.425309 9.874087 4.258832 11.736602 11.242195 31 C 11.767860 11.088267 5.685660 13.063116 12.444242 32 H 2.762138 3.828113 4.305725 3.979553 4.794002 33 H 4.117597 4.453681 3.625852 5.440117 5.704314 34 H 2.948122 4.201325 4.645755 4.234731 5.203377 35 H 4.561420 3.783856 4.042501 5.577355 4.943073 36 H 3.386629 2.934396 5.317674 4.161623 3.785818 37 H 4.563282 4.567145 4.301568 5.516597 5.516058 38 H 3.950531 2.846108 4.892410 4.996620 4.154610 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859062 8.636193 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350064 4.695234 7.061136 4.014596 5.210193 43 H 7.542373 8.249840 2.210084 8.887732 9.511549 44 H 5.392710 4.652203 8.082071 5.858650 5.164942 45 H 9.207313 9.450297 2.733278 10.574901 10.795516 46 H 7.330130 6.545241 2.659115 8.569882 7.894912 47 H 11.206159 11.074274 4.641329 12.567716 12.451898 48 H 9.742656 8.743324 4.614765 10.953838 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791842 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889519 2.532270 9.736539 0.000000 25 C 2.086654 7.655498 5.204228 8.115841 0.000000 26 C 8.910462 3.019373 11.032941 1.398951 9.210007 27 C 8.126307 3.764533 9.687885 1.398626 8.015501 28 C 9.991252 4.398999 12.128453 2.417414 10.087859 29 C 9.296292 4.943702 10.913593 2.418030 9.005929 30 C 10.170432 5.203059 12.078938 2.792512 9.998641 31 C 11.424609 6.606479 13.343502 4.219359 11.110400 32 H 4.767750 4.222083 4.827327 5.677456 5.908664 33 H 3.239186 3.779412 6.088763 4.654249 3.879716 34 H 2.642706 4.402557 5.188256 5.930568 4.126457 35 H 6.314924 4.844170 5.705687 4.822752 6.493037 36 H 5.973251 5.788579 4.299583 6.342465 6.424443 37 H 6.864153 4.693260 5.910818 5.330204 7.510001 38 H 3.744632 5.589141 5.043354 5.593853 3.222446 39 H 4.669767 7.182492 3.363347 7.317098 4.217483 40 H 4.587827 8.500851 2.156269 9.957272 5.816610 41 H 5.637117 9.353543 2.136792 9.739868 5.278685 42 H 1.077124 6.819320 4.894613 8.231699 3.143079 43 H 7.507758 1.076271 9.767089 2.938355 8.439176 44 H 3.127449 8.503137 5.729777 8.726137 1.077030 45 H 9.005019 2.721330 11.277821 2.156389 9.523223 46 H 7.544308 4.025675 8.785913 2.139168 7.330828 47 H 10.825761 5.057554 13.115260 3.397043 10.980271 48 H 9.665424 5.881907 11.063420 3.397907 9.161395 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700706 4.999878 6.808027 6.231147 7.041211 34 H 6.923231 6.443557 8.159220 7.755412 8.531041 35 H 6.172961 4.573598 7.098131 5.754561 6.922982 36 H 7.650977 6.267268 8.691243 7.496006 8.627381 37 H 6.514715 5.462688 7.588443 6.702690 7.674092 38 H 6.891050 5.291607 7.754819 6.369188 7.531033 39 H 8.694437 6.920958 9.574778 7.990970 9.265919 40 H 11.121564 10.208020 12.351333 11.532250 12.544071 41 H 11.112940 9.385131 12.036470 10.454500 11.740938 42 H 9.187485 8.623269 10.347453 9.848552 10.652777 43 H 2.910398 4.307467 4.243383 5.305603 5.282746 44 H 9.823158 8.485915 10.599476 9.368227 10.394101 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358957 3.320347 0.000000 34 H 9.900625 2.562845 1.772888 0.000000 35 H 8.158439 3.051447 4.241237 4.684682 0.000000 36 H 9.896337 2.503581 4.718174 4.514447 1.770872 37 H 8.971574 2.478921 4.893475 4.822193 1.768347 38 H 8.703060 4.021760 2.542105 3.481319 3.451790 39 H 10.411921 4.275018 4.487696 4.651915 3.447646 40 H 13.897057 4.515767 6.118435 4.701825 6.460992 41 H 12.878480 5.762695 6.552191 6.205033 5.489071 42 H 11.953111 4.685810 3.631675 2.541024 6.706772 43 H 6.615913 5.155744 4.595130 5.162651 5.902284 44 H 11.418299 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835338 5.862798 6.895532 6.658325 46 H 4.585395 5.543559 4.556087 5.982348 3.686139 47 H 2.667186 8.938090 7.672397 8.974670 8.124950 48 H 2.667297 8.013399 6.747048 8.315326 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791240 0.000000 39 H 3.055466 4.604983 2.384971 0.000000 40 H 4.984562 6.186025 5.968013 4.938623 0.000000 41 H 4.434152 6.199486 4.709916 2.494029 4.285751 42 H 6.207918 6.989134 4.556786 5.337883 4.230136 43 H 6.830529 5.666500 6.564169 8.234033 9.338810 44 H 7.101551 8.264567 3.739657 4.574155 6.584472 45 H 7.985994 6.764691 7.383907 9.193934 11.159251 46 H 5.410237 4.809969 4.430581 5.916686 9.453751 47 H 9.686109 8.518100 8.764759 10.624357 13.251033 48 H 7.716464 7.080935 6.490663 7.973158 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128134 0.000000 43 H 10.392403 7.465840 0.000000 44 H 5.474068 4.155702 9.290438 0.000000 45 H 11.551903 9.162476 2.247664 10.213658 0.000000 46 H 8.373044 8.100915 4.775003 7.773814 4.281633 47 H 13.082130 11.137062 4.691921 11.499564 2.448972 48 H 10.396477 10.303218 6.323592 9.415016 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651231797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253036934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1327 227. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003254 -0.000002161 2 9 0.000000366 -0.000003469 -0.000001015 3 9 0.000000059 -0.000000161 -0.000000624 4 8 -0.000000355 0.000001455 0.000000588 5 7 -0.000000652 -0.000001675 0.000002875 6 7 0.000000280 0.000000261 -0.000001376 7 7 -0.000001063 -0.000000394 0.000003981 8 7 -0.000001389 -0.000002390 0.000004986 9 7 -0.000000441 0.000005062 0.000000505 10 6 0.000000047 -0.000000304 -0.000000042 11 6 0.000000506 -0.000000623 -0.000001805 12 6 -0.000000171 -0.000001821 0.000001398 13 6 -0.000000030 -0.000000266 -0.000000255 14 6 0.000000658 0.000000979 -0.000003168 15 6 0.000000428 -0.000001106 -0.000001660 16 6 0.000000442 -0.000001785 -0.000000438 17 6 0.000000018 0.000001341 0.000000274 18 6 0.000000421 -0.000000552 -0.000001336 19 6 0.000000333 -0.000001871 -0.000000660 20 6 -0.000000033 0.000001451 -0.000000093 21 6 -0.000000481 -0.000003073 0.000003791 22 6 0.000000568 -0.000002562 -0.000001678 23 6 0.000000128 -0.000000182 -0.000000552 24 6 0.000000263 0.000000579 -0.000000912 25 6 -0.000000820 -0.000000475 0.000005379 26 6 0.000000071 -0.000000070 -0.000001032 27 6 -0.000000032 0.000002395 -0.000000438 28 6 0.000000006 0.000000975 -0.000000363 29 6 -0.000000367 0.000003626 -0.000000274 30 6 -0.000000193 0.000002913 -0.000000223 31 6 0.000000015 0.000004213 0.000000042 32 1 0.000000668 -0.000001888 -0.000002452 33 1 -0.000000303 -0.000001680 0.000001699 34 1 -0.000000005 -0.000003240 0.000000755 35 1 0.000000485 0.000002240 -0.000002636 36 1 0.000000689 0.000001331 -0.000003269 37 1 0.000000998 0.000000729 -0.000004503 38 1 -0.000000529 0.000001389 0.000001889 39 1 -0.000000266 0.000002615 0.000000440 40 1 0.000000402 -0.000003117 -0.000001078 41 1 -0.000000206 0.000002705 0.000000175 42 1 -0.000000497 -0.000004339 0.000003079 43 1 0.000000597 -0.000003425 -0.000001693 44 1 -0.000001507 0.000000395 0.000006282 45 1 0.000000422 -0.000001516 -0.000001383 46 1 -0.000000048 0.000002991 -0.000000501 47 1 0.000000193 0.000000526 -0.000000673 48 1 -0.000000303 0.000005068 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000061 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= -1.77D-11 DEPred=-6.90D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.70153180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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-0.00000 -0.00000 -3.13922 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.199701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568422 2.601303 2 9 0 -3.556840 -0.948646 1.732516 3 9 0 -6.924159 -0.956254 -1.508458 4 8 0 -0.782462 0.317888 -1.213048 5 7 0 -2.185537 1.986132 0.811784 6 7 0 1.563816 -1.043249 0.235931 7 7 0 -1.977183 2.728127 -0.296777 8 7 0 -3.800023 3.456456 0.806328 9 7 0 8.661269 0.770419 -1.745201 10 6 0 -1.503148 -0.183664 -0.114870 11 6 0 -0.863785 -1.545491 0.272741 12 6 0 -1.377455 0.813523 1.056479 13 6 0 -2.968397 -0.395089 -0.486708 14 6 0 -0.773876 -2.473121 -0.935632 15 6 0 0.492095 -1.363892 0.888208 16 6 0 -3.929419 -0.769900 0.444901 17 6 0 -3.407397 -0.218007 -1.795944 18 6 0 2.656652 -0.934443 1.064374 19 6 0 -5.260749 -0.965022 0.137131 20 6 0 -4.734524 -0.403544 -2.158111 21 6 0 -3.281095 2.423659 1.445413 22 6 0 2.397087 -1.182570 2.384955 23 6 0 -5.637954 -0.774195 -1.180014 24 6 0 3.953449 -0.572925 0.482730 25 6 0 -2.970401 3.596940 -0.251939 26 6 0 5.120810 -0.537386 1.252839 27 6 0 4.031245 -0.254665 -0.876981 28 6 0 6.331913 -0.191546 0.686070 29 6 0 5.237746 0.091835 -1.455194 30 6 0 6.396825 0.125673 -0.674853 31 6 0 7.646060 0.481552 -1.265327 32 1 0 -1.518429 -1.986317 1.025285 33 1 0 -0.334432 1.113639 1.139848 34 1 0 -1.701188 0.378220 1.996744 35 1 0 -0.098824 -2.050025 -1.675083 36 1 0 -1.754756 -2.608250 -1.388273 37 1 0 -0.394626 -3.447260 -0.632352 38 1 0 -1.022499 1.255040 -1.303280 39 1 0 -2.679144 0.066401 -2.540508 40 1 0 -5.972090 -1.251240 0.896108 41 1 0 -5.068054 -0.265297 -3.175538 42 1 0 -3.649227 1.970894 2.350774 43 1 0 3.071660 -1.160806 3.223309 44 1 0 -3.091786 4.355842 -1.006477 45 1 0 5.088276 -0.786898 2.303827 46 1 0 3.129403 -0.282531 -1.469873 47 1 0 7.228776 -0.167809 1.287727 48 1 0 5.289351 0.337042 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.520999 4.240003 6.279422 0.000000 5 N 4.941972 3.367661 6.041167 2.975164 0.000000 6 N 2.557707 5.335714 8.665805 3.075265 4.854524 7 N 5.853840 4.486870 6.286127 2.841858 1.350139 8 N 7.008935 4.507980 5.881367 4.799392 2.183677 9 N 9.329283 12.819201 15.682570 9.469532 11.210234 10 C 3.787828 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120852 6.344131 2.384610 3.809194 12 C 3.544484 2.883052 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822971 14 C 3.954015 4.145833 6.360424 2.804775 4.993114 15 C 1.743645 4.156821 7.804549 2.977945 4.289314 16 C 5.209069 1.352301 3.580336 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741757 3.626488 18 C 2.533757 6.249328 9.920275 4.310741 5.660420 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127033 4.585648 21 C 5.786123 3.395719 5.781097 4.212463 1.339089 22 C 1.710648 5.994135 10.104232 5.030560 5.789300 23 C 7.460997 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622833 11.064995 5.108626 6.659144 25 C 6.973047 4.994430 6.159758 4.057461 2.083800 26 C 4.693866 8.700623 12.364525 6.454511 7.742441 27 C 4.962487 8.054200 10.995993 4.859274 6.820666 28 C 6.064791 9.972748 13.458238 7.381091 8.792329 29 C 6.276922 9.412165 12.207099 6.029315 7.989536 30 C 6.749112 10.296846 13.390820 7.201997 8.906646 31 C 8.172087 11.684926 14.643007 8.430273 10.160633 32 H 2.789244 2.394172 6.058284 3.295625 4.033729 33 H 3.239393 3.871459 7.397464 2.523900 2.072549 34 H 3.183852 2.296483 6.430139 3.339230 2.055263 35 H 4.385296 4.978217 6.914427 2.507559 5.179715 36 H 4.821293 3.967508 5.428283 3.088421 5.112159 37 H 3.909533 4.672823 7.043257 3.829356 5.900394 38 H 5.132293 4.527160 6.305672 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328690 3.894468 40 H 6.937043 2.573825 2.602958 5.817468 4.982537 41 H 8.298028 5.180707 2.588764 4.749502 5.410783 42 H 5.647607 2.985714 5.846969 4.863290 2.123937 43 H 2.442976 6.797389 11.061096 6.059872 6.584588 44 H 7.926604 5.987984 6.569431 4.656256 3.121360 45 H 4.423411 8.665483 12.603999 6.932137 7.926175 46 H 4.890312 7.443444 10.076184 3.966000 6.213001 47 H 6.762499 10.822987 14.448039 8.406528 9.669295 48 H 7.097245 9.893127 12.322245 6.208001 8.342770 6 7 8 9 10 6 N 0.000000 7 N 5.200550 0.000000 8 N 7.024490 2.251677 0.000000 9 N 7.588683 10.913626 13.000342 0.000000 10 C 3.204406 2.955727 4.401672 10.338454 0.000000 11 C 2.479284 4.452843 5.824576 10.008106 1.553577 12 C 3.573790 2.420058 3.593954 10.422439 1.543450 13 C 4.635005 3.282233 4.147041 11.755481 1.526406 14 C 2.980251 5.376714 6.881270 10.009891 2.539114 15 C 1.294938 4.924037 6.454823 8.844520 2.525886 16 C 5.504000 4.074003 4.243755 12.872240 2.558086 17 C 5.433460 3.601765 4.519696 12.109180 2.540344 18 C 1.375662 6.061318 7.812505 6.845122 4.388419 19 C 6.825729 4.960789 4.704361 14.155477 3.846243 20 C 6.768290 4.568901 4.955885 13.453474 3.829487 21 C 6.079100 2.197296 1.320752 12.471298 3.520470 22 C 2.309125 6.451316 7.900431 7.753214 4.739070 23 C 7.344575 5.142724 5.022147 14.393508 4.310438 24 C 2.447950 6.832055 8.743967 5.378831 5.503009 25 C 6.506036 1.320352 1.352013 12.062952 4.057658 26 C 3.733926 7.965324 9.784243 4.820109 6.772929 27 C 2.819334 6.733120 8.828064 4.820967 5.587072 28 C 4.864440 8.861803 10.769332 3.501764 7.875897 29 C 4.200724 7.768344 9.905374 3.502155 6.878374 30 C 5.055085 8.777227 10.828837 2.586320 7.925834 31 C 6.447673 9.929350 12.006441 1.159471 9.245219 32 H 3.318538 4.917752 5.905708 10.904194 2.133013 33 H 3.012072 2.714607 4.196468 9.453251 2.150166 34 H 3.972566 3.295220 3.911232 11.024359 2.194048 35 H 2.725792 5.315891 7.083616 9.203209 2.808860 36 H 4.012504 5.451399 6.766095 10.956112 2.750178 37 H 3.220044 6.383768 7.831208 10.051691 3.485350 38 H 3.786862 2.023476 4.124478 9.705953 1.926969 39 H 5.190630 3.551319 4.893890 11.390045 2.707253 40 H 7.567627 5.763473 5.185397 15.006626 4.704597 41 H 7.498335 5.177000 5.595945 13.842431 4.699245 42 H 6.382275 3.221592 2.148243 13.029446 3.914993 43 H 3.348409 7.280496 8.624438 7.723953 5.746922 44 H 7.236601 2.096538 2.144005 12.309967 4.891406 45 H 4.094353 8.308986 9.962450 5.620155 7.047046 46 H 2.437113 6.042966 8.196223 5.637912 4.827664 47 H 5.827902 9.779917 11.619012 3.482954 8.843870 48 H 4.827375 7.962469 10.164627 3.483764 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166906 3.064927 1.389943 3.842432 4.483206 17 C 3.537178 3.649799 1.392184 3.572269 4.870704 18 C 3.659718 4.396528 5.859857 4.258647 2.213768 19 C 4.437187 4.369027 2.443129 4.853577 5.815361 20 C 4.711233 4.804660 2.431639 4.632962 6.125347 21 C 4.792984 2.523421 3.431649 5.994495 5.375219 22 C 3.902108 4.471734 6.136367 4.769363 2.429430 23 C 5.049563 5.067011 2.784050 5.158035 6.496367 24 C 4.918914 5.538046 6.991665 5.288676 3.573656 25 C 5.581910 3.463647 3.998928 6.491364 6.156190 26 C 6.147539 6.640102 8.275357 6.579042 4.716044 27 C 5.191282 5.842374 7.011920 5.292842 4.107537 28 C 7.333626 7.783426 9.376172 7.637260 5.959760 29 C 6.549448 7.112680 8.277430 6.556565 5.489251 30 C 7.510471 7.994377 9.381576 7.631559 6.287114 31 C 8.882117 9.323347 10.679018 8.929396 7.695622 32 H 1.090509 2.803560 2.630691 2.153261 2.109125 33 H 2.846588 1.088539 3.443794 4.167202 2.623858 34 H 2.715528 1.085537 2.893330 4.193909 3.012357 35 H 2.152612 4.158874 3.519303 1.086965 2.718533 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217453 2.426807 2.678849 3.754485 3.735695 39 H 3.715925 3.897551 2.124791 3.557365 4.884525 40 H 5.154605 5.039806 3.415750 5.645325 6.465171 41 H 5.586180 5.717897 3.413973 5.322747 6.973966 42 H 4.943872 2.859311 3.756689 6.230359 5.514566 43 H 4.933716 5.328015 7.129715 5.814387 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010663 45 H 6.334650 6.776643 8.535255 6.906682 4.843736 46 H 4.536223 5.281624 6.177576 4.507736 3.699362 47 H 8.271501 8.665084 10.352903 8.619757 6.853692 48 H 7.009063 7.573988 8.532547 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617186 6.742950 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408837 4.183389 6.832194 4.136882 4.805301 22 C 6.630143 7.218194 1.368531 7.983890 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885419 7.713648 1.466523 9.229010 9.082049 25 C 4.524886 4.138688 7.343694 5.119430 4.769643 26 C 9.089195 9.062416 2.503048 10.450093 10.429770 27 C 8.086100 7.495281 2.473957 9.374124 8.860146 28 C 10.280447 10.050634 3.768628 11.631398 11.428051 29 C 9.401589 8.657402 3.750135 10.671029 10.009279 30 C 10.425316 9.874093 4.258832 11.736608 11.242200 31 C 11.767868 11.088275 5.685661 13.063123 12.444249 32 H 2.762135 3.828113 4.305725 3.979550 4.794002 33 H 4.117597 4.453680 3.625868 5.440117 5.704314 34 H 2.948120 4.201323 4.645768 4.234729 5.203374 35 H 4.561416 3.783854 4.042498 5.577349 4.943069 36 H 3.386623 2.934395 5.317671 4.161615 3.785815 37 H 4.563276 4.567144 4.301561 5.516590 5.516055 38 H 3.950532 2.846106 4.892419 4.996621 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350046 4.695214 7.061155 4.014576 5.210170 43 H 7.542378 8.249845 2.210084 8.887737 9.511553 44 H 5.392713 4.652200 8.082084 5.858655 5.164940 45 H 9.207319 9.450302 2.733278 10.574905 10.795520 46 H 7.330134 6.545245 2.659115 8.569884 7.894914 47 H 11.206167 11.074281 4.641329 12.567722 12.451904 48 H 9.742662 8.743330 4.614766 10.953842 10.057219 21 22 23 24 25 21 C 0.000000 22 C 6.791861 0.000000 23 C 4.761714 8.799868 0.000000 24 C 7.889543 2.532270 9.736542 0.000000 25 C 2.086654 7.655512 5.204228 8.115862 0.000000 26 C 8.910492 3.019373 11.032944 1.398951 9.210034 27 C 8.126331 3.764533 9.687888 1.398626 8.015523 28 C 9.991287 4.398999 12.128457 2.417414 10.087891 29 C 9.296320 4.943703 10.913597 2.418031 9.005958 30 C 10.170467 5.203059 12.078943 2.792512 9.998674 31 C 11.424648 6.606480 13.343508 4.219360 11.110439 32 H 4.767744 4.222082 4.827326 5.677455 5.908662 33 H 3.239188 3.779427 6.088762 4.654270 3.879715 34 H 2.642706 4.402571 5.188254 5.930584 4.126456 35 H 6.314918 4.844168 5.705682 4.822748 6.493036 36 H 5.973239 5.788577 4.299576 6.342461 6.424440 37 H 6.864146 4.693254 5.910812 5.330194 7.509999 38 H 3.744628 5.589149 5.043354 5.593867 3.222443 39 H 4.669751 7.182495 3.363347 7.317103 4.217474 40 H 4.587819 8.500854 2.156270 9.957275 5.816615 41 H 5.637100 9.353545 2.136792 9.739871 5.278679 42 H 1.077124 6.819342 4.894590 8.231724 3.143079 43 H 7.507782 1.076271 9.767093 2.938355 8.439195 44 H 3.127449 8.503150 5.729779 8.726157 1.077030 45 H 9.005049 2.721329 11.277824 2.156388 9.523248 46 H 7.544325 4.025675 8.785915 2.139168 7.330844 47 H 10.825800 5.057555 13.115266 3.397044 10.980306 48 H 9.665452 5.881907 11.063425 3.397907 9.161424 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709409 2.447037 2.447019 1.426849 32 H 6.799314 6.116872 8.060034 7.491154 8.366733 33 H 5.700730 4.999900 6.808053 6.231171 7.041238 34 H 6.923249 6.443572 8.159241 7.755430 8.531062 35 H 6.172955 4.573593 7.098124 5.754554 6.922975 36 H 7.650971 6.267264 8.691236 7.496001 8.627374 37 H 6.514702 5.462678 7.588429 6.702677 7.674078 38 H 6.891065 5.291623 7.754837 6.369207 7.531053 39 H 8.694442 6.920963 9.574784 7.990976 9.265926 40 H 11.121568 10.208023 12.351339 11.532255 12.544077 41 H 11.112943 9.385134 12.036474 10.454504 11.740943 42 H 9.187518 8.623292 10.347490 9.848581 10.652812 43 H 2.910398 4.307467 4.243383 5.305603 5.282747 44 H 9.823184 8.485937 10.599508 9.368256 10.394135 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140403 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141723 3.399454 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358986 3.320347 0.000000 34 H 9.900647 2.562843 1.772888 0.000000 35 H 8.158432 3.051447 4.241241 4.684683 0.000000 36 H 9.896329 2.503580 4.718175 4.514444 1.770872 37 H 8.971558 2.478921 4.893477 4.822193 1.768347 38 H 8.703082 4.021760 2.542106 3.481320 3.451792 39 H 10.411929 4.275020 4.487695 4.651912 3.447647 40 H 13.897064 4.515764 6.118436 4.701824 6.460986 41 H 12.878486 5.762696 6.552190 6.205030 5.489069 42 H 11.953151 4.685802 3.631679 2.541024 6.706763 43 H 6.615914 5.155743 4.595147 5.162668 5.902281 44 H 11.418339 6.842989 4.766718 5.174416 7.102112 45 H 4.570567 6.835336 5.862819 6.895550 6.658319 46 H 4.585396 5.543559 4.556105 5.982360 3.686135 47 H 2.667186 8.938089 7.672424 8.974692 8.124943 48 H 2.667297 8.013398 6.747072 8.315343 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932992 4.791241 0.000000 39 H 3.055469 4.604985 2.384967 0.000000 40 H 4.984554 6.186016 5.968015 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207902 6.989124 4.556781 5.337864 4.230118 43 H 6.830525 5.666492 6.564180 8.234037 9.338815 44 H 7.101549 8.264566 3.739655 4.574148 6.584478 45 H 7.985988 6.764680 7.383922 9.193939 11.159256 46 H 5.410234 4.809962 4.430595 5.916691 9.453753 47 H 9.686102 8.518084 8.764779 10.624364 13.251039 48 H 7.716459 7.080923 6.490682 7.973164 11.870877 41 42 43 44 45 41 H 0.000000 42 H 6.128110 0.000000 43 H 10.392407 7.465868 0.000000 44 H 5.474065 4.155701 9.290456 0.000000 45 H 11.551907 9.162509 2.247664 10.213682 0.000000 46 H 8.373046 8.100932 4.775003 7.773831 4.281633 47 H 13.082135 11.137103 4.691922 11.499600 2.448973 48 H 10.396481 10.303246 6.323593 9.415046 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899123 0.0621042 0.0603548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7645987679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7247792772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 -0.000003376 -0.000001938 2 9 0.000000446 -0.000003475 -0.000000682 3 9 0.000000305 -0.000000115 -0.000000565 4 8 -0.000000086 0.000001278 0.000000715 5 7 -0.000000489 -0.000002031 0.000003060 6 7 0.000000425 0.000000167 -0.000001457 7 7 -0.000000673 0.000000010 0.000004105 8 7 -0.000000557 -0.000002069 0.000005260 9 7 -0.000000434 0.000005120 0.000000486 10 6 0.000000114 -0.000000359 -0.000000018 11 6 0.000000363 -0.000000508 -0.000002000 12 6 -0.000000221 -0.000001893 0.000001281 13 6 0.000000117 -0.000000290 -0.000000055 14 6 0.000000717 0.000001005 -0.000003182 15 6 0.000000533 -0.000001044 -0.000001794 16 6 -0.000000062 -0.000001944 -0.000000731 17 6 -0.000000239 0.000001357 -0.000000082 18 6 0.000000166 -0.000000673 -0.000001377 19 6 0.000000260 -0.000001805 -0.000000906 20 6 -0.000000190 0.000001378 0.000000046 21 6 -0.000000928 -0.000002884 0.000003562 22 6 0.000000515 -0.000002449 -0.000001630 23 6 0.000000100 -0.000000175 -0.000000402 24 6 0.000000101 0.000000572 -0.000001029 25 6 -0.000001807 -0.000000802 0.000005051 26 6 0.000000433 -0.000000065 -0.000000987 27 6 0.000000010 0.000002473 -0.000000634 28 6 0.000000184 0.000001141 -0.000000915 29 6 -0.000000001 0.000003606 -0.000000011 30 6 -0.000000091 0.000002941 -0.000000139 31 6 -0.000000531 0.000004008 0.000000335 32 1 0.000000667 -0.000001866 -0.000002402 33 1 -0.000000269 -0.000001627 0.000001673 34 1 0.000000014 -0.000003276 0.000000808 35 1 0.000000495 0.000002229 -0.000002627 36 1 0.000000677 0.000001327 -0.000003255 37 1 0.000001007 0.000000728 -0.000004505 38 1 -0.000000536 0.000001498 0.000001947 39 1 -0.000000238 0.000002581 0.000000427 40 1 0.000000468 -0.000003079 -0.000001116 41 1 -0.000000179 0.000002707 0.000000178 42 1 -0.000000438 -0.000004358 0.000003122 43 1 0.000000573 -0.000003365 -0.000001672 44 1 -0.000001449 0.000000364 0.000006300 45 1 0.000000387 -0.000001521 -0.000001259 46 1 -0.000000064 0.000002968 -0.000000493 47 1 0.000000048 0.000000532 -0.000000676 48 1 -0.000000361 0.000005063 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001870 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 0.000000080 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= 6.37D-12 DEPred=-7.20D-12 R=-8.84D-01 Trust test=-8.84D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.01322071D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13000 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 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0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.677315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568465 2.601291 2 9 0 -3.556835 -0.948630 1.732521 3 9 0 -6.924173 -0.956224 -1.508432 4 8 0 -0.782461 0.317861 -1.213065 5 7 0 -2.185506 1.986126 0.811773 6 7 0 1.563809 -1.043266 0.235924 7 7 0 -1.977161 2.728110 -0.296797 8 7 0 -3.799965 3.456479 0.806340 9 7 0 8.661248 0.770488 -1.745175 10 6 0 -1.503146 -0.183681 -0.114882 11 6 0 -0.863792 -1.545512 0.272730 12 6 0 -1.377434 0.813508 1.056463 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773888 -2.473143 -0.935643 15 6 0 0.492088 -1.363920 0.888198 16 6 0 -3.929420 -0.769889 0.444907 17 6 0 -3.407405 -0.218018 -1.795945 18 6 0 2.656642 -0.934461 1.064370 19 6 0 -5.260754 -0.964998 0.137147 20 6 0 -4.734537 -0.403544 -2.158103 21 6 0 -3.281043 2.423677 1.445420 22 6 0 2.397077 -1.182600 2.384949 23 6 0 -5.637965 -0.774177 -1.179997 24 6 0 3.953438 -0.572927 0.482731 25 6 0 -2.970366 3.596938 -0.251949 26 6 0 5.120793 -0.537364 1.252848 27 6 0 4.031238 -0.254674 -0.876980 28 6 0 6.331894 -0.191506 0.686085 29 6 0 5.237737 0.091843 -1.455187 30 6 0 6.396810 0.125706 -0.674838 31 6 0 7.646042 0.481604 -1.265305 32 1 0 -1.518439 -1.986333 1.025274 33 1 0 -0.334408 1.113614 1.139823 34 1 0 -1.701164 0.378211 1.996732 35 1 0 -0.098828 -2.050054 -1.675091 36 1 0 -1.754767 -2.608262 -1.388288 37 1 0 -0.394649 -3.447286 -0.632361 38 1 0 -1.022492 1.255014 -1.303300 39 1 0 -2.679154 0.066376 -2.540516 40 1 0 -5.972094 -1.251203 0.896129 41 1 0 -5.068072 -0.265301 -3.175529 42 1 0 -3.649164 1.970924 2.350792 43 1 0 3.071648 -1.160839 3.223304 44 1 0 -3.091753 4.355837 -1.006490 45 1 0 5.088256 -0.786868 2.303838 46 1 0 3.129400 -0.282558 -1.469879 47 1 0 7.228752 -0.167750 1.287749 48 1 0 5.289345 0.337046 -2.506093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722100 4.673628 0.000000 4 O 4.521007 4.240004 6.279424 0.000000 5 N 4.941975 3.367657 6.041171 2.975166 0.000000 6 N 2.557707 5.335705 8.665806 3.075259 4.854501 7 N 5.853849 4.486861 6.286121 2.841858 1.350139 8 N 7.008934 4.507983 5.881394 4.799401 2.183677 9 N 9.329282 12.819177 15.682568 9.469512 11.210167 10 C 3.787832 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544488 2.883050 6.362150 2.398002 1.444952 13 C 4.969814 2.361704 4.123946 2.411270 2.822975 14 C 3.954011 4.145846 6.360436 2.804771 4.993116 15 C 1.743645 4.156817 7.804549 2.977947 4.289308 16 C 5.209064 1.352301 3.580335 3.719600 3.281988 17 C 6.196667 3.606410 3.604895 2.741760 3.626497 18 C 2.533757 6.249314 9.920273 4.310737 5.660392 19 C 6.519254 2.334272 2.339866 4.850145 4.315252 20 C 7.350511 4.101348 2.349901 4.127036 4.585656 21 C 5.786119 3.395724 5.781122 4.212471 1.339089 22 C 1.710648 5.994121 10.104226 5.030562 5.789282 23 C 7.460992 3.583894 1.339904 4.976903 4.848288 24 C 3.971890 7.622816 11.064993 5.108617 6.659103 25 C 6.973054 4.994423 6.159759 4.057465 2.083801 26 C 4.693865 8.700601 12.364519 6.454499 7.742387 27 C 4.962488 8.054187 10.995997 4.859264 6.820629 28 C 6.064790 9.972725 13.458233 7.381076 8.792269 29 C 6.276922 9.412150 12.207102 6.029303 7.989490 30 C 6.749111 10.296826 13.390819 7.201982 8.906588 31 C 8.172086 11.684905 14.643006 8.430255 10.160570 32 H 2.789242 2.394177 6.058280 3.295624 4.033732 33 H 3.239403 3.871457 7.397466 2.523897 2.072549 34 H 3.183848 2.296483 6.430142 3.339229 2.055263 35 H 4.385291 4.978230 6.914447 2.507557 5.179717 36 H 4.821291 3.967528 5.428298 3.088411 5.112162 37 H 3.909527 4.672833 7.043265 3.829353 5.900395 38 H 5.132304 4.527157 6.305672 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328694 3.894479 40 H 6.937035 2.573825 2.602957 5.817469 4.982536 41 H 8.298026 5.180707 2.588764 4.749505 5.410793 42 H 5.647597 2.985730 5.847008 4.863300 2.123937 43 H 2.442975 6.797372 11.061087 6.059875 6.584569 44 H 7.926612 5.987976 6.569428 4.656259 3.121361 45 H 4.423411 8.665459 12.603990 6.932125 7.926120 46 H 4.890313 7.443438 10.076192 3.965995 6.212977 47 H 6.762498 10.822961 14.448032 8.406511 9.669229 48 H 7.097245 9.893115 12.322252 6.207988 8.342727 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588683 10.913562 13.000254 0.000000 10 C 3.204398 2.955725 4.401681 10.338434 0.000000 11 C 2.479284 4.452841 5.824583 10.008106 1.553577 12 C 3.573766 2.420059 3.593955 10.422388 1.543451 13 C 4.635001 3.282229 4.147059 11.755467 1.526407 14 C 2.980258 5.376711 6.881284 10.009909 2.539114 15 C 1.294938 4.924035 6.454818 8.844520 2.525885 16 C 5.503996 4.073995 4.243769 12.872224 2.558087 17 C 5.433460 3.601765 4.519725 12.109175 2.540345 18 C 1.375662 6.061298 7.812471 6.845122 4.388410 19 C 6.825726 4.960780 4.704379 14.155465 3.846244 20 C 6.768292 4.568899 4.955918 13.453473 3.829488 21 C 6.079075 2.197296 1.320752 12.471217 3.520479 22 C 2.309125 6.451308 7.900405 7.753213 4.739065 23 C 7.344576 5.142718 5.022174 14.393503 4.310439 24 C 2.447950 6.832021 8.743917 5.378830 5.502996 25 C 6.506017 1.320352 1.352012 12.062877 4.057660 26 C 3.733927 7.965280 9.784175 4.820109 6.772913 27 C 2.819334 6.733088 8.828022 4.820966 5.587060 28 C 4.864441 8.861750 10.769254 3.501764 7.875879 29 C 4.200724 7.768302 9.905318 3.502154 6.878360 30 C 5.055085 8.777175 10.828765 2.586319 7.925817 31 C 6.447673 9.929291 12.006359 1.159471 9.245200 32 H 3.318539 4.917751 5.905717 10.904196 2.133013 33 H 3.012041 2.714611 4.196465 9.453189 2.150165 34 H 3.972542 3.295220 3.911232 11.024307 2.194048 35 H 2.725796 5.315890 7.083630 9.203223 2.808863 36 H 4.012508 5.451393 6.766115 10.956126 2.750176 37 H 3.220060 6.383766 7.831220 10.051728 3.485351 38 H 3.786853 2.023476 4.124486 9.705918 1.926968 39 H 5.190632 3.551323 4.893920 11.390042 2.707253 40 H 7.567624 5.763462 5.185410 15.006613 4.704598 41 H 7.498338 5.177000 5.595982 13.842435 4.699246 42 H 6.382249 3.221592 2.148243 13.029361 3.915006 43 H 3.348409 7.280488 8.624408 7.723952 5.746918 44 H 7.236585 2.096538 2.144005 12.309891 4.891406 45 H 4.094355 8.308941 9.962378 5.620155 7.047030 46 H 2.437113 6.042947 8.196199 5.637911 4.827658 47 H 5.827902 9.779858 11.618924 3.482954 8.843849 48 H 4.827374 7.962430 10.164577 3.483762 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483204 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659717 4.396502 5.859851 4.258653 2.213768 19 C 4.437190 4.369028 2.443129 4.853591 5.815360 20 C 4.711232 4.804664 2.431639 4.632968 6.125347 21 C 4.792991 2.523421 3.431668 5.994508 5.375212 22 C 3.902107 4.471718 6.136361 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158047 6.496367 24 C 4.918915 5.538011 6.991657 5.288687 3.573656 25 C 5.581911 3.463648 3.998930 6.491367 6.156187 26 C 6.147540 6.640059 8.275345 6.579057 4.716045 27 C 5.191282 5.842341 7.011915 5.292852 4.107537 28 C 7.333628 7.783378 9.376159 7.637277 5.959760 29 C 6.549449 7.112642 8.277423 6.556577 5.489252 30 C 7.510472 7.994332 9.381565 7.631575 6.287114 31 C 8.882118 9.323298 10.679006 8.929413 7.695622 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623849 34 H 2.715527 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678849 3.754481 3.735697 39 H 3.715922 3.897555 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645341 6.465169 41 H 5.586179 5.717901 3.413974 5.322751 6.973967 42 H 4.943882 2.859311 3.756715 6.230378 5.514557 43 H 4.933716 5.328000 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780872 7.211968 7.010662 45 H 6.334652 6.776600 8.535241 6.906699 4.843737 46 H 4.536223 5.281602 6.177576 4.507740 3.699363 47 H 8.271503 8.665033 10.352888 8.619776 6.853693 48 H 7.009064 7.573953 8.532542 6.864857 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742949 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408853 4.183415 6.832158 4.136901 4.805330 22 C 6.630133 7.218193 1.368531 7.983881 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885409 7.713646 1.466523 9.229002 9.082049 25 C 4.524883 4.138697 7.343671 5.119427 4.769652 26 C 9.089181 9.062411 2.503048 10.450081 10.429767 27 C 8.086094 7.495282 2.473957 9.374120 8.860150 28 C 10.280432 10.050629 3.768628 11.631385 11.428048 29 C 9.401580 8.657402 3.750136 10.671024 10.009283 30 C 10.425303 9.874090 4.258832 11.736599 11.242200 31 C 11.767854 11.088271 5.685661 13.063113 12.444248 32 H 2.762135 3.828107 4.305725 3.979550 4.793996 33 H 4.117597 4.453683 3.625835 5.440117 5.704316 34 H 2.948121 4.201326 4.645738 4.234731 5.203379 35 H 4.561431 3.783866 4.042501 5.577368 4.943085 36 H 3.386641 2.934393 5.317676 4.161636 3.785819 37 H 4.563285 4.567143 4.301576 5.516600 5.516057 38 H 3.950530 2.846108 4.892411 4.996619 4.154609 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350075 4.695247 7.061115 4.014610 5.210209 43 H 7.542367 8.249843 2.210084 8.887725 9.511549 44 H 5.392708 4.652206 8.082064 5.858648 5.164945 45 H 9.207302 9.450295 2.733279 10.574890 10.795514 46 H 7.330132 6.545251 2.659115 8.569886 7.894922 47 H 11.206148 11.074274 4.641329 12.567707 12.451899 48 H 9.742656 8.743333 4.614766 10.953841 10.057225 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761740 8.799862 0.000000 24 C 7.889494 2.532270 9.736539 0.000000 25 C 2.086654 7.655499 5.204230 8.115824 0.000000 26 C 8.910426 3.019372 11.032937 1.398951 9.209980 27 C 8.126288 3.764533 9.687889 1.398626 8.015488 28 C 9.991213 4.398999 12.128450 2.417414 10.087828 29 C 9.296267 4.943703 10.913598 2.418030 9.005911 30 C 10.170398 5.203059 12.078940 2.792512 9.998613 31 C 11.424573 6.606479 13.343504 4.219359 11.110370 32 H 4.767754 4.222082 4.827322 5.677456 5.908664 33 H 3.239184 3.779411 6.088764 4.654225 3.879718 34 H 2.642705 4.402548 5.188257 5.930547 4.126456 35 H 6.314930 4.844166 5.705701 4.822755 6.493041 36 H 5.973259 5.788579 4.299591 6.342469 6.424442 37 H 6.864156 4.693261 5.910819 5.330218 7.510002 38 H 3.744634 5.589150 5.043353 5.593850 3.222447 39 H 4.669777 7.182498 3.363347 7.317104 4.217489 40 H 4.587834 8.500842 2.156269 9.957265 5.816608 41 H 5.637130 9.353545 2.136792 9.739873 5.278691 42 H 1.077124 6.819305 4.894628 8.231670 3.143080 43 H 7.507750 1.076271 9.767085 2.938355 8.439181 44 H 3.127449 8.503141 5.729777 8.726122 1.077030 45 H 9.004979 2.721328 11.277815 2.156389 9.523193 46 H 7.544299 4.025676 8.785922 2.139168 7.330825 47 H 10.825717 5.057553 13.115256 3.397044 10.980235 48 H 9.665404 5.881907 11.063429 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700677 4.999857 6.807995 6.231123 7.041182 34 H 6.923203 6.443539 8.159191 7.755391 8.531015 35 H 6.172966 4.573600 7.098137 5.754564 6.922987 36 H 7.650984 6.267270 8.691250 7.496010 8.627387 37 H 6.514734 5.462699 7.588464 6.702704 7.674111 38 H 6.891043 5.291606 7.754810 6.369184 7.531025 39 H 8.694440 6.920967 9.574782 7.990979 9.265926 40 H 11.121554 10.208018 12.351324 11.532249 12.544066 41 H 11.112943 9.385141 12.036475 10.454512 11.740947 42 H 9.187445 8.623247 10.347410 9.848525 10.652740 43 H 2.910397 4.307467 4.243381 5.305603 5.282746 44 H 9.823133 8.485905 10.599447 9.368211 10.394076 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358927 3.320350 0.000000 34 H 9.900598 2.562848 1.772888 0.000000 35 H 8.158445 3.051447 4.241230 4.684681 0.000000 36 H 9.896343 2.503583 4.718170 4.514450 1.770872 37 H 8.971594 2.478920 4.893472 4.822192 1.768347 38 H 8.703050 4.021759 2.542107 3.481320 3.451790 39 H 10.411928 4.275013 4.487699 4.651916 3.447654 40 H 13.897052 4.515765 6.118435 4.701825 6.461005 41 H 12.878490 5.762689 6.552194 6.205034 5.489083 42 H 11.953071 4.685816 3.631672 2.541023 6.706780 43 H 6.615913 5.155743 4.595133 5.162644 5.902279 44 H 11.418271 6.842989 4.766721 5.174416 7.102117 45 H 4.570566 6.835340 5.862768 6.895502 6.658330 46 H 4.585395 5.543559 4.556073 5.982337 3.686138 47 H 2.667186 8.938092 7.672363 8.974638 8.124957 48 H 2.667297 8.013400 6.747026 8.315308 5.951573 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055456 4.604980 2.384972 0.000000 40 H 4.984578 6.186029 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709916 2.494028 4.285751 42 H 6.207931 6.989140 4.556789 5.337895 4.230148 43 H 6.830527 5.666499 6.564181 8.234039 9.338800 44 H 7.101547 8.264567 3.739658 4.574160 6.584468 45 H 7.986003 6.764713 7.383900 9.193936 11.159238 46 H 5.410235 4.809975 4.430585 5.916699 9.453754 47 H 9.686119 8.518123 8.764749 10.624360 13.251021 48 H 7.716466 7.080948 6.490660 7.973169 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128150 0.000000 43 H 10.392405 7.465825 0.000000 44 H 5.474073 4.155702 9.290446 0.000000 45 H 11.551904 9.162431 2.247661 10.213630 0.000000 46 H 8.373057 8.100904 4.775005 7.773814 4.281633 47 H 13.082134 11.137013 4.691919 11.499530 2.448972 48 H 10.396492 10.303196 6.323593 9.415004 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653437518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255242745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003161 -0.000002106 2 9 0.000000382 -0.000003481 -0.000000999 3 9 0.000000029 -0.000000160 -0.000000670 4 8 -0.000000429 0.000001498 0.000000511 5 7 -0.000000747 -0.000001521 0.000002961 6 7 0.000000188 0.000000153 -0.000001369 7 7 -0.000001224 -0.000000698 0.000003816 8 7 -0.000001769 -0.000002694 0.000004896 9 7 -0.000000257 0.000005080 0.000000447 10 6 -0.000000104 -0.000000293 0.000000121 11 6 0.000000568 -0.000000873 -0.000001819 12 6 -0.000000204 -0.000001791 0.000001419 13 6 0.000000039 -0.000000264 -0.000000241 14 6 0.000000633 0.000001075 -0.000003095 15 6 0.000000370 -0.000001083 -0.000001757 16 6 0.000000517 -0.000001710 -0.000000604 17 6 0.000000050 0.000001369 0.000000309 18 6 0.000000536 -0.000000534 -0.000001266 19 6 0.000000309 -0.000001892 -0.000000630 20 6 0.000000049 0.000001490 -0.000000130 21 6 -0.000000264 -0.000003070 0.000003774 22 6 0.000000520 -0.000002558 -0.000001652 23 6 0.000000106 -0.000000221 -0.000000427 24 6 0.000000228 0.000000600 -0.000000937 25 6 -0.000000373 -0.000000169 0.000005622 26 6 0.000000185 -0.000000094 -0.000000987 27 6 -0.000000027 0.000002470 -0.000000514 28 6 0.000000087 0.000001067 -0.000000683 29 6 -0.000000071 0.000003647 -0.000000147 30 6 0.000000016 0.000002934 -0.000000286 31 6 -0.000000618 0.000004095 0.000000276 32 1 0.000000714 -0.000001867 -0.000002495 33 1 -0.000000324 -0.000001691 0.000001663 34 1 0.000000013 -0.000003202 0.000000722 35 1 0.000000468 0.000002232 -0.000002641 36 1 0.000000683 0.000001317 -0.000003273 37 1 0.000001000 0.000000729 -0.000004509 38 1 -0.000000521 0.000001427 0.000001873 39 1 -0.000000256 0.000002618 0.000000434 40 1 0.000000421 -0.000003119 -0.000001073 41 1 -0.000000225 0.000002703 0.000000160 42 1 -0.000000500 -0.000004308 0.000003053 43 1 0.000000610 -0.000003447 -0.000001685 44 1 -0.000001526 0.000000414 0.000006248 45 1 0.000000386 -0.000001547 -0.000001361 46 1 -0.000000072 0.000002985 -0.000000486 47 1 0.000000116 0.000000498 -0.000000662 48 1 -0.000000350 0.000005047 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000095 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= 5.50D-11 DEPred=-1.68D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.80590999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.452217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744629 -1.568399 2.601312 2 9 0 -3.556845 -0.948651 1.732513 3 9 0 -6.924151 -0.956265 -1.508474 4 8 0 -0.782461 0.317897 -1.213038 5 7 0 -2.185550 1.986134 0.811789 6 7 0 1.563819 -1.043245 0.235935 7 7 0 -1.977191 2.728131 -0.296770 8 7 0 -3.800044 3.456448 0.806322 9 7 0 8.661273 0.770394 -1.745216 10 6 0 -1.503149 -0.183659 -0.114864 11 6 0 -0.863782 -1.545484 0.272749 12 6 0 -1.377463 0.813528 1.056486 13 6 0 -2.968395 -0.395088 -0.486708 14 6 0 -0.773872 -2.473115 -0.935623 15 6 0 0.492097 -1.363882 0.888215 16 6 0 -3.929420 -0.769904 0.444897 17 6 0 -3.407390 -0.218005 -1.795944 18 6 0 2.656655 -0.934436 1.064377 19 6 0 -5.260748 -0.965030 0.137122 20 6 0 -4.734516 -0.403545 -2.158118 21 6 0 -3.281114 2.423654 1.445409 22 6 0 2.397091 -1.182553 2.384960 23 6 0 -5.637948 -0.774202 -1.180024 24 6 0 3.953453 -0.572924 0.482729 25 6 0 -2.970413 3.596941 -0.251937 26 6 0 5.120819 -0.537406 1.252832 27 6 0 4.031244 -0.254651 -0.876979 28 6 0 6.331922 -0.191571 0.686058 29 6 0 5.237745 0.091843 -1.455195 30 6 0 6.396828 0.125662 -0.674861 31 6 0 7.646063 0.481533 -1.265338 32 1 0 -1.518425 -1.986311 1.025294 33 1 0 -0.334442 1.113648 1.139860 34 1 0 -1.701198 0.378223 1.996749 35 1 0 -0.098822 -2.050018 -1.675076 36 1 0 -1.754752 -2.608248 -1.388263 37 1 0 -0.394618 -3.447252 -0.632343 38 1 0 -1.022499 1.255047 -1.303271 39 1 0 -2.679136 0.066407 -2.540506 40 1 0 -5.972090 -1.251253 0.896095 41 1 0 -5.068043 -0.265297 -3.175545 42 1 0 -3.649252 1.970884 2.350766 43 1 0 3.071664 -1.160783 3.223314 44 1 0 -3.091796 4.355844 -1.006475 45 1 0 5.088289 -0.786930 2.303817 46 1 0 3.129398 -0.282502 -1.469866 47 1 0 7.228788 -0.167851 1.287711 48 1 0 5.289346 0.337061 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431882 0.000000 3 F 8.722111 4.673629 0.000000 4 O 4.520993 4.240003 6.279421 0.000000 5 N 4.941967 3.367662 6.041165 2.975164 0.000000 6 N 2.557707 5.335719 8.665804 3.075265 4.854535 7 N 5.853832 4.486872 6.286128 2.841858 1.350139 8 N 7.008932 4.507979 5.881357 4.799389 2.183677 9 N 9.329282 12.819209 15.682564 9.469533 11.210256 10 C 3.787825 2.866301 5.650339 1.406036 2.456086 11 C 2.830144 3.120851 6.344131 2.384610 3.809194 12 C 3.544480 2.883053 6.362148 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822970 14 C 3.954018 4.145827 6.360419 2.804778 4.993113 15 C 1.743646 4.156825 7.804550 2.977942 4.289317 16 C 5.209073 1.352301 3.580336 3.719598 3.281987 17 C 6.196667 3.606410 3.604895 2.741756 3.626485 18 C 2.533757 6.249336 9.920276 4.310739 5.660431 19 C 6.519266 2.334272 2.339866 4.850143 4.315251 20 C 7.350515 4.101348 2.349901 4.127032 4.585645 21 C 5.786121 3.395717 5.781089 4.212461 1.339089 22 C 1.710648 5.994143 10.104236 5.030556 5.789304 23 C 7.461001 3.583894 1.339904 4.976900 4.848281 24 C 3.971890 7.622841 11.064994 5.108626 6.659160 25 C 6.973041 4.994432 6.159758 4.057460 2.083800 26 C 4.693867 8.700636 12.364528 6.454515 7.742467 27 C 4.962487 8.054203 10.995987 4.859270 6.820673 28 C 6.064792 9.972761 13.458239 7.381095 8.792357 29 C 6.276921 9.412169 12.207091 6.029313 7.989547 30 C 6.749112 10.296855 13.390816 7.201998 8.906666 31 C 8.172087 11.684934 14.643002 8.430274 10.160654 32 H 2.789246 2.394171 6.058287 3.295625 4.033727 33 H 3.239385 3.871459 7.397464 2.523900 2.072549 34 H 3.183850 2.296484 6.430139 3.339230 2.055263 35 H 4.385300 4.978212 6.914417 2.507560 5.179715 36 H 4.821296 3.967499 5.428276 3.088427 5.112158 37 H 3.909538 4.672819 7.043254 3.829357 5.900393 38 H 5.132285 4.527161 6.305672 0.971603 2.522033 39 H 6.390073 4.478773 4.486769 2.328689 3.894465 40 H 6.937050 2.573824 2.602958 5.817468 4.982537 41 H 8.298029 5.180707 2.588763 4.749501 5.410780 42 H 5.647609 2.985710 5.846957 4.863287 2.123937 43 H 2.442976 6.797398 11.061101 6.059867 6.584591 44 H 7.926596 5.987987 6.569433 4.656256 3.121360 45 H 4.423413 8.665499 12.604005 6.932143 7.926207 46 H 4.890311 7.443442 10.076174 3.965990 6.212996 47 H 6.762500 10.823003 14.448042 8.406533 9.669328 48 H 7.097244 9.893128 12.322234 6.207996 8.342774 6 7 8 9 10 6 N 0.000000 7 N 5.200558 0.000000 8 N 7.024500 2.251677 0.000000 9 N 7.588682 10.913645 13.000371 0.000000 10 C 3.204409 2.955728 4.401669 10.338459 0.000000 11 C 2.479283 4.452844 5.824574 10.008104 1.553577 12 C 3.573800 2.420058 3.593954 10.422457 1.543450 13 C 4.635006 3.282234 4.147035 11.755482 1.526406 14 C 2.980247 5.376716 6.881265 10.009882 2.539114 15 C 1.294938 4.924037 6.454825 8.844519 2.525886 16 C 5.504003 4.074005 4.243751 12.872243 2.558086 17 C 5.433459 3.601764 4.519687 12.109175 2.540344 18 C 1.375662 6.061324 7.812517 6.845121 4.388422 19 C 6.825730 4.960791 4.704355 14.155477 3.846243 20 C 6.768288 4.568900 4.955874 13.453467 3.829487 21 C 6.079111 2.197296 1.320752 12.471325 3.520467 22 C 2.309125 6.451315 7.900437 7.753214 4.739070 23 C 7.344575 5.142725 5.022137 14.393503 4.310438 24 C 2.447950 6.832066 8.743985 5.378830 5.503012 25 C 6.506043 1.320352 1.352013 12.062975 4.057658 26 C 3.733926 7.965346 9.784275 4.820108 6.772937 27 C 2.819334 6.733122 8.828071 4.820966 5.587071 28 C 4.864439 8.861827 10.769366 3.501763 7.875905 29 C 4.200724 7.768350 9.905385 3.502154 6.878375 30 C 5.055084 8.777244 10.828862 2.586319 7.925839 31 C 6.447671 9.929368 12.006467 1.159471 9.245223 32 H 3.318537 4.917751 5.905705 10.904191 2.133013 33 H 3.012086 2.714605 4.196469 9.453273 2.150166 34 H 3.972578 3.295219 3.911232 11.024378 2.194048 35 H 2.725790 5.315892 7.083611 9.203200 2.808859 36 H 4.012502 5.451402 6.766089 10.956104 2.750179 37 H 3.220036 6.383769 7.831205 10.051675 3.485351 38 H 3.786864 2.023476 4.124476 9.705959 1.926969 39 H 5.190628 3.551316 4.893881 11.390037 2.707253 40 H 7.567629 5.763475 5.185393 15.006628 4.704597 41 H 7.498333 5.176999 5.595933 13.842420 4.699245 42 H 6.382287 3.221592 2.148242 13.029476 3.914990 43 H 3.348409 7.280493 8.624444 7.723953 5.746922 44 H 7.236608 2.096538 2.144005 12.309988 4.891406 45 H 4.094352 8.309014 9.962490 5.620154 7.047056 46 H 2.437114 6.042956 8.196215 5.637912 4.827659 47 H 5.827901 9.779946 11.619054 3.482952 8.843879 48 H 4.827375 7.962469 10.164631 3.483763 7.219913 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524532 0.000000 14 C 1.526023 3.890352 3.055430 0.000000 15 C 1.500062 2.874837 3.847594 2.481826 0.000000 16 C 3.166906 3.064927 1.389943 3.842427 4.483208 17 C 3.537179 3.649797 1.392184 3.572268 4.870703 18 C 3.659718 4.396538 5.859859 4.258644 2.213768 19 C 4.437187 4.369027 2.443129 4.853571 5.815363 20 C 4.711233 4.804659 2.431639 4.632960 6.125347 21 C 4.792982 2.523421 3.431643 5.994491 5.375222 22 C 3.902108 4.471738 6.136368 4.769363 2.429430 23 C 5.049563 5.067011 2.784050 5.158031 6.496368 24 C 4.918914 5.538060 6.991667 5.288671 3.573656 25 C 5.581911 3.463647 3.998927 6.491364 6.156191 26 C 6.147539 6.640124 8.275363 6.579033 4.716044 27 C 5.191282 5.842380 7.011917 5.292840 4.107537 28 C 7.333625 7.783448 9.376177 7.637251 5.959760 29 C 6.549447 7.112689 8.277427 6.556561 5.489251 30 C 7.510470 7.994394 9.381577 7.631551 6.287114 31 C 8.882115 9.323364 10.679019 8.929387 7.695620 32 H 1.090509 2.803558 2.630693 2.153261 2.109125 33 H 2.846589 1.088539 3.443793 4.167205 2.623862 34 H 2.715528 1.085537 2.893330 4.193909 3.012362 35 H 2.152612 4.158876 3.519298 1.086965 2.718534 36 H 2.163852 4.222286 2.680263 1.088701 3.432073 37 H 2.157783 4.687470 3.995153 1.088465 2.727415 38 H 3.217453 2.426807 2.678849 3.754487 3.735693 39 H 3.715926 3.897549 2.124791 3.557366 4.884523 40 H 5.154604 5.039806 3.415750 5.645318 6.465173 41 H 5.586181 5.717895 3.413973 5.322745 6.973965 42 H 4.943869 2.859310 3.756681 6.230352 5.514571 43 H 4.933717 5.328018 7.129716 5.814388 3.485412 44 H 6.436313 4.443281 4.780873 7.211967 7.010663 45 H 6.334650 6.776669 8.535263 6.906671 4.843736 46 H 4.536222 5.281622 6.177568 4.507739 3.699362 47 H 8.271500 8.665110 10.352910 8.619746 6.853692 48 H 7.009062 7.573993 8.532542 6.864845 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617190 6.742949 0.000000 19 C 1.380302 2.780238 7.971575 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408832 4.183381 6.832207 4.136876 4.805292 22 C 6.630148 7.218194 1.368531 7.983895 8.491539 23 C 2.357850 2.379938 8.594385 1.383318 1.382116 24 C 7.885424 7.713646 1.466523 9.229013 9.082046 25 C 4.524888 4.138685 7.343702 5.119432 4.769641 26 C 9.089204 9.062417 2.503048 10.450100 10.429771 27 C 8.086100 7.495274 2.473957 9.374121 8.860138 28 C 10.280455 10.050634 3.768628 11.631404 11.428050 29 C 9.401588 8.657395 3.750135 10.671026 10.009271 30 C 10.425320 9.874089 4.258832 11.736610 11.242195 31 C 11.767871 11.088270 5.685660 13.063124 12.444242 32 H 2.762137 3.828117 4.305725 3.979553 4.794006 33 H 4.117597 4.453679 3.625881 5.440117 5.704312 34 H 2.948120 4.201322 4.645781 4.234730 5.203374 35 H 4.561409 3.783848 4.042497 5.577341 4.943062 36 H 3.386615 2.934397 5.317669 4.161606 3.785814 37 H 4.563273 4.567145 4.301555 5.516586 5.516055 38 H 3.950532 2.846105 4.892419 4.996622 4.154607 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859063 8.636199 1.078875 3.402707 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350037 4.695204 7.061171 4.014565 5.210158 43 H 7.542384 8.249844 2.210084 8.887743 9.511554 44 H 5.392716 4.652198 8.082090 5.858657 5.164939 45 H 9.207330 9.450306 2.733278 10.574915 10.795524 46 H 7.330128 6.545234 2.659114 8.569877 7.894902 47 H 11.206177 11.074283 4.641329 12.567731 12.451905 48 H 9.742658 8.743320 4.614765 10.953836 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791870 0.000000 23 C 4.761706 8.799871 0.000000 24 C 7.889562 2.532270 9.736541 0.000000 25 C 2.086653 7.655514 5.204228 8.115875 0.000000 26 C 8.910524 3.019375 11.032948 1.398951 9.210059 27 C 8.126339 3.764532 9.687882 1.398626 8.015525 28 C 9.991320 4.399001 12.128459 2.417414 10.087918 29 C 9.296333 4.943702 10.913591 2.418030 9.005965 30 C 10.170491 5.203060 12.078940 2.792512 9.998693 31 C 11.424674 6.606479 13.343504 4.219359 11.110459 32 H 4.767741 4.222084 4.827329 5.677454 5.908662 33 H 3.239190 3.779430 6.088761 4.654288 3.879714 34 H 2.642706 4.402579 5.188253 5.930600 4.126456 35 H 6.314914 4.844169 5.705673 4.822744 6.493035 36 H 5.973233 5.788577 4.299570 6.342457 6.424441 37 H 6.864143 4.693252 5.910810 5.330184 7.510000 38 H 3.744626 5.589145 5.043354 5.593869 3.222443 39 H 4.669743 7.182492 3.363348 7.317098 4.217470 40 H 4.587814 8.500861 2.156270 9.957279 5.816617 41 H 5.637090 9.353545 2.136792 9.739866 5.278676 42 H 1.077124 6.819354 4.894578 8.231746 3.143079 43 H 7.507791 1.076271 9.767096 2.938355 8.439194 44 H 3.127448 8.503149 5.729780 8.726168 1.077030 45 H 9.005088 2.721332 11.277831 2.156388 9.523280 46 H 7.544321 4.025674 8.785906 2.139168 7.330834 47 H 10.825840 5.057556 13.115269 3.397043 10.980341 48 H 9.665458 5.881906 11.063415 3.397907 9.161424 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799313 6.116871 8.060033 7.491154 8.366731 33 H 5.700756 4.999910 6.808080 6.231185 7.041259 34 H 6.923273 6.443581 8.159265 7.755441 8.531080 35 H 6.172948 4.573592 7.098116 5.754551 6.922968 36 H 7.650964 6.267263 8.691227 7.495998 8.627367 37 H 6.514686 5.462673 7.588411 6.702670 7.674064 38 H 6.891074 5.291619 7.754847 6.369206 7.531058 39 H 8.694440 6.920954 9.574781 7.990967 9.265920 40 H 11.121577 10.208022 12.351347 11.532254 12.544080 41 H 11.112941 9.385124 12.036470 10.454493 11.740935 42 H 9.187552 8.623303 10.347526 9.848596 10.652839 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823207 8.485938 10.599534 9.368261 10.394152 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763457 0.000000 33 H 8.359008 3.320345 0.000000 34 H 9.900666 2.562841 1.772888 0.000000 35 H 8.158424 3.051447 4.241245 4.684684 0.000000 36 H 9.896322 2.503579 4.718177 4.514442 1.770872 37 H 8.971543 2.478922 4.893479 4.822193 1.768347 38 H 8.703087 4.021760 2.542106 3.481320 3.451793 39 H 10.411921 4.275023 4.487693 4.651911 3.447643 40 H 13.897066 4.515765 6.118436 4.701824 6.460977 41 H 12.878476 5.762700 6.552189 6.205029 5.489061 42 H 11.953180 4.685797 3.631681 2.541025 6.706758 43 H 6.615914 5.155745 4.595147 5.162675 5.902282 44 H 11.418358 6.842989 4.766716 5.174416 7.102111 45 H 4.570566 6.835335 5.862850 6.895579 6.658310 46 H 4.585395 5.543559 4.556105 5.982361 3.686140 47 H 2.667185 8.938087 7.672455 8.974720 8.124933 48 H 2.667297 8.013397 6.747081 8.315350 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932998 4.791242 0.000000 39 H 3.055476 4.604988 2.384966 0.000000 40 H 4.984543 6.186011 5.968015 4.938624 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207892 6.989119 4.556779 5.337855 4.230108 43 H 6.830526 5.666492 6.564173 8.234033 9.338823 44 H 7.101551 8.264566 3.739654 4.574145 6.584482 45 H 7.985979 6.764659 7.383934 9.193939 11.159268 46 H 5.410238 4.809966 4.430582 5.916677 9.453747 47 H 9.686092 8.518063 8.764791 10.624362 13.251050 48 H 7.716458 7.080920 6.490677 7.973151 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128098 0.000000 43 H 10.392406 7.465881 0.000000 44 H 5.474062 4.155701 9.290453 0.000000 45 H 11.551908 9.162552 2.247669 10.213713 0.000000 46 H 8.373032 8.100930 4.775002 7.773818 4.281633 47 H 13.082133 11.137146 4.691925 11.499633 2.448973 48 H 10.396466 10.303254 6.323592 9.415043 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899125 0.0621042 0.0603548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7644774469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7246579498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003491 -0.000002050 2 9 0.000000430 -0.000003463 -0.000000716 3 9 0.000000267 -0.000000128 -0.000000546 4 8 0.000000027 0.000001268 0.000000783 5 7 -0.000000391 -0.000002087 0.000002925 6 7 0.000000432 0.000000196 -0.000001454 7 7 -0.000000484 0.000000471 0.000004389 8 7 -0.000000090 -0.000001585 0.000005470 9 7 -0.000000547 0.000005131 0.000000520 10 6 0.000000179 -0.000000358 -0.000000167 11 6 0.000000367 -0.000000299 -0.000001960 12 6 -0.000000218 -0.000001920 0.000001254 13 6 0.000000037 -0.000000314 -0.000000118 14 6 0.000000728 0.000000935 -0.000003239 15 6 0.000000586 -0.000001003 -0.000001706 16 6 -0.000000044 -0.000002010 -0.000000588 17 6 -0.000000268 0.000001339 -0.000000085 18 6 0.000000122 -0.000000717 -0.000001426 19 6 0.000000269 -0.000001798 -0.000000865 20 6 -0.000000221 0.000001353 0.000000070 21 6 -0.000001180 -0.000003091 0.000003582 22 6 0.000000541 -0.000002382 -0.000001646 23 6 0.000000140 -0.000000117 -0.000000588 24 6 0.000000147 0.000000572 -0.000000955 25 6 -0.000002287 -0.000001323 0.000004583 26 6 0.000000360 -0.000000093 -0.000000977 27 6 -0.000000001 0.000002457 -0.000000628 28 6 0.000000054 0.000001078 -0.000000658 29 6 -0.000000211 0.000003581 -0.000000111 30 6 -0.000000170 0.000002960 -0.000000168 31 6 -0.000000106 0.000004058 0.000000179 32 1 0.000000638 -0.000001885 -0.000002365 33 1 -0.000000264 -0.000001613 0.000001695 34 1 -0.000000005 -0.000003318 0.000000866 35 1 0.000000503 0.000002239 -0.000002635 36 1 0.000000683 0.000001338 -0.000003250 37 1 0.000001007 0.000000727 -0.000004505 38 1 -0.000000534 0.000001415 0.000001986 39 1 -0.000000275 0.000002561 0.000000457 40 1 0.000000433 -0.000003086 -0.000001094 41 1 -0.000000165 0.000002705 0.000000206 42 1 -0.000000451 -0.000004389 0.000003175 43 1 0.000000579 -0.000003350 -0.000001672 44 1 -0.000001427 0.000000361 0.000006337 45 1 0.000000399 -0.000001497 -0.000001306 46 1 -0.000000059 0.000002956 -0.000000508 47 1 0.000000110 0.000000551 -0.000000647 48 1 -0.000000350 0.000005066 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000120 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.18D-11 DEPred=-3.45D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.19566872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.66234. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 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D101 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D102 0.00845 0.00000 -0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 -0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 -0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 -0.00000 0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.195769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568454 2.601293 2 9 0 -3.556835 -0.948636 1.732520 3 9 0 -6.924169 -0.956239 -1.508437 4 8 0 -0.782464 0.317874 -1.213061 5 7 0 -2.185520 1.986130 0.811776 6 7 0 1.563811 -1.043254 0.235927 7 7 0 -1.977173 2.728118 -0.296791 8 7 0 -3.799991 3.456469 0.806335 9 7 0 8.661260 0.770456 -1.745183 10 6 0 -1.503147 -0.183672 -0.114879 11 6 0 -0.863789 -1.545501 0.272732 12 6 0 -1.377442 0.813516 1.056467 13 6 0 -2.968399 -0.395091 -0.486709 14 6 0 -0.773882 -2.473131 -0.935641 15 6 0 0.492091 -1.363907 0.888200 16 6 0 -3.929419 -0.769893 0.444906 17 6 0 -3.407404 -0.218013 -1.795943 18 6 0 2.656646 -0.934453 1.064371 19 6 0 -5.260751 -0.965009 0.137144 20 6 0 -4.734535 -0.403545 -2.158104 21 6 0 -3.281064 2.423670 1.445417 22 6 0 2.397082 -1.182595 2.384950 23 6 0 -5.637962 -0.774186 -1.180000 24 6 0 3.953443 -0.572925 0.482731 25 6 0 -2.970383 3.596940 -0.251945 26 6 0 5.120800 -0.537369 1.252847 27 6 0 4.031243 -0.254673 -0.876980 28 6 0 6.331902 -0.191519 0.686082 29 6 0 5.237744 0.091836 -1.455189 30 6 0 6.396818 0.125692 -0.674842 31 6 0 7.646051 0.481580 -1.265311 32 1 0 -1.518435 -1.986325 1.025276 33 1 0 -0.334417 1.113627 1.139830 34 1 0 -1.701172 0.378216 1.996735 35 1 0 -0.098823 -2.050040 -1.675089 36 1 0 -1.754761 -2.608252 -1.388287 37 1 0 -0.394641 -3.447274 -0.632360 38 1 0 -1.022499 1.255026 -1.303296 39 1 0 -2.679154 0.066387 -2.540513 40 1 0 -5.972090 -1.251220 0.896125 41 1 0 -5.068069 -0.265300 -3.175529 42 1 0 -3.649189 1.970912 2.350785 43 1 0 3.071654 -1.160838 3.223304 44 1 0 -3.091771 4.355840 -1.006485 45 1 0 5.088263 -0.786873 2.303836 46 1 0 3.129404 -0.282552 -1.469878 47 1 0 7.228761 -0.167769 1.287744 48 1 0 5.289352 0.337038 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521009 4.240003 6.279422 0.000000 5 N 4.941980 3.367659 6.041169 2.975165 0.000000 6 N 2.557707 5.335706 8.665806 3.075263 4.854508 7 N 5.853852 4.486864 6.286123 2.841857 1.350139 8 N 7.008939 4.507982 5.881382 4.799397 2.183677 9 N 9.329282 12.819186 15.682573 9.469525 11.210197 10 C 3.787833 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120854 6.344131 2.384609 3.809194 12 C 3.544492 2.883051 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145841 6.360431 2.804772 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289311 16 C 5.209065 1.352301 3.580336 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249317 9.920274 4.310743 5.660404 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127034 4.585652 21 C 5.786126 3.395722 5.781112 4.212467 1.339089 22 C 1.710648 5.994124 10.104228 5.030567 5.789294 23 C 7.460993 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622821 11.064995 5.108625 6.659121 25 C 6.973057 4.994426 6.159759 4.057463 2.083800 26 C 4.693866 8.700607 12.364522 6.454508 7.742409 27 C 4.962488 8.054192 10.995999 4.859274 6.820648 28 C 6.064791 9.972732 13.458236 7.381086 8.792294 29 C 6.276922 9.412156 12.207105 6.029314 7.989513 30 C 6.749112 10.296833 13.390823 7.201993 8.906614 31 C 8.172086 11.684912 14.643010 8.430267 10.160598 32 H 2.789242 2.394174 6.058278 3.295624 4.033730 33 H 3.239407 3.871457 7.397465 2.523899 2.072550 34 H 3.183854 2.296482 6.430140 3.339230 2.055263 35 H 4.385290 4.978226 6.914443 2.507559 5.179717 36 H 4.821290 3.967522 5.428293 3.088411 5.112159 37 H 3.909526 4.672828 7.043259 3.829355 5.900394 38 H 5.132306 4.527158 6.305671 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328691 3.894473 40 H 6.937035 2.573825 2.602957 5.817469 4.982536 41 H 8.298027 5.180707 2.588764 4.749503 5.410788 42 H 5.647605 2.985723 5.846991 4.863295 2.123937 43 H 2.442975 6.797377 11.061090 6.059881 6.584584 44 H 7.926615 5.987979 6.569430 4.656258 3.121360 45 H 4.423411 8.665465 12.603993 6.932133 7.926140 46 H 4.890313 7.443441 10.076193 3.966003 6.212992 47 H 6.762499 10.822968 14.448036 8.406522 9.669256 48 H 7.097245 9.893120 12.322255 6.207999 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024475 2.251677 0.000000 9 N 7.588683 10.913593 13.000295 0.000000 10 C 3.204400 2.955725 4.401676 10.338444 0.000000 11 C 2.479284 4.452842 5.824579 10.008106 1.553577 12 C 3.573773 2.420058 3.593955 10.422410 1.543450 13 C 4.635002 3.282230 4.147051 11.755476 1.526407 14 C 2.980257 5.376712 6.881277 10.009900 2.539114 15 C 1.294938 4.924037 6.454820 8.844520 2.525886 16 C 5.503997 4.073997 4.243762 12.872232 2.558087 17 C 5.433461 3.601764 4.519712 12.109182 2.540344 18 C 1.375662 6.061309 7.812486 6.845122 4.388415 19 C 6.825726 4.960783 4.704371 14.155472 3.846244 20 C 6.768292 4.568899 4.955903 13.453479 3.829487 21 C 6.079083 2.197296 1.320752 12.471252 3.520475 22 C 2.309125 6.451319 7.900421 7.753214 4.739070 23 C 7.344575 5.142720 5.022162 14.393509 4.310439 24 C 2.447950 6.832038 8.743939 5.378830 5.503002 25 C 6.506023 1.320352 1.352013 12.062914 4.057659 26 C 3.733927 7.965300 9.784203 4.820108 6.772921 27 C 2.819334 6.733107 8.828044 4.820966 5.587067 28 C 4.864440 8.861775 10.769287 3.501764 7.875887 29 C 4.200724 7.768326 9.905346 3.502154 6.878368 30 C 5.055085 8.777201 10.828798 2.586319 7.925826 31 C 6.447672 9.929320 12.006397 1.159471 9.245209 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012050 2.714610 4.196467 9.453215 2.150165 34 H 3.972548 3.295220 3.911232 11.024327 2.194048 35 H 2.725794 5.315891 7.083626 9.203215 2.808863 36 H 4.012507 5.451392 6.766105 10.956118 2.750175 37 H 3.220057 6.383766 7.831214 10.051714 3.485350 38 H 3.786858 2.023476 4.124482 9.705939 1.926969 39 H 5.190633 3.551320 4.893907 11.390050 2.707253 40 H 7.567624 5.763466 5.185404 15.006619 4.704598 41 H 7.498338 5.176999 5.595966 13.842440 4.699245 42 H 6.382256 3.221592 2.148243 13.029397 3.915000 43 H 3.348409 7.280502 8.624429 7.723953 5.746924 44 H 7.236591 2.096538 2.144005 12.309930 4.891406 45 H 4.094355 8.308959 9.962405 5.620154 7.047037 46 H 2.437112 6.042962 8.196215 5.637911 4.827663 47 H 5.827902 9.779884 11.618960 3.482953 8.843858 48 H 4.827374 7.962454 10.164605 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842440 4.483203 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396513 5.859854 4.258650 2.213768 19 C 4.437188 4.369027 2.443129 4.853586 5.815359 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792987 2.523421 3.431659 5.994502 5.375214 22 C 3.902108 4.471729 6.136365 4.769363 2.429429 23 C 5.049563 5.067012 2.784050 5.158043 6.496366 24 C 4.918915 5.538025 6.991662 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640075 8.275351 6.579052 4.716045 27 C 5.191282 5.842356 7.011920 5.292847 4.107537 28 C 7.333627 7.783397 9.376165 7.637271 5.959760 29 C 6.549449 7.112659 8.277429 6.556571 5.489251 30 C 7.510472 7.994351 9.381572 7.631568 6.287114 31 C 8.882117 9.323318 10.679013 8.929405 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623854 34 H 2.715527 1.085537 2.893330 4.193910 3.012349 35 H 2.152612 4.158873 3.519314 1.086965 2.718531 36 H 2.163852 4.222285 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995154 1.088465 2.727418 38 H 3.217453 2.426808 2.678848 3.754482 3.735699 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154606 5.039805 3.415750 5.645335 6.465168 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859310 3.756703 6.230369 5.514560 43 H 4.933716 5.328012 7.129713 5.814386 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010663 45 H 6.334652 6.776615 8.535246 6.906694 4.843737 46 H 4.536223 5.281614 6.177579 4.507737 3.699362 47 H 8.271502 8.665053 10.352894 8.619769 6.853693 48 H 7.009063 7.573970 8.532548 6.864851 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742951 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408845 4.183403 6.832173 4.136893 4.805318 22 C 6.630136 7.218196 1.368531 7.983883 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885413 7.713650 1.466523 9.229005 9.082051 25 C 4.524885 4.138694 7.343683 5.119429 4.769649 26 C 9.089185 9.062415 2.503048 10.450085 10.429770 27 C 8.086098 7.495286 2.473957 9.374123 8.860153 28 C 10.280437 10.050634 3.768628 11.631390 11.428052 29 C 9.401585 8.657407 3.750136 10.671028 10.009287 30 C 10.425309 9.874096 4.258832 11.736604 11.242204 31 C 11.767860 11.088277 5.685660 13.063118 12.444253 32 H 2.762133 3.828108 4.305725 3.979547 4.793996 33 H 4.117597 4.453682 3.625850 5.440117 5.704315 34 H 2.948120 4.201324 4.645749 4.234730 5.203376 35 H 4.561428 3.783866 4.042498 5.577364 4.943084 36 H 3.386635 2.934392 5.317673 4.161629 3.785816 37 H 4.563280 4.567143 4.301571 5.516594 5.516055 38 H 3.950530 2.846106 4.892420 4.996619 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350062 4.695232 7.061130 4.014595 5.210192 43 H 7.542371 8.249846 2.210084 8.887728 9.511553 44 H 5.392710 4.652203 8.082075 5.858651 5.164943 45 H 9.207306 9.450299 2.733279 10.574894 10.795518 46 H 7.330135 6.545254 2.659115 8.569888 7.894924 47 H 11.206155 11.074279 4.641329 12.567712 12.451903 48 H 9.742661 8.743338 4.614766 10.953845 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791849 0.000000 23 C 4.761729 8.799864 0.000000 24 C 7.889514 2.532270 9.736541 0.000000 25 C 2.086654 7.655511 5.204229 8.115842 0.000000 26 C 8.910452 3.019373 11.032941 1.398951 9.210003 27 C 8.126308 3.764534 9.687892 1.398626 8.015508 28 C 9.991242 4.398999 12.128455 2.417414 10.087856 29 C 9.296292 4.943703 10.913602 2.418030 9.005937 30 C 10.170427 5.203059 12.078944 2.792512 9.998643 31 C 11.424605 6.606479 13.343509 4.219359 11.110403 32 H 4.767750 4.222081 4.827321 5.677455 5.908663 33 H 3.239186 3.779424 6.088763 4.654243 3.879717 34 H 2.642705 4.402560 5.188255 5.930560 4.126456 35 H 6.314927 4.844164 5.705697 4.822750 6.493041 36 H 5.973250 5.788577 4.299585 6.342465 6.424439 37 H 6.864151 4.693256 5.910814 5.330210 7.510001 38 H 3.744631 5.589158 5.043352 5.593862 3.222445 39 H 4.669766 7.182500 3.363347 7.317108 4.217483 40 H 4.587827 8.500844 2.156269 9.957268 5.816611 41 H 5.637117 9.353547 2.136792 9.739876 5.278686 42 H 1.077124 6.819323 4.894611 8.231691 3.143079 43 H 7.507770 1.076271 9.767088 2.938355 8.439196 44 H 3.127449 8.503152 5.729778 8.726140 1.077030 45 H 9.005004 2.721328 11.277818 2.156389 9.523214 46 H 7.544314 4.025676 8.785923 2.139168 7.330841 47 H 10.825749 5.057554 13.115261 3.397043 10.980265 48 H 9.665428 5.881907 11.063432 3.397907 9.161407 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700697 4.999876 6.808018 6.231144 7.041205 34 H 6.923219 6.443553 8.159209 7.755407 8.531033 35 H 6.172961 4.573595 7.098130 5.754558 6.922980 36 H 7.650979 6.267266 8.691244 7.496004 8.627380 37 H 6.514724 5.462691 7.588452 6.702694 7.674099 38 H 6.891057 5.291620 7.754826 6.369201 7.531043 39 H 8.694445 6.920972 9.574788 7.990985 9.265932 40 H 11.121558 10.208021 12.351328 11.532253 12.544071 41 H 11.112946 9.385144 12.036479 10.454515 11.740951 42 H 9.187472 8.623267 10.347440 9.848549 10.652769 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823156 8.485925 10.599475 9.368237 10.394106 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358951 3.320350 0.000000 34 H 9.900617 2.562847 1.772888 0.000000 35 H 8.158437 3.051447 4.241234 4.684682 0.000000 36 H 9.896336 2.503583 4.718171 4.514448 1.770872 37 H 8.971580 2.478919 4.893475 4.822192 1.768347 38 H 8.703070 4.021760 2.542108 3.481320 3.451792 39 H 10.411935 4.275014 4.487697 4.651914 3.447656 40 H 13.897057 4.515762 6.118435 4.701824 6.461000 41 H 12.878494 5.762689 6.552192 6.205032 5.489082 42 H 11.953104 4.685810 3.631674 2.541023 6.706774 43 H 6.615914 5.155742 4.595147 5.162658 5.902276 44 H 11.418305 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835339 5.862787 6.895518 6.658326 46 H 4.585395 5.543559 4.556089 5.982348 3.686133 47 H 2.667185 8.938091 7.672387 8.974657 8.124950 48 H 2.667297 8.013399 6.747047 8.315323 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791240 0.000000 39 H 3.055458 4.604982 2.384968 0.000000 40 H 4.984570 6.186021 5.968012 4.938623 0.000000 41 H 4.434148 6.199483 4.709914 2.494029 4.285751 42 H 6.207919 6.989132 4.556786 5.337881 4.230135 43 H 6.830524 5.666492 6.564190 8.234043 9.338803 44 H 7.101545 8.264566 3.739656 4.574155 6.584473 45 H 7.985999 6.764704 7.383912 9.193940 11.159242 46 H 5.410232 4.809968 4.430598 5.916702 9.453755 47 H 9.686112 8.518110 8.764766 10.624366 13.251026 48 H 7.716460 7.080937 6.490677 7.973175 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392408 7.465848 0.000000 44 H 5.474070 4.155702 9.290461 0.000000 45 H 11.551907 9.162458 2.247661 10.213651 0.000000 46 H 8.373059 8.100919 4.775005 7.773830 4.281633 47 H 13.082138 11.137046 4.691920 11.499561 2.448972 48 H 10.396495 10.303220 6.323594 9.415031 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649176130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250981323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003300 -0.000001982 2 9 0.000000422 -0.000003475 -0.000000785 3 9 0.000000209 -0.000000128 -0.000000606 4 8 -0.000000173 0.000001353 0.000000642 5 7 -0.000000556 -0.000001855 0.000003097 6 7 0.000000371 0.000000096 -0.000001425 7 7 -0.000000821 -0.000000115 0.000003948 8 7 -0.000000901 -0.000002310 0.000005171 9 7 -0.000000444 0.000005080 0.000000506 10 6 0.000000007 -0.000000323 0.000000036 11 6 0.000000454 -0.000000658 -0.000001924 12 6 -0.000000203 -0.000001949 0.000001326 13 6 0.000000099 -0.000000285 -0.000000118 14 6 0.000000675 0.000001046 -0.000003163 15 6 0.000000465 -0.000001024 -0.000001782 16 6 0.000000161 -0.000001872 -0.000000675 17 6 -0.000000184 0.000001374 0.000000007 18 6 0.000000356 -0.000000626 -0.000001306 19 6 0.000000243 -0.000001842 -0.000000806 20 6 -0.000000075 0.000001424 -0.000000013 21 6 -0.000000837 -0.000002908 0.000003608 22 6 0.000000504 -0.000002440 -0.000001704 23 6 0.000000097 -0.000000190 -0.000000420 24 6 0.000000147 0.000000578 -0.000000961 25 6 -0.000001353 -0.000000639 0.000005229 26 6 0.000000246 -0.000000119 -0.000000995 27 6 -0.000000046 0.000002483 -0.000000524 28 6 0.000000091 0.000001040 -0.000000567 29 6 -0.000000248 0.000003614 -0.000000183 30 6 -0.000000157 0.000002912 -0.000000168 31 6 -0.000000135 0.000004167 0.000000118 32 1 0.000000690 -0.000001870 -0.000002434 33 1 -0.000000281 -0.000001640 0.000001644 34 1 0.000000018 -0.000003236 0.000000792 35 1 0.000000484 0.000002235 -0.000002637 36 1 0.000000675 0.000001316 -0.000003258 37 1 0.000001013 0.000000725 -0.000004505 38 1 -0.000000524 0.000001474 0.000001936 39 1 -0.000000243 0.000002588 0.000000430 40 1 0.000000451 -0.000003093 -0.000001094 41 1 -0.000000200 0.000002703 0.000000176 42 1 -0.000000446 -0.000004337 0.000003094 43 1 0.000000573 -0.000003395 -0.000001687 44 1 -0.000001470 0.000000367 0.000006294 45 1 0.000000402 -0.000001524 -0.000001332 46 1 -0.000000049 0.000002976 -0.000000494 47 1 0.000000130 0.000000529 -0.000000662 48 1 -0.000000332 0.000005071 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 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= -3.46D-11 DEPred=-4.20D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.94877786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01472 D10 -1.01236 0.00000 0.00000 -0.00000 -0.00000 -1.01236 D11 1.06292 -0.00000 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0.00000 0.00000 0.00000 0.00845 D103 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.985333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568443 2.601300 2 9 0 -3.556839 -0.948636 1.732519 3 9 0 -6.924165 -0.956239 -1.508446 4 8 0 -0.782460 0.317872 -1.213056 5 7 0 -2.185520 1.986129 0.811776 6 7 0 1.563812 -1.043259 0.235930 7 7 0 -1.977169 2.728117 -0.296790 8 7 0 -3.799992 3.456469 0.806329 9 7 0 8.661255 0.770458 -1.745191 10 6 0 -1.503147 -0.183674 -0.114876 11 6 0 -0.863789 -1.545502 0.272738 12 6 0 -1.377444 0.813516 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473135 -0.935633 15 6 0 0.492091 -1.363907 0.888205 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407400 -0.218015 -1.795945 18 6 0 2.656647 -0.934452 1.064374 19 6 0 -5.260752 -0.965009 0.137139 20 6 0 -4.734529 -0.403546 -2.158108 21 6 0 -3.281068 2.423669 1.445413 22 6 0 2.397082 -1.182584 2.384954 23 6 0 -5.637959 -0.774186 -1.180006 24 6 0 3.953442 -0.572926 0.482731 25 6 0 -2.970381 3.596939 -0.251949 26 6 0 5.120804 -0.537387 1.252841 27 6 0 4.031237 -0.254657 -0.876977 28 6 0 6.331905 -0.191537 0.686074 29 6 0 5.237736 0.091853 -1.455187 30 6 0 6.396815 0.125692 -0.674846 31 6 0 7.646047 0.481582 -1.265317 32 1 0 -1.518435 -1.986325 1.025283 33 1 0 -0.334419 1.113626 1.139835 34 1 0 -1.701176 0.378217 1.996738 35 1 0 -0.098825 -2.050044 -1.675083 36 1 0 -1.754762 -2.608258 -1.388278 37 1 0 -0.394639 -3.447276 -0.632351 38 1 0 -1.022493 1.255024 -1.303291 39 1 0 -2.679147 0.066385 -2.540513 40 1 0 -5.972093 -1.251219 0.896118 41 1 0 -5.068061 -0.265302 -3.175534 42 1 0 -3.649195 1.970912 2.350780 43 1 0 3.071654 -1.160820 3.223308 44 1 0 -3.091766 4.355838 -1.006489 45 1 0 5.088271 -0.786906 2.303827 46 1 0 3.129395 -0.282523 -1.469869 47 1 0 7.228767 -0.167800 1.287732 48 1 0 5.289340 0.337069 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941974 3.367659 6.041169 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075261 4.854512 7 N 5.853845 4.486866 6.286124 2.841858 1.350139 8 N 7.008935 4.507981 5.881380 4.799396 2.183677 9 N 9.329282 12.819187 15.682565 9.469517 11.210195 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544487 2.883051 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156820 7.804549 2.977945 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249322 9.920274 4.310737 5.660405 19 C 6.519259 2.334272 2.339866 4.850144 4.315252 20 C 7.350513 4.101348 2.349901 4.127035 4.585652 21 C 5.786122 3.395721 5.781109 4.212467 1.339089 22 C 1.710648 5.994129 10.104230 5.030560 5.789290 23 C 7.460996 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622824 11.064993 5.108619 6.659122 25 C 6.973051 4.994426 6.159758 4.057463 2.083801 26 C 4.693866 8.700615 12.364523 6.454505 7.742419 27 C 4.962487 8.054190 10.995991 4.859262 6.820637 28 C 6.064791 9.972738 13.458235 7.381083 8.792302 29 C 6.276922 9.412154 12.207096 6.029302 7.989502 30 C 6.749112 10.296835 13.390817 7.201985 8.906613 31 C 8.172087 11.684914 14.643003 8.430259 10.160596 32 H 2.789244 2.394175 6.058282 3.295624 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507559 5.179717 36 H 4.821292 3.967518 5.428291 3.088415 5.112161 37 H 3.909530 4.672828 7.043261 3.829355 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937040 2.573825 2.602957 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749504 5.410788 42 H 5.647603 2.985721 5.846988 4.863295 2.123937 43 H 2.442976 6.797381 11.061092 6.059872 6.584577 44 H 7.926608 5.987980 6.569430 4.656258 3.121360 45 H 4.423412 8.665476 12.603996 6.932134 7.926158 46 H 4.890312 7.443435 10.076182 3.965985 6.212971 47 H 6.762499 10.822977 14.448036 8.406520 9.669269 48 H 7.097244 9.893115 12.322242 6.207984 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588682 10.913586 13.000291 0.000000 10 C 3.204401 2.955726 4.401676 10.338441 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573777 2.420059 3.593955 10.422410 1.543450 13 C 4.635002 3.282232 4.147050 11.755471 1.526407 14 C 2.980254 5.376713 6.881277 10.009899 2.539114 15 C 1.294938 4.924035 6.454820 8.844519 2.525885 16 C 5.503998 4.073999 4.243762 12.872229 2.558087 17 C 5.433460 3.601766 4.519711 12.109173 2.540345 18 C 1.375662 6.061306 7.812487 6.845122 4.388414 19 C 6.825727 4.960785 4.704370 14.155468 3.846244 20 C 6.768290 4.568901 4.955902 13.453469 3.829488 21 C 6.079087 2.197296 1.320752 12.471252 3.520474 22 C 2.309125 6.451311 7.900418 7.753214 4.739067 23 C 7.344575 5.142721 5.022160 14.393501 4.310439 24 C 2.447950 6.832035 8.743940 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062906 4.057659 26 C 3.733926 7.965306 9.784214 4.820108 6.772923 27 C 2.819334 6.733091 8.828030 4.820966 5.587061 28 C 4.864440 8.861779 10.769296 3.501764 7.875889 29 C 4.200724 7.768310 9.905333 3.502154 6.878362 30 C 5.055084 8.777195 10.828796 2.586319 7.925823 31 C 6.447672 9.929314 12.006393 1.159471 9.245206 32 H 3.318538 4.917751 5.905713 10.904194 2.133013 33 H 3.012055 2.714609 4.196467 9.453215 2.150165 34 H 3.972553 3.295220 3.911232 11.024330 2.194048 35 H 2.725793 5.315891 7.083624 9.203214 2.808862 36 H 4.012506 5.451396 6.766105 10.956117 2.750177 37 H 3.220053 6.383767 7.831214 10.051711 3.485351 38 H 3.786856 2.023476 4.124482 9.705929 1.926969 39 H 5.190630 3.551322 4.893906 11.390038 2.707253 40 H 7.567625 5.763468 5.185403 15.006617 4.704597 41 H 7.498336 5.177001 5.595964 13.842427 4.699246 42 H 6.382261 3.221592 2.148243 13.029399 3.914999 43 H 3.348409 7.280491 8.624422 7.723953 5.746920 44 H 7.236591 2.096538 2.144005 12.309920 4.891406 45 H 4.094353 8.308974 9.962426 5.620155 7.047042 46 H 2.437113 6.042936 8.196190 5.637911 4.827652 47 H 5.827901 9.779893 11.618976 3.482954 8.843861 48 H 4.827374 7.962430 10.164583 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396514 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711232 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431658 5.994501 5.375215 22 C 3.902108 4.471726 6.136364 4.769364 2.429430 23 C 5.049564 5.067013 2.784050 5.158042 6.496367 24 C 4.918914 5.538027 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640084 8.275352 6.579047 4.716044 27 C 5.191282 5.842349 7.011912 5.292849 4.107537 28 C 7.333626 7.783404 9.376165 7.637266 5.959760 29 C 6.549448 7.112653 8.277421 6.556573 5.489251 30 C 7.510471 7.994351 9.381568 7.631566 6.287114 31 C 8.882117 9.323319 10.679009 8.929404 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893332 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039806 3.415750 5.645333 6.465171 41 H 5.586180 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756701 6.230368 5.514562 43 H 4.933716 5.328007 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334651 6.776630 8.535251 6.906686 4.843737 46 H 4.536222 5.281599 6.177568 4.507744 3.699362 47 H 8.271501 8.665064 10.352896 8.619763 6.853692 48 H 7.009063 7.573959 8.532537 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408844 4.183402 6.832175 4.136891 4.805316 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713645 1.466523 9.229005 9.082047 25 C 4.524885 4.138693 7.343681 5.119429 4.769648 26 C 9.089190 9.062414 2.503048 10.450088 10.429769 27 C 8.086093 7.495276 2.473957 9.374118 8.860143 28 C 10.280440 10.050630 3.768628 11.631392 11.428048 29 C 9.401580 8.657396 3.750135 10.671022 10.009276 30 C 10.425308 9.874088 4.258832 11.736601 11.242197 31 C 11.767858 11.088268 5.685660 13.063115 12.444244 32 H 2.762136 3.828110 4.305725 3.979551 4.793999 33 H 4.117597 4.453681 3.625851 5.440117 5.704315 34 H 2.948121 4.201325 4.645753 4.234731 5.203377 35 H 4.561424 3.783861 4.042498 5.577360 4.943079 36 H 3.386632 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846108 4.892413 4.996620 4.154609 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695230 7.061135 4.014592 5.210189 43 H 7.542373 8.249844 2.210084 8.887732 9.511551 44 H 5.392711 4.652203 8.082072 5.858651 5.164943 45 H 9.207314 9.450301 2.733279 10.574901 10.795519 46 H 7.330126 6.545240 2.659115 8.569879 7.894911 47 H 11.206160 11.074278 4.641329 12.567716 12.451901 48 H 9.742652 8.743324 4.614765 10.953835 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791847 0.000000 23 C 4.761727 8.799865 0.000000 24 C 7.889517 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204229 8.115840 0.000000 26 C 8.910465 3.019374 11.032941 1.398951 9.210011 27 C 8.126299 3.764533 9.687884 1.398626 8.015492 28 C 9.991253 4.399000 12.128454 2.417414 10.087862 29 C 9.296282 4.943702 10.913593 2.418030 9.005920 30 C 10.170428 5.203059 12.078939 2.792512 9.998637 31 C 11.424605 6.606479 13.343503 4.219359 11.110397 32 H 4.767749 4.222083 4.827324 5.677455 5.908663 33 H 3.239186 3.779419 6.088763 4.654245 3.879716 34 H 2.642706 4.402560 5.188256 5.930564 4.126456 35 H 6.314925 4.844166 5.705692 4.822749 6.493040 36 H 5.973249 5.788578 4.299584 6.342464 6.424441 37 H 6.864151 4.693258 5.910816 5.330207 7.510001 38 H 3.744631 5.589148 5.043354 5.593855 3.222445 39 H 4.669764 7.182496 3.363347 7.317101 4.217482 40 H 4.587825 8.500849 2.156269 9.957270 5.816611 41 H 5.637115 9.353545 2.136792 9.739870 5.278685 42 H 1.077124 6.819324 4.894608 8.231696 3.143079 43 H 7.507766 1.076271 9.767089 2.938355 8.439186 44 H 3.127449 8.503145 5.729778 8.726136 1.077030 45 H 9.005026 2.721330 11.277822 2.156389 9.523232 46 H 7.544294 4.025675 8.785912 2.139168 7.330813 47 H 10.825766 5.057555 13.115261 3.397043 10.980277 48 H 9.665411 5.881907 11.063420 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700708 4.999868 6.808027 6.231138 7.041207 34 H 6.923230 6.443549 8.159218 7.755404 8.531036 35 H 6.172956 4.573598 7.098126 5.754560 6.922979 36 H 7.650975 6.267268 8.691240 7.496006 8.627379 37 H 6.514715 5.462695 7.588444 6.702697 7.674096 38 H 6.891055 5.291604 7.754823 6.369185 7.531033 39 H 8.694441 6.920959 9.574782 7.990972 9.265922 40 H 11.121563 10.208017 12.351332 11.532248 12.544070 41 H 11.112943 9.385133 12.036473 10.454502 11.740941 42 H 9.187487 8.623260 10.347453 9.848543 10.652773 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823163 8.485907 10.599479 9.368218 10.394099 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358952 3.320348 0.000000 34 H 9.900619 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241235 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703060 4.021760 2.542106 3.481320 3.451792 39 H 10.411924 4.275016 4.487697 4.651915 3.447652 40 H 13.897055 4.515765 6.118435 4.701825 6.460996 41 H 12.878483 5.762693 6.552192 6.205033 5.489077 42 H 11.953107 4.685809 3.631676 2.541024 6.706772 43 H 6.615914 5.155744 4.595139 5.162656 5.902279 44 H 11.418296 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862803 6.895535 6.658319 46 H 4.585395 5.543559 4.556072 5.982337 3.686142 47 H 2.667186 8.938090 7.672399 8.974670 8.124944 48 H 2.667297 8.013399 6.747035 8.315315 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604983 2.384971 0.000000 40 H 4.984566 6.186022 5.968014 4.938623 0.000000 41 H 4.434150 6.199485 4.709916 2.494029 4.285751 42 H 6.207916 6.989132 4.556785 5.337879 4.230132 43 H 6.830526 5.666496 6.564179 8.234038 9.338808 44 H 7.101548 8.264566 3.739656 4.574155 6.584473 45 H 7.985991 6.764689 7.383916 9.193939 11.159250 46 H 5.410239 4.809980 4.430573 5.916686 9.453748 47 H 9.686106 8.518099 8.764766 10.624362 13.251032 48 H 7.716465 7.080945 6.490656 7.973158 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392406 7.465847 0.000000 44 H 5.474069 4.155702 9.290449 0.000000 45 H 11.551907 9.162482 2.247665 10.213668 0.000000 46 H 8.373045 8.100902 4.775003 7.773799 4.281633 47 H 13.082134 11.137065 4.691922 11.499572 2.448973 48 H 10.396479 10.303206 6.323592 9.415002 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651137831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252942976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1327 227. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003284 -0.000002041 2 9 0.000000407 -0.000003478 -0.000000875 3 9 0.000000164 -0.000000140 -0.000000600 4 8 -0.000000264 0.000001385 0.000000584 5 7 -0.000000518 -0.000001817 0.000003027 6 7 0.000000338 0.000000212 -0.000001355 7 7 -0.000000998 -0.000000278 0.000003789 8 7 -0.000001077 -0.000002371 0.000004979 9 7 -0.000000384 0.000005108 0.000000484 10 6 0.000000098 -0.000000336 -0.000000007 11 6 0.000000467 -0.000000646 -0.000001873 12 6 -0.000000197 -0.000001879 0.000001359 13 6 0.000000110 -0.000000248 -0.000000188 14 6 0.000000671 0.000001004 -0.000003160 15 6 0.000000531 -0.000001056 -0.000001777 16 6 0.000000205 -0.000001852 -0.000000496 17 6 -0.000000132 0.000001357 0.000000061 18 6 0.000000271 -0.000000603 -0.000001409 19 6 0.000000277 -0.000001842 -0.000000772 20 6 -0.000000088 0.000001423 -0.000000009 21 6 -0.000000745 -0.000002893 0.000003735 22 6 0.000000571 -0.000002512 -0.000001654 23 6 0.000000138 -0.000000169 -0.000000524 24 6 0.000000195 0.000000597 -0.000000936 25 6 -0.000001125 -0.000000505 0.000005460 26 6 0.000000242 -0.000000084 -0.000001011 27 6 0.000000000 0.000002450 -0.000000545 28 6 0.000000088 0.000001101 -0.000000686 29 6 -0.000000112 0.000003605 -0.000000121 30 6 -0.000000099 0.000002942 -0.000000224 31 6 -0.000000417 0.000004064 0.000000239 32 1 0.000000656 -0.000001890 -0.000002425 33 1 -0.000000283 -0.000001652 0.000001676 34 1 -0.000000010 -0.000003263 0.000000796 35 1 0.000000480 0.000002244 -0.000002639 36 1 0.000000672 0.000001327 -0.000003264 37 1 0.000001002 0.000000735 -0.000004505 38 1 -0.000000549 0.000001444 0.000001919 39 1 -0.000000238 0.000002599 0.000000444 40 1 0.000000435 -0.000003101 -0.000001080 41 1 -0.000000188 0.000002702 0.000000189 42 1 -0.000000464 -0.000004362 0.000003124 43 1 0.000000604 -0.000003418 -0.000001672 44 1 -0.000001470 0.000000363 0.000006284 45 1 0.000000395 -0.000001516 -0.000001329 46 1 -0.000000056 0.000002953 -0.000000496 47 1 0.000000111 0.000000542 -0.000000663 48 1 -0.000000338 0.000005037 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000029 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.77D-11 DEPred=-2.99D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.65235680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.230581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568462 2.601288 2 9 0 -3.556833 -0.948635 1.732521 3 9 0 -6.924174 -0.956227 -1.508431 4 8 0 -0.782465 0.317869 -1.213066 5 7 0 -2.185513 1.986126 0.811776 6 7 0 1.563811 -1.043260 0.235922 7 7 0 -1.977170 2.728113 -0.296793 8 7 0 -3.799979 3.456471 0.806344 9 7 0 8.661258 0.770470 -1.745174 10 6 0 -1.503147 -0.183677 -0.114883 11 6 0 -0.863790 -1.545507 0.272726 12 6 0 -1.377437 0.813511 1.056464 13 6 0 -2.968400 -0.395092 -0.486710 14 6 0 -0.773884 -2.473135 -0.935648 15 6 0 0.492090 -1.363915 0.888195 16 6 0 -3.929419 -0.769891 0.444907 17 6 0 -3.407407 -0.218012 -1.795943 18 6 0 2.656644 -0.934458 1.064368 19 6 0 -5.260753 -0.965002 0.137147 20 6 0 -4.734539 -0.403540 -2.158102 21 6 0 -3.281052 2.423671 1.445423 22 6 0 2.397079 -1.182600 2.384947 23 6 0 -5.637966 -0.774178 -1.179996 24 6 0 3.953441 -0.572927 0.482731 25 6 0 -2.970377 3.596939 -0.251941 26 6 0 5.120793 -0.537349 1.252852 27 6 0 4.031246 -0.254692 -0.876985 28 6 0 6.331896 -0.191496 0.686090 29 6 0 5.237747 0.091821 -1.455191 30 6 0 6.396816 0.125698 -0.674838 31 6 0 7.646050 0.481590 -1.265305 32 1 0 -1.518437 -1.986331 1.025269 33 1 0 -0.334411 1.113619 1.139825 34 1 0 -1.701166 0.378211 1.996732 35 1 0 -0.098825 -2.050044 -1.675096 36 1 0 -1.754764 -2.608254 -1.388294 37 1 0 -0.394645 -3.447278 -0.632369 38 1 0 -1.022498 1.255021 -1.303299 39 1 0 -2.679157 0.066386 -2.540514 40 1 0 -5.972091 -1.251211 0.896130 41 1 0 -5.068074 -0.265294 -3.175526 42 1 0 -3.649173 1.970915 2.350794 43 1 0 3.071650 -1.160844 3.223301 44 1 0 -3.091766 4.355838 -1.006481 45 1 0 5.088252 -0.786837 2.303845 46 1 0 3.129411 -0.282587 -1.469887 47 1 0 7.228750 -0.167728 1.287757 48 1 0 5.289358 0.337009 -2.506101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431866 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521009 4.240004 6.279422 0.000000 5 N 4.941975 3.367657 6.041167 2.975165 0.000000 6 N 2.557707 5.335705 8.665807 3.075264 4.854505 7 N 5.853850 4.486861 6.286117 2.841857 1.350139 8 N 7.008934 4.507981 5.881384 4.799399 2.183677 9 N 9.329282 12.819182 15.682576 9.469524 11.210185 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544488 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954011 4.145845 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289309 16 C 5.209062 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249314 9.920274 4.310742 5.660397 19 C 6.519252 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101349 2.349901 4.127034 4.585652 21 C 5.786119 3.395722 5.781115 4.212470 1.339089 22 C 1.710648 5.994120 10.104226 5.030567 5.789287 23 C 7.460990 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622818 11.064996 5.108625 6.659112 25 C 6.973054 4.994423 6.159756 4.057465 2.083800 26 C 4.693865 8.700600 12.364520 6.454503 7.742389 27 C 4.962488 8.054193 10.996004 4.859279 6.820651 28 C 6.064790 9.972725 13.458235 7.381082 8.792274 29 C 6.276923 9.412157 12.207110 6.029318 7.989513 30 C 6.749112 10.296829 13.390825 7.201992 8.906603 31 C 8.172086 11.684908 14.643013 8.430266 10.160586 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239404 3.871458 7.397465 2.523899 2.072549 34 H 3.183847 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978230 6.914448 2.507558 5.179717 36 H 4.821291 3.967527 5.428298 3.088409 5.112160 37 H 3.909528 4.672832 7.043264 3.829354 5.900394 38 H 5.132305 4.527157 6.305669 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328691 3.894475 40 H 6.937032 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410788 42 H 5.647596 2.985726 5.846999 4.863298 2.123937 43 H 2.442975 6.797371 11.061087 6.059880 6.584576 44 H 7.926612 5.987976 6.569424 4.656259 3.121360 45 H 4.423410 8.665454 12.603988 6.932125 7.926112 46 H 4.890314 7.443447 10.076202 3.966015 6.213007 47 H 6.762498 10.822959 14.448033 8.406515 9.669229 48 H 7.097246 9.893124 12.322263 6.208007 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200537 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588683 10.913584 13.000280 0.000000 10 C 3.204400 2.955724 4.401678 10.338441 0.000000 11 C 2.479284 4.452841 5.824581 10.008107 1.553577 12 C 3.573769 2.420059 3.593955 10.422400 1.543450 13 C 4.635003 3.282227 4.147054 11.755475 1.526407 14 C 2.980258 5.376710 6.881280 10.009906 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503997 4.073993 4.243763 12.872230 2.558087 17 C 5.433463 3.601761 4.519717 12.109184 2.540344 18 C 1.375662 6.061305 7.812478 6.845122 4.388413 19 C 6.825727 4.960777 4.704371 14.155472 3.846244 20 C 6.768294 4.568895 4.955908 13.453482 3.829488 21 C 6.079079 2.197296 1.320752 12.471237 3.520477 22 C 2.309125 6.451315 7.900412 7.753213 4.739067 23 C 7.344577 5.142714 5.022164 14.393511 4.310439 24 C 2.447950 6.832032 8.743929 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062902 4.057660 26 C 3.733928 7.965283 9.784179 4.820108 6.772914 27 C 2.819334 6.733113 8.828047 4.820966 5.587070 28 C 4.864441 8.861758 10.769262 3.501764 7.875882 29 C 4.200724 7.768330 9.905347 3.502154 6.878370 30 C 5.055085 8.777194 10.828785 2.586319 7.925823 31 C 6.447673 9.929312 12.006382 1.159471 9.245207 32 H 3.318539 4.917750 5.905715 10.904196 2.133013 33 H 3.012045 2.714612 4.196466 9.453202 2.150165 34 H 3.972543 3.295220 3.911231 11.024316 2.194048 35 H 2.725796 5.315889 7.083629 9.203220 2.808863 36 H 4.012508 5.451390 6.766109 10.956124 2.750175 37 H 3.220059 6.383765 7.831217 10.051721 3.485350 38 H 3.786858 2.023475 4.124485 9.705935 1.926968 39 H 5.190635 3.551318 4.893913 11.390053 2.707253 40 H 7.567624 5.763460 5.185403 15.006618 4.704598 41 H 7.498341 5.176995 5.595971 13.842445 4.699245 42 H 6.382251 3.221592 2.148243 13.029379 3.915003 43 H 3.348409 7.280497 8.624417 7.723952 5.746921 44 H 7.236590 2.096538 2.144005 12.309919 4.891406 45 H 4.094356 8.308934 9.962371 5.620154 7.047027 46 H 2.437112 6.042982 8.196233 5.637911 4.827672 47 H 5.827903 9.779860 11.618927 3.482954 8.843850 48 H 4.827374 7.962466 10.164615 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483203 17 C 3.537177 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396506 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815359 20 C 4.711232 4.804662 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431663 5.994506 5.375212 22 C 3.902107 4.471722 6.136362 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496367 24 C 4.918915 5.538018 6.991661 5.288686 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156189 26 C 6.147541 6.640059 8.275346 6.579059 4.716045 27 C 5.191283 5.842357 7.011924 5.292846 4.107538 28 C 7.333628 7.783381 9.376161 7.637278 5.959761 29 C 6.549450 7.112658 8.277432 6.556572 5.489252 30 C 7.510473 7.994342 9.381571 7.631572 6.287115 31 C 8.882119 9.323309 10.679013 8.929410 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893331 4.193910 3.012346 35 H 2.152612 4.158872 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154608 5.039805 3.415750 5.645340 6.465168 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756710 6.230374 5.514557 43 H 4.933716 5.328005 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780870 7.211967 7.010663 45 H 6.334653 6.776593 8.535239 6.906704 4.843738 46 H 4.536223 5.281625 6.177588 4.507730 3.699363 47 H 8.271503 8.665032 10.352888 8.619779 6.853693 48 H 7.009064 7.573974 8.532554 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408848 4.183409 6.832164 4.136895 4.805323 22 C 6.630133 7.218194 1.368531 7.983880 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885411 7.713650 1.466523 9.229004 9.082053 25 C 4.524882 4.138695 7.343677 5.119425 4.769648 26 C 9.089180 9.062413 2.503048 10.450081 10.429769 27 C 8.086101 7.495292 2.473957 9.374127 8.860158 28 C 10.280433 10.050632 3.768628 11.631386 11.428051 29 C 9.401588 8.657413 3.750136 10.671031 10.009293 30 C 10.425308 9.874098 4.258832 11.736603 11.242207 31 C 11.767859 11.088279 5.685661 13.063118 12.444256 32 H 2.762134 3.828107 4.305725 3.979549 4.793996 33 H 4.117597 4.453682 3.625841 5.440117 5.704315 34 H 2.948120 4.201325 4.645741 4.234730 5.203377 35 H 4.561431 3.783868 4.042500 5.577369 4.943087 36 H 3.386641 2.934393 5.317675 4.161635 3.785819 37 H 4.563284 4.567144 4.301575 5.516599 5.516057 38 H 3.950529 2.846105 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350068 4.695240 7.061120 4.014602 5.210200 43 H 7.542367 8.249844 2.210084 8.887724 9.511551 44 H 5.392707 4.652203 8.082071 5.858646 5.164941 45 H 9.207298 9.450294 2.733279 10.574887 10.795514 46 H 7.330142 6.545264 2.659115 8.569895 7.894934 47 H 11.206148 11.074276 4.641329 12.567706 12.451901 48 H 9.742666 8.743346 4.614766 10.953851 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791838 0.000000 23 C 4.761733 8.799862 0.000000 24 C 7.889503 2.532270 9.736542 0.000000 25 C 2.086654 7.655505 5.204227 8.115835 0.000000 26 C 8.910428 3.019372 11.032938 1.398951 9.209982 27 C 8.126310 3.764534 9.687897 1.398626 8.015514 28 C 9.991219 4.398998 12.128453 2.417414 10.087835 29 C 9.296291 4.943703 10.913606 2.418031 9.005940 30 C 10.170414 5.203059 12.078946 2.792512 9.998633 31 C 11.424591 6.606479 13.343511 4.219359 11.110392 32 H 4.767752 4.222081 4.827321 5.677456 5.908664 33 H 3.239185 3.779417 6.088763 4.654233 3.879717 34 H 2.642705 4.402550 5.188255 5.930551 4.126456 35 H 6.314929 4.844166 5.705702 4.822754 6.493042 36 H 5.973255 5.788578 4.299591 6.342468 6.424441 37 H 6.864154 4.693259 5.910819 5.330215 7.510002 38 H 3.744633 5.589156 5.043351 5.593860 3.222447 39 H 4.669772 7.182500 3.363347 7.317109 4.217485 40 H 4.587828 8.500841 2.156269 9.957267 5.816607 41 H 5.637123 9.353546 2.136792 9.739878 5.278686 42 H 1.077124 6.819310 4.894620 8.231678 3.143079 43 H 7.507758 1.076271 9.767085 2.938355 8.439188 44 H 3.127449 8.503147 5.729773 8.726134 1.077030 45 H 9.004971 2.721327 11.277813 2.156389 9.523185 46 H 7.544329 4.025677 8.785931 2.139168 7.330861 47 H 10.825717 5.057553 13.115257 3.397043 10.980236 48 H 9.665435 5.881908 11.063440 3.397907 9.161420 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491156 8.366735 33 H 5.700678 4.999876 6.807999 6.231142 7.041194 34 H 6.923202 6.443552 8.159192 7.755404 8.531023 35 H 6.172968 4.573594 7.098138 5.754558 6.922985 36 H 7.650986 6.267265 8.691251 7.496005 8.627385 37 H 6.514737 5.462688 7.588465 6.702693 7.674106 38 H 6.891047 5.291627 7.754817 6.369205 7.531040 39 H 8.694443 6.920978 9.574787 7.990991 9.265935 40 H 11.121553 10.208024 12.351324 11.532256 12.544070 41 H 11.112946 9.385150 12.036480 10.454522 11.740955 42 H 9.187446 8.623266 10.347415 9.848546 10.652754 43 H 2.910395 4.307468 4.243381 5.305604 5.282746 44 H 9.823136 8.485933 10.599455 9.368243 10.394098 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358939 3.320351 0.000000 34 H 9.900606 2.562848 1.772888 0.000000 35 H 8.158443 3.051447 4.241231 4.684681 0.000000 36 H 9.896341 2.503583 4.718170 4.514449 1.770872 37 H 8.971588 2.478919 4.893474 4.822192 1.768347 38 H 8.703066 4.021760 2.542108 3.481320 3.451791 39 H 10.411938 4.275012 4.487697 4.651914 3.447657 40 H 13.897056 4.515764 6.118435 4.701824 6.461005 41 H 12.878499 5.762689 6.552192 6.205033 5.489086 42 H 11.953088 4.685814 3.631673 2.541023 6.706777 43 H 6.615913 5.155742 4.595140 5.162648 5.902278 44 H 11.418296 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835341 5.862760 6.895495 6.658336 46 H 4.585395 5.543558 4.556101 5.982355 3.686126 47 H 2.667186 8.938092 7.672363 8.974636 8.124960 48 H 2.667297 8.013399 6.747050 8.315325 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791239 0.000000 39 H 3.055456 4.604981 2.384968 0.000000 40 H 4.984577 6.186027 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207926 6.989137 4.556788 5.337889 4.230141 43 H 6.830526 5.666496 6.564188 8.234042 9.338799 44 H 7.101545 8.264566 3.739657 4.574157 6.584467 45 H 7.986008 6.764722 7.383898 9.193936 11.159234 46 H 5.410227 4.809956 4.430614 5.916713 9.453762 47 H 9.686121 8.518127 8.764753 10.624363 13.251020 48 H 7.716458 7.080932 6.490687 7.973184 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392407 7.465832 0.000000 44 H 5.474068 4.155702 9.290454 0.000000 45 H 11.551904 9.162423 2.247657 10.213622 0.000000 46 H 8.373068 8.100930 4.775007 7.773852 4.281633 47 H 13.082137 11.137013 4.691918 11.499532 2.448972 48 H 10.396505 10.303224 6.323594 9.415047 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651298835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253104024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2781 2559. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003331 -0.000002030 2 9 0.000000426 -0.000003475 -0.000000868 3 9 0.000000123 -0.000000141 -0.000000636 4 8 -0.000000192 0.000001409 0.000000649 5 7 -0.000000718 -0.000001808 0.000003031 6 7 0.000000261 0.000000118 -0.000001443 7 7 -0.000000762 -0.000000100 0.000004183 8 7 -0.000000954 -0.000002206 0.000005316 9 7 -0.000000414 0.000005067 0.000000505 10 6 -0.000000098 -0.000000294 0.000000038 11 6 0.000000526 -0.000000748 -0.000001925 12 6 -0.000000207 -0.000001883 0.000001324 13 6 0.000000035 -0.000000314 -0.000000127 14 6 0.000000665 0.000001064 -0.000003128 15 6 0.000000404 -0.000000994 -0.000001766 16 6 0.000000306 -0.000001816 -0.000000728 17 6 -0.000000093 0.000001354 0.000000138 18 6 0.000000433 -0.000000645 -0.000001288 19 6 0.000000264 -0.000001857 -0.000000756 20 6 -0.000000039 0.000001445 -0.000000057 21 6 -0.000000685 -0.000003061 0.000003576 22 6 0.000000471 -0.000002407 -0.000001644 23 6 0.000000120 -0.000000201 -0.000000374 24 6 0.000000177 0.000000575 -0.000000972 25 6 -0.000001326 -0.000000772 0.000005008 26 6 0.000000242 -0.000000078 -0.000000977 27 6 -0.000000030 0.000002449 -0.000000508 28 6 0.000000092 0.000001040 -0.000000628 29 6 -0.000000178 0.000003643 -0.000000181 30 6 -0.000000123 0.000002903 -0.000000178 31 6 -0.000000245 0.000004172 0.000000140 32 1 0.000000683 -0.000001853 -0.000002451 33 1 -0.000000283 -0.000001664 0.000001658 34 1 0.000000018 -0.000003213 0.000000779 35 1 0.000000476 0.000002229 -0.000002636 36 1 0.000000683 0.000001322 -0.000003260 37 1 0.000001009 0.000000722 -0.000004507 38 1 -0.000000519 0.000001446 0.000001904 39 1 -0.000000260 0.000002592 0.000000433 40 1 0.000000439 -0.000003098 -0.000001093 41 1 -0.000000209 0.000002702 0.000000165 42 1 -0.000000449 -0.000004323 0.000003055 43 1 0.000000575 -0.000003412 -0.000001690 44 1 -0.000001488 0.000000416 0.000006277 45 1 0.000000400 -0.000001539 -0.000001341 46 1 -0.000000070 0.000002985 -0.000000499 47 1 0.000000124 0.000000514 -0.000000666 48 1 -0.000000337 0.000005063 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 8.19D-12 DEPred=-8.23D-12 R=-9.95D-01 Trust test=-9.95D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.60491156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000016 0.000004 NO Predicted change in Energy=-5.394737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568444 2.601297 2 9 0 -3.556838 -0.948638 1.732519 3 9 0 -6.924166 -0.956238 -1.508445 4 8 0 -0.782462 0.317874 -1.213056 5 7 0 -2.185521 1.986129 0.811778 6 7 0 1.563812 -1.043258 0.235928 7 7 0 -1.977171 2.728118 -0.296787 8 7 0 -3.799993 3.456468 0.806334 9 7 0 8.661257 0.770455 -1.745188 10 6 0 -1.503147 -0.183673 -0.114876 11 6 0 -0.863788 -1.545502 0.272735 12 6 0 -1.377444 0.813515 1.056471 13 6 0 -2.968398 -0.395092 -0.486709 14 6 0 -0.773882 -2.473132 -0.935637 15 6 0 0.492091 -1.363907 0.888203 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407401 -0.218013 -1.795944 18 6 0 2.656647 -0.934452 1.064372 19 6 0 -5.260752 -0.965009 0.137139 20 6 0 -4.734531 -0.403544 -2.158107 21 6 0 -3.281068 2.423668 1.445416 22 6 0 2.397082 -1.182585 2.384953 23 6 0 -5.637960 -0.774185 -1.180005 24 6 0 3.953443 -0.572926 0.482731 25 6 0 -2.970383 3.596939 -0.251945 26 6 0 5.120802 -0.537376 1.252844 27 6 0 4.031241 -0.254669 -0.876980 28 6 0 6.331904 -0.191526 0.686077 29 6 0 5.237741 0.091840 -1.455190 30 6 0 6.396817 0.125690 -0.674846 31 6 0 7.646050 0.481579 -1.265316 32 1 0 -1.518434 -1.986326 1.025279 33 1 0 -0.334420 1.113626 1.139835 34 1 0 -1.701176 0.378215 1.996738 35 1 0 -0.098825 -2.050040 -1.675087 36 1 0 -1.754762 -2.608256 -1.388281 37 1 0 -0.394638 -3.447274 -0.632357 38 1 0 -1.022495 1.255026 -1.303290 39 1 0 -2.679149 0.066388 -2.540512 40 1 0 -5.972092 -1.251221 0.896119 41 1 0 -5.068063 -0.265298 -3.175533 42 1 0 -3.649195 1.970910 2.350783 43 1 0 3.071654 -1.160822 3.223307 44 1 0 -3.091769 4.355839 -1.006484 45 1 0 5.088267 -0.786884 2.303832 46 1 0 3.129401 -0.282544 -1.469875 47 1 0 7.228764 -0.167780 1.287738 48 1 0 5.289347 0.337046 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941973 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075262 4.854513 7 N 5.853844 4.486866 6.286124 2.841858 1.350139 8 N 7.008934 4.507982 5.881380 4.799396 2.183677 9 N 9.329282 12.819188 15.682568 9.469521 11.210199 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249321 9.920274 4.310739 5.660405 19 C 6.519257 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585652 21 C 5.786121 3.395722 5.781109 4.212467 1.339089 22 C 1.710648 5.994127 10.104229 5.030561 5.789290 23 C 7.460995 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622824 11.064994 5.108621 6.659123 25 C 6.973050 4.994426 6.159757 4.057463 2.083801 26 C 4.693866 8.700612 12.364522 6.454505 7.742414 27 C 4.962488 8.054192 10.995995 4.859268 6.820647 28 C 6.064791 9.972736 13.458235 7.381083 8.792298 29 C 6.276922 9.412156 12.207100 6.029308 7.989512 30 C 6.749112 10.296835 13.390819 7.201989 8.906616 31 C 8.172087 11.684914 14.643006 8.430263 10.160599 32 H 2.789244 2.394174 6.058282 3.295624 4.033730 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183850 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507558 5.179716 36 H 4.821293 3.967518 5.428291 3.088415 5.112160 37 H 3.909531 4.672828 7.043261 3.829354 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937039 2.573825 2.602958 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749504 5.410788 42 H 5.647602 2.985723 5.846988 4.863295 2.123937 43 H 2.442975 6.797379 11.061091 6.059873 6.584577 44 H 7.926607 5.987980 6.569429 4.656257 3.121360 45 H 4.423412 8.665471 12.603994 6.932131 7.926148 46 H 4.890312 7.443439 10.076188 3.965996 6.212988 47 H 6.762499 10.822974 14.448035 8.406519 9.669262 48 H 7.097245 9.893120 12.322248 6.207993 8.342747 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588683 10.913591 13.000296 0.000000 10 C 3.204402 2.955726 4.401676 10.338443 0.000000 11 C 2.479284 4.452843 5.824580 10.008105 1.553577 12 C 3.573778 2.420059 3.593955 10.422412 1.543450 13 C 4.635003 3.282231 4.147051 11.755473 1.526406 14 C 2.980254 5.376713 6.881277 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073999 4.243763 12.872231 2.558087 17 C 5.433461 3.601766 4.519711 12.109177 2.540345 18 C 1.375662 6.061307 7.812487 6.845122 4.388415 19 C 6.825727 4.960785 4.704371 14.155470 3.846244 20 C 6.768291 4.568900 4.955902 13.453472 3.829488 21 C 6.079088 2.197296 1.320752 12.471256 3.520475 22 C 2.309125 6.451311 7.900417 7.753214 4.739067 23 C 7.344575 5.142721 5.022160 14.393504 4.310439 24 C 2.447950 6.832037 8.743941 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062912 4.057659 26 C 3.733927 7.965301 9.784209 4.820108 6.772921 27 C 2.819334 6.733102 8.828041 4.820966 5.587065 28 C 4.864440 8.861776 10.769292 3.501764 7.875888 29 C 4.200724 7.768321 9.905344 3.502154 6.878366 30 C 5.055085 8.777199 10.828799 2.586319 7.925825 31 C 6.447672 9.929318 12.006398 1.159471 9.245208 32 H 3.318538 4.917752 5.905713 10.904195 2.133013 33 H 3.012056 2.714609 4.196466 9.453218 2.150165 34 H 3.972554 3.295220 3.911232 11.024331 2.194048 35 H 2.725793 5.315891 7.083624 9.203214 2.808862 36 H 4.012506 5.451395 6.766105 10.956118 2.750177 37 H 3.220052 6.383767 7.831215 10.051710 3.485350 38 H 3.786857 2.023476 4.124482 9.705934 1.926969 39 H 5.190631 3.551321 4.893906 11.390042 2.707253 40 H 7.567625 5.763467 5.185404 15.006618 4.704597 41 H 7.498337 5.177000 5.595964 13.842432 4.699245 42 H 6.382262 3.221592 2.148243 13.029402 3.915000 43 H 3.348409 7.280491 8.624422 7.723953 5.746920 44 H 7.236593 2.096538 2.144005 12.309927 4.891406 45 H 4.094354 8.308963 9.962414 5.620154 7.047038 46 H 2.437113 6.042955 8.196209 5.637911 4.827660 47 H 5.827902 9.779887 11.618967 3.482953 8.843859 48 H 4.827374 7.962447 10.164600 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483204 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431659 5.994502 5.375216 22 C 3.902108 4.471725 6.136364 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538028 6.991661 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640080 8.275351 6.579050 4.716045 27 C 5.191282 5.842356 7.011917 5.292847 4.107537 28 C 7.333627 7.783402 9.376165 7.637268 5.959760 29 C 6.549448 7.112660 8.277425 6.556571 5.489251 30 C 7.510471 7.994354 9.381570 7.631566 6.287114 31 C 8.882117 9.323321 10.679011 8.929404 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756702 6.230369 5.514562 43 H 4.933716 5.328007 7.129711 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334652 6.776622 8.535248 6.906691 4.843737 46 H 4.536222 5.281612 6.177575 4.507738 3.699362 47 H 8.271502 8.665058 10.352895 8.619767 6.853693 48 H 7.009063 7.573969 8.532543 6.864851 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183402 6.832176 4.136891 4.805316 22 C 6.630138 7.218194 1.368531 7.983885 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713647 1.466523 9.229006 9.082048 25 C 4.524884 4.138692 7.343682 5.119428 4.769647 26 C 9.089188 9.062413 2.503048 10.450087 10.429769 27 C 8.086096 7.495281 2.473957 9.374121 8.860147 28 C 10.280439 10.050631 3.768628 11.631391 11.428049 29 C 9.401584 8.657401 3.750136 10.671026 10.009280 30 C 10.425309 9.874091 4.258832 11.736603 11.242199 31 C 11.767860 11.088271 5.685660 13.063117 12.444247 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625851 5.440117 5.704315 34 H 2.948121 4.201325 4.645753 4.234730 5.203377 35 H 4.561424 3.783861 4.042499 5.577359 4.943078 36 H 3.386632 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846107 4.892415 4.996620 4.154609 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350061 4.695231 7.061135 4.014593 5.210189 43 H 7.542372 8.249843 2.210084 8.887730 9.511551 44 H 5.392710 4.652203 8.082073 5.858651 5.164942 45 H 9.207310 9.450299 2.733279 10.574898 10.795517 46 H 7.330132 6.545247 2.659115 8.569884 7.894917 47 H 11.206157 11.074277 4.641329 12.567714 12.451901 48 H 9.742657 8.743330 4.614765 10.953840 10.057221 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761727 8.799864 0.000000 24 C 7.889518 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204228 8.115842 0.000000 26 C 8.910459 3.019373 11.032941 1.398951 9.210007 27 C 8.126308 3.764533 9.687888 1.398626 8.015504 28 C 9.991249 4.399000 12.128454 2.417414 10.087859 29 C 9.296292 4.943703 10.913597 2.418031 9.005932 30 C 10.170431 5.203059 12.078941 2.792512 9.998642 31 C 11.424609 6.606479 13.343505 4.219359 11.110402 32 H 4.767750 4.222082 4.827324 5.677455 5.908663 33 H 3.239186 3.779418 6.088763 4.654247 3.879716 34 H 2.642706 4.402559 5.188255 5.930565 4.126456 35 H 6.314925 4.844167 5.705692 4.822750 6.493039 36 H 5.973249 5.788578 4.299584 6.342464 6.424441 37 H 6.864151 4.693258 5.910816 5.330207 7.510000 38 H 3.744631 5.589149 5.043353 5.593857 3.222445 39 H 4.669764 7.182497 3.363348 7.317103 4.217481 40 H 4.587826 8.500847 2.156269 9.957270 5.816611 41 H 5.637115 9.353545 2.136792 9.739872 5.278684 42 H 1.077124 6.819322 4.894609 8.231696 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439187 44 H 3.127449 8.503144 5.729777 8.726139 1.077030 45 H 9.005015 2.721329 11.277820 2.156389 9.523221 46 H 7.544310 4.025676 8.785918 2.139168 7.330833 47 H 10.825758 5.057554 13.115260 3.397043 10.980270 48 H 9.665426 5.881907 11.063426 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700703 4.999877 6.808023 6.231145 7.041209 34 H 6.923226 6.443555 8.159216 7.755410 8.531038 35 H 6.172960 4.573596 7.098130 5.754558 6.922980 36 H 7.650977 6.267266 8.691243 7.496005 8.627380 37 H 6.514719 5.462689 7.588447 6.702691 7.674095 38 H 6.891054 5.291613 7.754823 6.369194 7.531038 39 H 8.694441 6.920965 9.574783 7.990977 9.265926 40 H 11.121561 10.208020 12.351331 11.532251 12.544071 41 H 11.112943 9.385137 12.036474 10.454507 11.740945 42 H 9.187481 8.623268 10.347449 9.848551 10.652775 43 H 2.910398 4.307467 4.243383 5.305603 5.282747 44 H 9.823158 8.485920 10.599476 9.368231 10.394104 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358955 3.320349 0.000000 34 H 9.900621 2.562846 1.772888 0.000000 35 H 8.158437 3.051447 4.241235 4.684682 0.000000 36 H 9.896335 2.503582 4.718172 4.514447 1.770872 37 H 8.971576 2.478920 4.893475 4.822193 1.768347 38 H 8.703064 4.021760 2.542106 3.481320 3.451791 39 H 10.411927 4.275016 4.487697 4.651914 3.447651 40 H 13.897056 4.515764 6.118435 4.701824 6.460996 41 H 12.878487 5.762692 6.552192 6.205032 5.489077 42 H 11.953110 4.685810 3.631675 2.541024 6.706772 43 H 6.615914 5.155743 4.595139 5.162655 5.902280 44 H 11.418302 6.842989 4.766719 5.174416 7.102114 45 H 4.570566 6.835339 5.862794 6.895527 6.658324 46 H 4.585395 5.543559 4.556087 5.982347 3.686136 47 H 2.667186 8.938091 7.672393 8.974665 8.124949 48 H 2.667297 8.013398 6.747047 8.315324 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604983 2.384970 0.000000 40 H 4.984566 6.186023 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207917 6.989132 4.556785 5.337880 4.230133 43 H 6.830527 5.666496 6.564179 8.234038 9.338807 44 H 7.101547 8.264566 3.739656 4.574154 6.584473 45 H 7.985996 6.764697 7.383910 9.193938 11.159247 46 H 5.410234 4.809969 4.430588 5.916694 9.453752 47 H 9.686110 8.518104 8.764763 10.624362 13.251030 48 H 7.716461 7.080936 6.490669 7.973165 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392406 7.465845 0.000000 44 H 5.474068 4.155702 9.290450 0.000000 45 H 11.551906 9.162470 2.247663 10.213656 0.000000 46 H 8.373051 8.100916 4.775004 7.773820 4.281633 47 H 13.082135 11.137057 4.691921 11.499564 2.448972 48 H 10.396485 10.303219 6.323593 9.415022 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650349374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252154528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003260 -0.000002030 2 9 0.000000393 -0.000003475 -0.000000855 3 9 0.000000188 -0.000000136 -0.000000591 4 8 -0.000000232 0.000001381 0.000000608 5 7 -0.000000463 -0.000001789 0.000003036 6 7 0.000000379 0.000000195 -0.000001319 7 7 -0.000001099 -0.000000375 0.000003648 8 7 -0.000001170 -0.000002501 0.000004884 9 7 -0.000000458 0.000005092 0.000000510 10 6 0.000000110 -0.000000348 -0.000000027 11 6 0.000000456 -0.000000590 -0.000001868 12 6 -0.000000187 -0.000001902 0.000001361 13 6 0.000000103 -0.000000235 -0.000000183 14 6 0.000000686 0.000000994 -0.000003171 15 6 0.000000568 -0.000001099 -0.000001794 16 6 0.000000168 -0.000001879 -0.000000468 17 6 -0.000000150 0.000001358 0.000000033 18 6 0.000000258 -0.000000554 -0.000001456 19 6 0.000000275 -0.000001838 -0.000000778 20 6 -0.000000112 0.000001413 -0.000000006 21 6 -0.000000727 -0.000002828 0.000003808 22 6 0.000000603 -0.000002550 -0.000001684 23 6 0.000000125 -0.000000159 -0.000000545 24 6 0.000000194 0.000000603 -0.000000938 25 6 -0.000000980 -0.000000340 0.000005587 26 6 0.000000169 -0.000000104 -0.000001023 27 6 -0.000000040 0.000002432 -0.000000487 28 6 0.000000057 0.000001056 -0.000000504 29 6 -0.000000283 0.000003580 -0.000000192 30 6 -0.000000189 0.000002922 -0.000000193 31 6 -0.000000079 0.000004153 0.000000100 32 1 0.000000656 -0.000001887 -0.000002418 33 1 -0.000000291 -0.000001640 0.000001674 34 1 -0.000000001 -0.000003278 0.000000798 35 1 0.000000482 0.000002239 -0.000002632 36 1 0.000000673 0.000001326 -0.000003262 37 1 0.000001001 0.000000734 -0.000004506 38 1 -0.000000546 0.000001450 0.000001929 39 1 -0.000000240 0.000002594 0.000000440 40 1 0.000000435 -0.000003098 -0.000001084 41 1 -0.000000187 0.000002703 0.000000193 42 1 -0.000000467 -0.000004358 0.000003130 43 1 0.000000603 -0.000003406 -0.000001669 44 1 -0.000001476 0.000000346 0.000006287 45 1 0.000000406 -0.000001501 -0.000001338 46 1 -0.000000034 0.000002953 -0.000000493 47 1 0.000000153 0.000000555 -0.000000658 48 1 -0.000000317 0.000005050 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.36D-12 DEPred=-5.39D-12 R= 2.53D-01 Trust test= 2.53D-01 RLast= 6.15D-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 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.26875614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02646 D9 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06292 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? 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=-1.473706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568471 2.601282 2 9 0 -3.556830 -0.948635 1.732521 3 9 0 -6.924178 -0.956217 -1.508422 4 8 0 -0.782466 0.317866 -1.213071 5 7 0 -2.185507 1.986123 0.811776 6 7 0 1.563810 -1.043264 0.235918 7 7 0 -1.977169 2.728109 -0.296794 8 7 0 -3.799969 3.456473 0.806352 9 7 0 8.661258 0.770480 -1.745166 10 6 0 -1.503147 -0.183680 -0.114887 11 6 0 -0.863791 -1.545511 0.272720 12 6 0 -1.377432 0.813507 1.056461 13 6 0 -2.968401 -0.395092 -0.486711 14 6 0 -0.773886 -2.473137 -0.935656 15 6 0 0.492089 -1.363922 0.888189 16 6 0 -3.929419 -0.769889 0.444908 17 6 0 -3.407411 -0.218011 -1.795943 18 6 0 2.656642 -0.934461 1.064365 19 6 0 -5.260754 -0.964997 0.137152 20 6 0 -4.734544 -0.403536 -2.158098 21 6 0 -3.281042 2.423671 1.445429 22 6 0 2.397076 -1.182607 2.384943 23 6 0 -5.637969 -0.774171 -1.179991 24 6 0 3.953439 -0.572927 0.482730 25 6 0 -2.970372 3.596939 -0.251936 26 6 0 5.120786 -0.537328 1.252858 27 6 0 4.031250 -0.254711 -0.876989 28 6 0 6.331889 -0.191472 0.686098 29 6 0 5.237751 0.091804 -1.455193 30 6 0 6.396815 0.125702 -0.674834 31 6 0 7.646049 0.481598 -1.265298 32 1 0 -1.518438 -1.986336 1.025262 33 1 0 -0.334406 1.113613 1.139819 34 1 0 -1.701159 0.378206 1.996729 35 1 0 -0.098826 -2.050046 -1.675103 36 1 0 -1.754766 -2.608254 -1.388303 37 1 0 -0.394649 -3.447282 -0.632379 38 1 0 -1.022499 1.255018 -1.303303 39 1 0 -2.679162 0.066385 -2.540516 40 1 0 -5.972092 -1.251204 0.896135 41 1 0 -5.068081 -0.265289 -3.175522 42 1 0 -3.649159 1.970916 2.350802 43 1 0 3.071647 -1.160853 3.223298 44 1 0 -3.091763 4.355839 -1.006476 45 1 0 5.088242 -0.786800 2.303855 46 1 0 3.129419 -0.282622 -1.469896 47 1 0 7.228740 -0.167687 1.287771 48 1 0 5.289367 0.336977 -2.506107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431861 0.000000 3 F 8.722095 4.673628 0.000000 4 O 4.521010 4.240004 6.279423 0.000000 5 N 4.941973 3.367656 6.041166 2.975166 0.000000 6 N 2.557707 5.335703 8.665809 3.075265 4.854501 7 N 5.853850 4.486858 6.286112 2.841857 1.350139 8 N 7.008930 4.507980 5.881386 4.799401 2.183677 9 N 9.329282 12.819179 15.682581 9.469525 11.210176 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344134 2.384609 3.809194 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969810 2.361705 4.123946 2.411269 2.822973 14 C 3.954011 4.145848 6.360440 2.804769 4.993115 15 C 1.743645 4.156814 7.804549 2.977951 4.289307 16 C 5.209058 1.352301 3.580335 3.719599 3.281985 17 C 6.196665 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249310 9.920274 4.310743 5.660391 19 C 6.519248 2.334272 2.339866 4.850144 4.315249 20 C 7.350508 4.101349 2.349901 4.127035 4.585653 21 C 5.786114 3.395722 5.781118 4.212472 1.339089 22 C 1.710648 5.994114 10.104224 5.030568 5.789281 23 C 7.460987 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622813 11.064997 5.108625 6.659105 25 C 6.973052 4.994422 6.159754 4.057466 2.083800 26 C 4.693865 8.700591 12.364518 6.454499 7.742370 27 C 4.962489 8.054194 10.996010 4.859286 6.820655 28 C 6.064790 9.972717 13.458235 7.381079 8.792256 29 C 6.276923 9.412157 12.207117 6.029323 7.989515 30 C 6.749112 10.296826 13.390828 7.201993 8.906595 31 C 8.172087 11.684905 14.643017 8.430268 10.160578 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239404 3.871457 7.397464 2.523898 2.072550 34 H 3.183842 2.296482 6.430140 3.339230 2.055263 35 H 4.385291 4.978233 6.914454 2.507557 5.179717 36 H 4.821291 3.967533 5.428303 3.088406 5.112161 37 H 3.909529 4.672834 7.043267 3.829353 5.900394 38 H 5.132307 4.527157 6.305668 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894477 40 H 6.937027 2.573825 2.602957 5.817469 4.982532 41 H 8.298024 5.180707 2.588764 4.749503 5.410789 42 H 5.647589 2.985728 5.847005 4.863300 2.123937 43 H 2.442975 6.797364 11.061084 6.059882 6.584570 44 H 7.926611 5.987974 6.569421 4.656260 3.121360 45 H 4.423410 8.665442 12.603983 6.932118 7.926085 46 H 4.890315 7.443452 10.076211 3.966029 6.213024 47 H 6.762497 10.822949 14.448030 8.406509 9.669205 48 H 7.097246 9.893127 12.322273 6.208016 8.342767 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024469 2.251677 0.000000 9 N 7.588684 10.913579 13.000268 0.000000 10 C 3.204399 2.955723 4.401680 10.338440 0.000000 11 C 2.479284 4.452840 5.824582 10.008108 1.553577 12 C 3.573765 2.420059 3.593955 10.422392 1.543450 13 C 4.635003 3.282224 4.147056 11.755476 1.526407 14 C 2.980260 5.376709 6.881283 10.009910 2.539114 15 C 1.294938 4.924036 6.454817 8.844521 2.525885 16 C 5.503996 4.073990 4.243764 12.872230 2.558087 17 C 5.433464 3.601759 4.519721 12.109189 2.540345 18 C 1.375662 6.061302 7.812471 6.845122 4.388411 19 C 6.825727 4.960773 4.704372 14.155473 3.846244 20 C 6.768296 4.568891 4.955912 13.453487 3.829488 21 C 6.079074 2.197296 1.320752 12.471225 3.520479 22 C 2.309125 6.451313 7.900404 7.753214 4.739066 23 C 7.344578 5.142710 5.022166 14.393514 4.310439 24 C 2.447951 6.832028 8.743920 5.378831 5.502998 25 C 6.506020 1.320352 1.352012 12.062894 4.057661 26 C 3.733928 7.965267 9.784156 4.820109 6.772908 27 C 2.819334 6.733122 8.828053 4.820966 5.587074 28 C 4.864442 8.861742 10.769240 3.501764 7.875876 29 C 4.200724 7.768337 9.905351 3.502154 6.878373 30 C 5.055086 8.777189 10.828775 2.586319 7.925822 31 C 6.447674 9.929307 12.006372 1.159471 9.245206 32 H 3.318539 4.917750 5.905716 10.904197 2.133013 33 H 3.012039 2.714613 4.196465 9.453192 2.150165 34 H 3.972538 3.295220 3.911231 11.024306 2.194048 35 H 2.725797 5.315889 7.083631 9.203225 2.808864 36 H 4.012509 5.451387 6.766113 10.956128 2.750175 37 H 3.220062 6.383764 7.831219 10.051729 3.485350 38 H 3.786859 2.023475 4.124487 9.705934 1.926968 39 H 5.190637 3.551317 4.893918 11.390059 2.707253 40 H 7.567624 5.763456 5.185403 15.006618 4.704598 41 H 7.498343 5.176992 5.595976 13.842452 4.699245 42 H 6.382246 3.221592 2.148243 13.029365 3.915006 43 H 3.348409 7.280495 8.624409 7.723952 5.746919 44 H 7.236589 2.096538 2.144005 12.309913 4.891406 45 H 4.094357 8.308910 9.962338 5.620154 7.047018 46 H 2.437111 6.043004 8.196252 5.637911 4.827681 47 H 5.827904 9.779838 11.618896 3.482954 8.843843 48 H 4.827374 7.962481 10.164628 3.483763 7.219921 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055441 0.000000 15 C 1.500062 2.874825 3.847592 2.481827 0.000000 16 C 3.166910 3.064927 1.389944 3.842448 4.483202 17 C 3.537177 3.649801 1.392184 3.572273 4.870705 18 C 3.659718 4.396500 5.859852 4.258654 2.213768 19 C 4.437191 4.369026 2.443129 4.853595 5.815359 20 C 4.711233 4.804662 2.431639 4.632971 6.125348 21 C 4.792990 2.523421 3.431667 5.994508 5.375210 22 C 3.902107 4.471717 6.136360 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158051 6.496367 24 C 4.918916 5.538010 6.991660 5.288689 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156188 26 C 6.147542 6.640043 8.275342 6.579067 4.716045 27 C 5.191283 5.842359 7.011928 5.292844 4.107538 28 C 7.333629 7.783366 9.376158 7.637286 5.959761 29 C 6.549450 7.112658 8.277436 6.556571 5.489252 30 C 7.510474 7.994334 9.381572 7.631576 6.287115 31 C 8.882120 9.323301 10.679014 8.929415 7.695623 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623850 34 H 2.715526 1.085537 2.893331 4.193910 3.012342 35 H 2.152612 4.158871 3.519319 1.086965 2.718531 36 H 2.163852 4.222286 2.680273 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754480 3.735701 39 H 3.715922 3.897554 2.124791 3.557362 4.884529 40 H 5.154609 5.039804 3.415750 5.645345 6.465168 41 H 5.586179 5.717899 3.413973 5.322753 6.973968 42 H 4.943881 2.859311 3.756715 6.230378 5.514554 43 H 4.933715 5.328000 7.129708 5.814389 3.485412 44 H 6.436313 4.443282 4.780870 7.211968 7.010663 45 H 6.334654 6.776571 8.535232 6.906715 4.843739 46 H 4.536224 5.281636 6.177597 4.507722 3.699363 47 H 8.271504 8.665013 10.352883 8.619789 6.853694 48 H 7.009065 7.573980 8.532562 6.864845 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742952 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408850 4.183414 6.832156 4.136898 4.805328 22 C 6.630129 7.218194 1.368531 7.983877 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713652 1.466523 9.229003 9.082055 25 C 4.524881 4.138696 7.343673 5.119424 4.769649 26 C 9.089174 9.062411 2.503048 10.450076 10.429768 27 C 8.086104 7.495298 2.473958 9.374131 8.860165 28 C 10.280428 10.050632 3.768628 11.631383 11.428052 29 C 9.401591 8.657420 3.750136 10.671035 10.009300 30 C 10.425307 9.874101 4.258833 11.736604 11.242211 31 C 11.767859 11.088283 5.685661 13.063119 12.444261 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117596 4.453682 3.625834 5.440116 5.704315 34 H 2.948120 4.201325 4.645732 4.234730 5.203377 35 H 4.561436 3.783872 4.042502 5.577374 4.943092 36 H 3.386645 2.934393 5.317677 4.161641 3.785821 37 H 4.563287 4.567144 4.301579 5.516602 5.516059 38 H 3.950529 2.846105 4.892418 4.996617 4.154606 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350073 4.695247 7.061109 4.014607 5.210207 43 H 7.542362 8.249844 2.210084 8.887720 9.511549 44 H 5.392705 4.652203 8.082068 5.858642 5.164940 45 H 9.207289 9.450290 2.733279 10.574879 10.795510 46 H 7.330150 6.545275 2.659116 8.569903 7.894944 47 H 11.206140 11.074273 4.641329 12.567700 12.451899 48 H 9.742672 8.743356 4.614766 10.953858 10.057249 21 22 23 24 25 21 C 0.000000 22 C 6.791830 0.000000 23 C 4.761736 8.799859 0.000000 24 C 7.889493 2.532270 9.736542 0.000000 25 C 2.086654 7.655501 5.204226 8.115829 0.000000 26 C 8.910405 3.019371 11.032936 1.398951 9.209963 27 C 8.126313 3.764535 9.687902 1.398626 8.015523 28 C 9.991196 4.398997 12.128452 2.417414 10.087816 29 C 9.296292 4.943704 10.913612 2.418031 9.005947 30 C 10.170403 5.203059 12.078948 2.792512 9.998626 31 C 11.424579 6.606479 13.343515 4.219360 11.110385 32 H 4.767754 4.222081 4.827320 5.677456 5.908664 33 H 3.239184 3.779412 6.088763 4.654224 3.879717 34 H 2.642705 4.402542 5.188256 5.930542 4.126456 35 H 6.314932 4.844167 5.705708 4.822756 6.493044 36 H 5.973259 5.788579 4.299595 6.342470 6.424441 37 H 6.864156 4.693262 5.910821 5.330221 7.510002 38 H 3.744635 5.589157 5.043350 5.593859 3.222448 39 H 4.669777 7.182501 3.363347 7.317112 4.217489 40 H 4.587830 8.500837 2.156269 9.957265 5.816604 41 H 5.637128 9.353546 2.136792 9.739881 5.278688 42 H 1.077124 6.819299 4.894626 8.231666 3.143079 43 H 7.507748 1.076271 9.767082 2.938355 8.439184 44 H 3.127449 8.503144 5.729771 8.726130 1.077030 45 H 9.004939 2.721325 11.277807 2.156389 9.523155 46 H 7.544345 4.025679 8.785941 2.139168 7.330884 47 H 10.825687 5.057551 13.115254 3.397044 10.980209 48 H 9.665445 5.881909 11.063449 3.397907 9.161436 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799318 6.116872 8.060038 7.491156 8.366736 33 H 5.700659 4.999878 6.807981 6.231141 7.041184 34 H 6.923185 6.443551 8.159176 7.755402 8.531014 35 H 6.172975 4.573592 7.098145 5.754558 6.922989 36 H 7.650993 6.267263 8.691258 7.496004 8.627388 37 H 6.514751 5.462685 7.588478 6.702692 7.674113 38 H 6.891039 5.291635 7.754810 6.369212 7.531039 39 H 8.694443 6.920986 9.574788 7.991000 9.265940 40 H 11.121547 10.208027 12.351319 11.532258 12.544069 41 H 11.112947 9.385158 12.036482 10.454531 11.740961 42 H 9.187421 8.623267 10.347390 9.848544 10.652740 43 H 2.910394 4.307469 4.243379 5.305605 5.282746 44 H 9.823118 8.485944 10.599437 9.368252 10.394092 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358929 3.320353 0.000000 34 H 9.900597 2.562849 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684680 0.000000 36 H 9.896345 2.503583 4.718169 4.514450 1.770872 37 H 8.971595 2.478919 4.893473 4.822192 1.768347 38 H 8.703066 4.021760 2.542108 3.481320 3.451790 39 H 10.411943 4.275011 4.487698 4.651915 3.447659 40 H 13.897056 4.515764 6.118434 4.701824 6.461011 41 H 12.878506 5.762687 6.552192 6.205033 5.489090 42 H 11.953074 4.685816 3.631671 2.541023 6.706781 43 H 6.615913 5.155741 4.595136 5.162640 5.902279 44 H 11.418290 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835342 5.862735 6.895471 6.658346 46 H 4.585395 5.543558 4.556113 5.982363 3.686117 47 H 2.667186 8.938094 7.672340 8.974615 8.124969 48 H 2.667297 8.013399 6.747055 8.315328 5.951560 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932977 4.791238 0.000000 39 H 3.055453 4.604980 2.384968 0.000000 40 H 4.984584 6.186031 5.968010 4.938623 0.000000 41 H 4.434151 6.199486 4.709912 2.494029 4.285751 42 H 6.207933 6.989140 4.556790 5.337895 4.230145 43 H 6.830527 5.666499 6.564189 8.234043 9.338793 44 H 7.101545 8.264567 3.739659 4.574159 6.584462 45 H 7.986018 6.764741 7.383885 9.193933 11.159226 46 H 5.410220 4.809944 4.430633 5.916725 9.453769 47 H 9.686130 8.518144 8.764742 10.624363 13.251013 48 H 7.716455 7.080926 6.490700 7.973196 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128149 0.000000 43 H 10.392406 7.465819 0.000000 44 H 5.474068 4.155702 9.290452 0.000000 45 H 11.551902 9.162389 2.247654 10.213594 0.000000 46 H 8.373080 8.100943 4.775008 7.773878 4.281633 47 H 13.082138 11.136981 4.691915 11.499506 2.448972 48 H 10.396517 10.303230 6.323595 9.415066 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652619763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254424962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003360 -0.000002030 2 9 0.000000438 -0.000003476 -0.000000884 3 9 0.000000099 -0.000000144 -0.000000648 4 8 -0.000000221 0.000001419 0.000000625 5 7 -0.000000809 -0.000001824 0.000003003 6 7 0.000000238 0.000000128 -0.000001477 7 7 -0.000000622 0.000000027 0.000004405 8 7 -0.000000864 -0.000002032 0.000005488 9 7 -0.000000397 0.000005062 0.000000502 10 6 -0.000000133 -0.000000276 0.000000069 11 6 0.000000533 -0.000000803 -0.000001939 12 6 -0.000000223 -0.000001860 0.000001331 13 6 0.000000037 -0.000000330 -0.000000131 14 6 0.000000651 0.000001085 -0.000003112 15 6 0.000000358 -0.000000951 -0.000001747 16 6 0.000000356 -0.000001787 -0.000000767 17 6 -0.000000062 0.000001358 0.000000180 18 6 0.000000458 -0.000000695 -0.000001236 19 6 0.000000262 -0.000001863 -0.000000747 20 6 -0.000000012 0.000001457 -0.000000077 21 6 -0.000000664 -0.000003180 0.000003475 22 6 0.000000437 -0.000002363 -0.000001630 23 6 0.000000127 -0.000000218 -0.000000339 24 6 0.000000181 0.000000566 -0.000000976 25 6 -0.000001488 -0.000000983 0.000004767 26 6 0.000000273 -0.000000067 -0.000000980 27 6 -0.000000008 0.000002463 -0.000000524 28 6 0.000000112 0.000001056 -0.000000704 29 6 -0.000000096 0.000003661 -0.000000158 30 6 -0.000000132 0.000002895 -0.000000169 31 6 -0.000000351 0.000004149 0.000000181 32 1 0.000000688 -0.000001852 -0.000002458 33 1 -0.000000284 -0.000001679 0.000001654 34 1 0.000000014 -0.000003193 0.000000774 35 1 0.000000477 0.000002229 -0.000002641 36 1 0.000000685 0.000001320 -0.000003264 37 1 0.000001010 0.000000719 -0.000004506 38 1 -0.000000516 0.000001431 0.000001894 39 1 -0.000000262 0.000002597 0.000000430 40 1 0.000000440 -0.000003100 -0.000001093 41 1 -0.000000214 0.000002701 0.000000158 42 1 -0.000000452 -0.000004314 0.000003038 43 1 0.000000570 -0.000003417 -0.000001695 44 1 -0.000001489 0.000000440 0.000006277 45 1 0.000000398 -0.000001548 -0.000001335 46 1 -0.000000080 0.000002992 -0.000000503 47 1 0.000000108 0.000000503 -0.000000676 48 1 -0.000000339 0.000005062 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001870 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 0.000000054 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= -3.00D-11 DEPred=-1.47D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.01D-04 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 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.25028182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 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=-1.657513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568438 2.601298 2 9 0 -3.556838 -0.948642 1.732517 3 9 0 -6.924164 -0.956241 -1.508449 4 8 0 -0.782462 0.317878 -1.213054 5 7 0 -2.185526 1.986129 0.811782 6 7 0 1.563813 -1.043257 0.235928 7 7 0 -1.977174 2.728121 -0.296782 8 7 0 -3.799999 3.456466 0.806337 9 7 0 8.661261 0.770445 -1.745191 10 6 0 -1.503148 -0.183671 -0.114875 11 6 0 -0.863787 -1.545500 0.272736 12 6 0 -1.377447 0.813516 1.056473 13 6 0 -2.968398 -0.395091 -0.486709 14 6 0 -0.773880 -2.473128 -0.935638 15 6 0 0.492092 -1.363904 0.888203 16 6 0 -3.929419 -0.769896 0.444902 17 6 0 -3.407400 -0.218010 -1.795944 18 6 0 2.656648 -0.934450 1.064372 19 6 0 -5.260751 -0.965013 0.137137 20 6 0 -4.734529 -0.403542 -2.158108 21 6 0 -3.281074 2.423666 1.445418 22 6 0 2.397083 -1.182580 2.384953 23 6 0 -5.637959 -0.774187 -1.180007 24 6 0 3.953445 -0.572926 0.482730 25 6 0 -2.970389 3.596939 -0.251941 26 6 0 5.120802 -0.537372 1.252844 27 6 0 4.031244 -0.254676 -0.876982 28 6 0 6.331905 -0.191525 0.686077 29 6 0 5.237744 0.091831 -1.455193 30 6 0 6.396819 0.125685 -0.674847 31 6 0 7.646053 0.481572 -1.265318 32 1 0 -1.518433 -1.986325 1.025279 33 1 0 -0.334423 1.113628 1.139839 34 1 0 -1.701179 0.378215 1.996740 35 1 0 -0.098825 -2.050035 -1.675088 36 1 0 -1.754760 -2.608253 -1.388282 37 1 0 -0.394635 -3.447270 -0.632359 38 1 0 -1.022496 1.255030 -1.303286 39 1 0 -2.679148 0.066393 -2.540511 40 1 0 -5.972091 -1.251227 0.896115 41 1 0 -5.068062 -0.265296 -3.175534 42 1 0 -3.649202 1.970906 2.350783 43 1 0 3.071654 -1.160817 3.223307 44 1 0 -3.091774 4.355840 -1.006480 45 1 0 5.088266 -0.786875 2.303834 46 1 0 3.129404 -0.282554 -1.469879 47 1 0 7.228764 -0.167775 1.287738 48 1 0 5.289351 0.337031 -2.506100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521001 4.240003 6.279423 0.000000 5 N 4.941972 3.367660 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075263 4.854516 7 N 5.853842 4.486867 6.286125 2.841858 1.350139 8 N 7.008933 4.507984 5.881380 4.799396 2.183677 9 N 9.329282 12.819191 15.682569 9.469524 11.210209 10 C 3.787828 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809195 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145837 6.360429 2.804773 4.993115 15 C 1.743646 4.156819 7.804549 2.977945 4.289312 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249322 9.920274 4.310739 5.660409 19 C 6.519258 2.334272 2.339866 4.850144 4.315252 20 C 7.350512 4.101348 2.349901 4.127035 4.585651 21 C 5.786120 3.395723 5.781107 4.212466 1.339089 22 C 1.710648 5.994128 10.104229 5.030559 5.789290 23 C 7.460995 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622826 11.064994 5.108623 6.659129 25 C 6.973048 4.994427 6.159756 4.057462 2.083801 26 C 4.693866 8.700613 12.364522 6.454505 7.742417 27 C 4.962488 8.054195 10.995996 4.859272 6.820657 28 C 6.064791 9.972738 13.458236 7.381084 8.792303 29 C 6.276922 9.412160 12.207101 6.029312 7.989523 30 C 6.749112 10.296838 13.390820 7.201991 8.906624 31 C 8.172087 11.684917 14.643007 8.430266 10.160609 32 H 2.789244 2.394173 6.058282 3.295624 4.033731 33 H 3.239395 3.871458 7.397464 2.523898 2.072549 34 H 3.183849 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978222 6.914435 2.507558 5.179716 36 H 4.821294 3.967515 5.428289 3.088416 5.112160 37 H 3.909533 4.672826 7.043260 3.829354 5.900394 38 H 5.132296 4.527158 6.305672 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937039 2.573825 2.602958 5.817469 4.982536 41 H 8.298027 5.180707 2.588763 4.749504 5.410787 42 H 5.647602 2.985723 5.846985 4.863294 2.123937 43 H 2.442975 6.797380 11.061092 6.059872 6.584577 44 H 7.926605 5.987981 6.569428 4.656257 3.121360 45 H 4.423411 8.665472 12.603994 6.932130 7.926148 46 H 4.890313 7.443443 10.076189 3.966002 6.213000 47 H 6.762499 10.822975 14.448035 8.406519 9.669265 48 H 7.097245 9.893124 12.322249 6.207999 8.342760 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024483 2.251677 0.000000 9 N 7.588683 10.913601 13.000308 0.000000 10 C 3.204403 2.955727 4.401676 10.338447 0.000000 11 C 2.479284 4.452843 5.824580 10.008106 1.553577 12 C 3.573781 2.420059 3.593955 10.422420 1.543450 13 C 4.635003 3.282233 4.147050 11.755476 1.526406 14 C 2.980253 5.376713 6.881276 10.009897 2.539114 15 C 1.294938 4.924036 6.454821 8.844520 2.525885 16 C 5.503999 4.074001 4.243763 12.872234 2.558086 17 C 5.433461 3.601766 4.519710 12.109178 2.540345 18 C 1.375662 6.061309 7.812491 6.845122 4.388416 19 C 6.825728 4.960786 4.704371 14.155472 3.846243 20 C 6.768291 4.568901 4.955900 13.453474 3.829487 21 C 6.079091 2.197296 1.320752 12.471267 3.520474 22 C 2.309125 6.451310 7.900418 7.753214 4.739067 23 C 7.344576 5.142722 5.022160 14.393506 4.310438 24 C 2.447950 6.832041 8.743947 5.378830 5.503004 25 C 6.506029 1.320352 1.352013 12.062924 4.057658 26 C 3.733927 7.965303 9.784212 4.820108 6.772922 27 C 2.819334 6.733112 8.828052 4.820966 5.587069 28 C 4.864440 8.861779 10.769298 3.501764 7.875889 29 C 4.200724 7.768332 9.905356 3.502154 6.878370 30 C 5.055085 8.777207 10.828809 2.586319 7.925828 31 C 6.447672 9.929327 12.006409 1.159471 9.245212 32 H 3.318538 4.917752 5.905714 10.904194 2.133013 33 H 3.012061 2.714609 4.196467 9.453227 2.150165 34 H 3.972558 3.295220 3.911232 11.024339 2.194048 35 H 2.725793 5.315891 7.083623 9.203213 2.808861 36 H 4.012505 5.451396 6.766105 10.956116 2.750177 37 H 3.220049 6.383768 7.831214 10.051705 3.485350 38 H 3.786859 2.023476 4.124482 9.705940 1.926969 39 H 5.190632 3.551321 4.893904 11.390044 2.707253 40 H 7.567625 5.763469 5.185405 15.006621 4.704597 41 H 7.498337 5.177001 5.595962 13.842433 4.699245 42 H 6.382266 3.221592 2.148243 13.029413 3.914999 43 H 3.348409 7.280489 8.624422 7.723953 5.746919 44 H 7.236595 2.096538 2.144005 12.309939 4.891406 45 H 4.094354 8.308961 9.962414 5.620154 7.047038 46 H 2.437113 6.042968 8.196222 5.637911 4.827665 47 H 5.827902 9.779888 11.618971 3.482953 8.843860 48 H 4.827374 7.962461 10.164615 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842437 4.483204 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396518 5.859854 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853583 5.815360 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792988 2.523421 3.431657 5.994501 5.375217 22 C 3.902108 4.471726 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918915 5.538033 6.991662 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147540 6.640083 8.275352 6.579049 4.716045 27 C 5.191282 5.842365 7.011919 5.292843 4.107537 28 C 7.333627 7.783406 9.376166 7.637268 5.959760 29 C 6.549448 7.112668 8.277428 6.556568 5.489252 30 C 7.510471 7.994360 9.381572 7.631564 6.287114 31 C 8.882117 9.323329 10.679013 8.929402 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884526 40 H 5.154606 5.039805 3.415750 5.645331 6.465170 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756701 6.230367 5.514563 43 H 4.933716 5.328007 7.129711 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010662 45 H 6.334652 6.776622 8.535248 6.906692 4.843737 46 H 4.536223 5.281622 6.177578 4.507733 3.699362 47 H 8.271502 8.665061 10.352895 8.619766 6.853693 48 H 7.009063 7.573980 8.532547 6.864847 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183400 6.832180 4.136890 4.805313 22 C 6.630138 7.218193 1.368531 7.983885 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713647 1.466523 9.229007 9.082049 25 C 4.524885 4.138690 7.343685 5.119428 4.769645 26 C 9.089189 9.062413 2.503048 10.450088 10.429768 27 C 8.086099 7.495283 2.473957 9.374123 8.860148 28 C 10.280440 10.050631 3.768628 11.631392 11.428049 29 C 9.401586 8.657403 3.750136 10.671028 10.009282 30 C 10.425311 9.874092 4.258832 11.736604 11.242200 31 C 11.767862 11.088273 5.685661 13.063119 12.444248 32 H 2.762135 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453681 3.625855 5.440117 5.704314 34 H 2.948121 4.201324 4.645757 4.234730 5.203376 35 H 4.561422 3.783859 4.042499 5.577357 4.943076 36 H 3.386630 2.934394 5.317673 4.161624 3.785817 37 H 4.563280 4.567144 4.301567 5.516594 5.516056 38 H 3.950531 2.846107 4.892416 4.996620 4.154609 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859063 8.636191 1.078875 3.402707 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695228 7.061139 4.014591 5.210186 43 H 7.542372 8.249843 2.210084 8.887731 9.511551 44 H 5.392711 4.652201 8.082076 5.858651 5.164940 45 H 9.207311 9.450298 2.733279 10.574898 10.795517 46 H 7.330135 6.545250 2.659115 8.569886 7.894919 47 H 11.206158 11.074277 4.641329 12.567715 12.451901 48 H 9.742661 8.743333 4.614766 10.953843 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761725 8.799864 0.000000 24 C 7.889524 2.532270 9.736540 0.000000 25 C 2.086654 7.655505 5.204227 8.115848 0.000000 26 C 8.910464 3.019373 11.032941 1.398951 9.210009 27 C 8.126319 3.764533 9.687889 1.398626 8.015514 28 C 9.991256 4.398999 12.128454 2.417414 10.087864 29 C 9.296304 4.943703 10.913598 2.418031 9.005945 30 C 10.170440 5.203059 12.078942 2.792512 9.998651 31 C 11.424619 6.606479 13.343507 4.219360 11.110413 32 H 4.767750 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779418 6.088762 4.654253 3.879717 34 H 2.642706 4.402560 5.188255 5.930570 4.126456 35 H 6.314924 4.844168 5.705690 4.822750 6.493037 36 H 5.973248 5.788578 4.299582 6.342463 6.424440 37 H 6.864151 4.693258 5.910815 5.330203 7.510000 38 H 3.744630 5.589148 5.043353 5.593860 3.222444 39 H 4.669762 7.182496 3.363348 7.317103 4.217478 40 H 4.587825 8.500848 2.156269 9.957271 5.816611 41 H 5.637112 9.353545 2.136792 9.739872 5.278681 42 H 1.077124 6.819325 4.894606 8.231703 3.143079 43 H 7.507767 1.076271 9.767088 2.938355 8.439186 44 H 3.127449 8.503144 5.729777 8.726144 1.077030 45 H 9.005016 2.721329 11.277819 2.156389 9.523220 46 H 7.544323 4.025676 8.785920 2.139168 7.330846 47 H 10.825763 5.057554 13.115261 3.397043 10.980273 48 H 9.665440 5.881907 11.063428 3.397907 9.161415 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700706 4.999887 6.808028 6.231156 7.041217 34 H 6.923230 6.443563 8.159220 7.755418 8.531045 35 H 6.172960 4.573593 7.098129 5.754556 6.922978 36 H 7.650977 6.267264 8.691242 7.496002 8.627378 37 H 6.514717 5.462682 7.588444 6.702685 7.674090 38 H 6.891054 5.291620 7.754825 6.369201 7.531042 39 H 8.694441 6.920966 9.574783 7.990979 9.265927 40 H 11.121562 10.208022 12.351332 11.532253 12.544073 41 H 11.112943 9.385138 12.036474 10.454508 11.740945 42 H 9.187486 8.623279 10.347456 9.848563 10.652784 43 H 2.910398 4.307467 4.243383 5.305604 5.282747 44 H 9.823160 8.485930 10.599481 9.368244 10.394113 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358964 3.320348 0.000000 34 H 9.900629 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684683 0.000000 36 H 9.896334 2.503582 4.718173 4.514447 1.770872 37 H 8.971571 2.478920 4.893475 4.822194 1.768347 38 H 8.703070 4.021760 2.542106 3.481320 3.451791 39 H 10.411929 4.275017 4.487696 4.651914 3.447650 40 H 13.897059 4.515764 6.118435 4.701824 6.460994 41 H 12.878487 5.762693 6.552191 6.205032 5.489075 42 H 11.953120 4.685809 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595138 5.162656 5.902281 44 H 11.418313 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835339 5.862794 6.895528 6.658326 46 H 4.585395 5.543558 4.556100 5.982357 3.686131 47 H 2.667186 8.938091 7.672396 8.974668 8.124949 48 H 2.667297 8.013398 6.747060 8.315334 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055464 4.604983 2.384969 0.000000 40 H 4.984563 6.186021 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207915 6.989132 4.556784 5.337877 4.230132 43 H 6.830527 5.666497 6.564178 8.234037 9.338807 44 H 7.101547 8.264565 3.739655 4.574152 6.584474 45 H 7.985997 6.764698 7.383909 9.193936 11.159247 46 H 5.410231 4.809960 4.430598 5.916697 9.453755 47 H 9.686110 8.518102 8.764764 10.624361 13.251031 48 H 7.716458 7.080928 6.490678 7.973168 11.870877 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392406 7.465848 0.000000 44 H 5.474066 4.155701 9.290449 0.000000 45 H 11.551905 9.162473 2.247663 10.213655 0.000000 46 H 8.373052 8.100928 4.775005 7.773834 4.281633 47 H 13.082134 11.137063 4.691921 11.499567 2.448972 48 H 10.396487 10.303232 6.323593 9.415038 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648799070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250604224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3307 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3335 2782. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003193 -0.000002108 2 9 0.000000356 -0.000003466 -0.000000894 3 9 0.000000169 -0.000000146 -0.000000593 4 8 -0.000000229 0.000001409 0.000000646 5 7 -0.000000397 -0.000001666 0.000002994 6 7 0.000000360 0.000000192 -0.000001350 7 7 -0.000001323 -0.000000621 0.000003509 8 7 -0.000001450 -0.000002689 0.000004697 9 7 -0.000000429 0.000005108 0.000000489 10 6 0.000000107 -0.000000365 -0.000000062 11 6 0.000000442 -0.000000497 -0.000001844 12 6 -0.000000185 -0.000001866 0.000001361 13 6 0.000000035 -0.000000236 -0.000000204 14 6 0.000000695 0.000000955 -0.000003194 15 6 0.000000563 -0.000001191 -0.000001736 16 6 0.000000199 -0.000001894 -0.000000427 17 6 -0.000000117 0.000001351 0.000000085 18 6 0.000000261 -0.000000504 -0.000001414 19 6 0.000000317 -0.000001839 -0.000000736 20 6 -0.000000129 0.000001408 -0.000000019 21 6 -0.000000571 -0.000002835 0.000003944 22 6 0.000000618 -0.000002627 -0.000001661 23 6 0.000000123 -0.000000137 -0.000000603 24 6 0.000000218 0.000000624 -0.000000934 25 6 -0.000000618 -0.000000059 0.000005794 26 6 0.000000202 -0.000000118 -0.000001012 27 6 -0.000000031 0.000002449 -0.000000536 28 6 0.000000046 0.000001058 -0.000000556 29 6 -0.000000224 0.000003581 -0.000000152 30 6 -0.000000125 0.000002947 -0.000000244 31 6 -0.000000227 0.000004098 0.000000187 32 1 0.000000665 -0.000001887 -0.000002418 33 1 -0.000000313 -0.000001630 0.000001681 34 1 0.000000013 -0.000003301 0.000000793 35 1 0.000000484 0.000002239 -0.000002630 36 1 0.000000682 0.000001329 -0.000003255 37 1 0.000001001 0.000000736 -0.000004508 38 1 -0.000000530 0.000001439 0.000001928 39 1 -0.000000253 0.000002590 0.000000444 40 1 0.000000421 -0.000003103 -0.000001081 41 1 -0.000000189 0.000002704 0.000000198 42 1 -0.000000489 -0.000004355 0.000003141 43 1 0.000000609 -0.000003393 -0.000001676 44 1 -0.000001494 0.000000344 0.000006279 45 1 0.000000401 -0.000001508 -0.000001345 46 1 -0.000000049 0.000002963 -0.000000489 47 1 0.000000147 0.000000543 -0.000000657 48 1 -0.000000333 0.000005061 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001871 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 0.000000056 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 6.73D-11 DEPred=-1.66D-11 R=-4.06D+00 Trust test=-4.06D+00 RLast= 9.90D-05 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 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.50148447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000018 0.000004 NO Predicted change in Energy=-1.416870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568460 2.601288 2 9 0 -3.556833 -0.948635 1.732520 3 9 0 -6.924174 -0.956225 -1.508430 4 8 0 -0.782465 0.317869 -1.213066 5 7 0 -2.185512 1.986125 0.811776 6 7 0 1.563811 -1.043262 0.235922 7 7 0 -1.977171 2.728111 -0.296793 8 7 0 -3.799979 3.456469 0.806344 9 7 0 8.661258 0.770471 -1.745174 10 6 0 -1.503147 -0.183677 -0.114883 11 6 0 -0.863790 -1.545508 0.272725 12 6 0 -1.377436 0.813510 1.056464 13 6 0 -2.968400 -0.395092 -0.486710 14 6 0 -0.773885 -2.473136 -0.935649 15 6 0 0.492090 -1.363916 0.888194 16 6 0 -3.929419 -0.769890 0.444907 17 6 0 -3.407407 -0.218012 -1.795944 18 6 0 2.656644 -0.934458 1.064368 19 6 0 -5.260753 -0.965001 0.137147 20 6 0 -4.734539 -0.403539 -2.158101 21 6 0 -3.281051 2.423669 1.445424 22 6 0 2.397078 -1.182599 2.384947 23 6 0 -5.637966 -0.774176 -1.179996 24 6 0 3.953441 -0.572927 0.482731 25 6 0 -2.970375 3.596940 -0.251938 26 6 0 5.120792 -0.537347 1.252853 27 6 0 4.031247 -0.254694 -0.876985 28 6 0 6.331895 -0.191493 0.686090 29 6 0 5.237747 0.091819 -1.455192 30 6 0 6.396816 0.125698 -0.674838 31 6 0 7.646050 0.481592 -1.265304 32 1 0 -1.518437 -1.986332 1.025269 33 1 0 -0.334410 1.113619 1.139823 34 1 0 -1.701164 0.378210 1.996732 35 1 0 -0.098826 -2.050045 -1.675097 36 1 0 -1.754765 -2.608255 -1.388295 37 1 0 -0.394645 -3.447279 -0.632370 38 1 0 -1.022498 1.255021 -1.303299 39 1 0 -2.679157 0.066385 -2.540515 40 1 0 -5.972092 -1.251209 0.896130 41 1 0 -5.068075 -0.265293 -3.175526 42 1 0 -3.649172 1.970913 2.350794 43 1 0 3.071649 -1.160841 3.223302 44 1 0 -3.091765 4.355840 -1.006478 45 1 0 5.088251 -0.786833 2.303846 46 1 0 3.129412 -0.282591 -1.469888 47 1 0 7.228749 -0.167724 1.287758 48 1 0 5.289359 0.337005 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521008 4.240004 6.279423 0.000000 5 N 4.941972 3.367656 6.041167 2.975165 0.000000 6 N 2.557707 5.335706 8.665808 3.075264 4.854505 7 N 5.853847 4.486860 6.286115 2.841857 1.350139 8 N 7.008930 4.507978 5.881381 4.799399 2.183677 9 N 9.329282 12.819182 15.682577 9.469524 11.210184 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544485 2.883050 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145845 6.360437 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289309 16 C 5.209061 1.352301 3.580336 3.719599 3.281985 17 C 6.196665 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249314 9.920274 4.310742 5.660396 19 C 6.519251 2.334272 2.339866 4.850144 4.315249 20 C 7.350509 4.101348 2.349901 4.127034 4.585652 21 C 5.786115 3.395720 5.781114 4.212470 1.339089 22 C 1.710648 5.994119 10.104225 5.030566 5.789284 23 C 7.460990 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622817 11.064996 5.108624 6.659111 25 C 6.973050 4.994423 6.159757 4.057466 2.083800 26 C 4.693865 8.700599 12.364520 6.454502 7.742386 27 C 4.962488 8.054193 10.996004 4.859279 6.820651 28 C 6.064790 9.972724 13.458235 7.381081 8.792272 29 C 6.276922 9.412156 12.207111 6.029318 7.989513 30 C 6.749112 10.296829 13.390825 7.201992 8.906602 31 C 8.172087 11.684908 14.643013 8.430266 10.160585 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239402 3.871458 7.397464 2.523898 2.072549 34 H 3.183843 2.296483 6.430141 3.339229 2.055263 35 H 4.385292 4.978230 6.914448 2.507558 5.179717 36 H 4.821292 3.967528 5.428299 3.088409 5.112161 37 H 3.909530 4.672833 7.043265 3.829354 5.900394 38 H 5.132303 4.527157 6.305670 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894476 40 H 6.937031 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749503 5.410788 42 H 5.647592 2.985724 5.846998 4.863298 2.123937 43 H 2.442975 6.797370 11.061086 6.059879 6.584573 44 H 7.926609 5.987976 6.569425 4.656260 3.121360 45 H 4.423410 8.665453 12.603988 6.932124 7.926109 46 H 4.890314 7.443447 10.076202 3.966016 6.213009 47 H 6.762498 10.822958 14.448032 8.406514 9.669227 48 H 7.097246 9.893124 12.322264 6.208007 8.342758 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588684 10.913584 13.000279 0.000000 10 C 3.204400 2.955724 4.401678 10.338441 0.000000 11 C 2.479284 4.452841 5.824580 10.008107 1.553577 12 C 3.573769 2.420059 3.593955 10.422399 1.543450 13 C 4.635003 3.282226 4.147052 11.755475 1.526407 14 C 2.980258 5.376710 6.881280 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844521 2.525885 16 C 5.503997 4.073992 4.243761 12.872230 2.558087 17 C 5.433463 3.601760 4.519716 12.109185 2.540344 18 C 1.375662 6.061304 7.812477 6.845122 4.388413 19 C 6.825727 4.960776 4.704369 14.155472 3.846244 20 C 6.768294 4.568893 4.955906 13.453482 3.829488 21 C 6.079079 2.197296 1.320752 12.471236 3.520477 22 C 2.309125 6.451313 7.900409 7.753214 4.739066 23 C 7.344577 5.142712 5.022161 14.393511 4.310439 24 C 2.447950 6.832032 8.743928 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062900 4.057661 26 C 3.733928 7.965281 9.784176 4.820109 6.772913 27 C 2.819334 6.733114 8.828048 4.820966 5.587070 28 C 4.864441 8.861756 10.769260 3.501764 7.875881 29 C 4.200724 7.768331 9.905348 3.502154 6.878370 30 C 5.055085 8.777193 10.828784 2.586319 7.925823 31 C 6.447673 9.929312 12.006382 1.159471 9.245207 32 H 3.318539 4.917750 5.905714 10.904196 2.133013 33 H 3.012045 2.714611 4.196466 9.453201 2.150165 34 H 3.972542 3.295220 3.911231 11.024314 2.194048 35 H 2.725796 5.315889 7.083628 9.203222 2.808863 36 H 4.012508 5.451390 6.766109 10.956125 2.750176 37 H 3.220059 6.383765 7.831216 10.051722 3.485350 38 H 3.786859 2.023475 4.124485 9.705934 1.926969 39 H 5.190635 3.551318 4.893913 11.390053 2.707253 40 H 7.567625 5.763458 5.185400 15.006618 4.704598 41 H 7.498341 5.176994 5.595970 13.842445 4.699245 42 H 6.382251 3.221592 2.148243 13.029378 3.915003 43 H 3.348409 7.280495 8.624414 7.723952 5.746920 44 H 7.236591 2.096538 2.144005 12.309918 4.891407 45 H 4.094356 8.308932 9.962368 5.620154 7.047026 46 H 2.437112 6.042984 8.196235 5.637911 4.827672 47 H 5.827903 9.779858 11.618924 3.482954 8.843849 48 H 4.827374 7.962468 10.164617 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842445 4.483203 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396505 5.859853 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711232 4.804662 2.431639 4.632969 6.125348 21 C 4.792989 2.523421 3.431663 5.994505 5.375212 22 C 3.902107 4.471720 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158048 6.496367 24 C 4.918915 5.538016 6.991660 5.288686 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156189 26 C 6.147541 6.640057 8.275345 6.579060 4.716045 27 C 5.191283 5.842357 7.011924 5.292846 4.107538 28 C 7.333628 7.783379 9.376161 7.637279 5.959761 29 C 6.549450 7.112657 8.277432 6.556572 5.489252 30 C 7.510473 7.994341 9.381571 7.631573 6.287115 31 C 8.882119 9.323308 10.679013 8.929411 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623852 34 H 2.715526 1.085537 2.893332 4.193910 3.012345 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154609 5.039805 3.415750 5.645341 6.465169 41 H 5.586179 5.717899 3.413973 5.322752 6.973967 42 H 4.943879 2.859311 3.756709 6.230373 5.514556 43 H 4.933716 5.328002 7.129709 5.814389 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010664 45 H 6.334653 6.776590 8.535238 6.906706 4.843738 46 H 4.536223 5.281625 6.177588 4.507729 3.699362 47 H 8.271504 8.665030 10.352888 8.619781 6.853693 48 H 7.009064 7.573974 8.532555 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408847 4.183409 6.832163 4.136894 4.805323 22 C 6.630132 7.218194 1.368531 7.983880 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713650 1.466523 9.229004 9.082053 25 C 4.524883 4.138697 7.343676 5.119426 4.769650 26 C 9.089179 9.062413 2.503048 10.450080 10.429769 27 C 8.086101 7.495292 2.473957 9.374127 8.860159 28 C 10.280432 10.050632 3.768628 11.631386 11.428051 29 C 9.401588 8.657413 3.750136 10.671032 10.009293 30 C 10.425308 9.874098 4.258832 11.736603 11.242207 31 C 11.767859 11.088279 5.685661 13.063118 12.444257 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117597 4.453681 3.625840 5.440117 5.704315 34 H 2.948121 4.201325 4.645738 4.234731 5.203378 35 H 4.561431 3.783868 4.042501 5.577369 4.943087 36 H 3.386641 2.934394 5.317676 4.161636 3.785820 37 H 4.563285 4.567144 4.301576 5.516600 5.516058 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350066 4.695240 7.061118 4.014600 5.210200 43 H 7.542366 8.249844 2.210084 8.887723 9.511550 44 H 5.392707 4.652205 8.082070 5.858646 5.164942 45 H 9.207297 9.450293 2.733279 10.574886 10.795513 46 H 7.330143 6.545264 2.659115 8.569896 7.894934 47 H 11.206147 11.074275 4.641329 12.567706 12.451901 48 H 9.742666 8.743347 4.614766 10.953851 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791835 0.000000 23 C 4.761732 8.799861 0.000000 24 C 7.889502 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204228 8.115834 0.000000 26 C 8.910425 3.019372 11.032938 1.398951 9.209979 27 C 8.126310 3.764534 9.687897 1.398626 8.015515 28 C 9.991216 4.398998 12.128453 2.417414 10.087832 29 C 9.296291 4.943703 10.913607 2.418031 9.005940 30 C 10.170413 5.203059 12.078946 2.792512 9.998631 31 C 11.424590 6.606479 13.343512 4.219360 11.110391 32 H 4.767751 4.222081 4.827321 5.677456 5.908664 33 H 3.239185 3.779415 6.088763 4.654232 3.879716 34 H 2.642705 4.402547 5.188256 5.930549 4.126456 35 H 6.314929 4.844167 5.705702 4.822755 6.493043 36 H 5.973255 5.788579 4.299591 6.342468 6.424443 37 H 6.864154 4.693261 5.910820 5.330216 7.510003 38 H 3.744634 5.589155 5.043351 5.593859 3.222448 39 H 4.669772 7.182499 3.363347 7.317109 4.217488 40 H 4.587827 8.500840 2.156269 9.957267 5.816607 41 H 5.637123 9.353546 2.136792 9.739878 5.278689 42 H 1.077124 6.819307 4.894619 8.231677 3.143079 43 H 7.507754 1.076271 9.767084 2.938355 8.439184 44 H 3.127449 8.503144 5.729774 8.726133 1.077030 45 H 9.004967 2.721327 11.277812 2.156389 9.523180 46 H 7.544330 4.025677 8.785932 2.139168 7.330863 47 H 10.825714 5.057553 13.115257 3.397044 10.980232 48 H 9.665436 5.881908 11.063440 3.397907 9.161421 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491156 8.366735 33 H 5.700675 4.999876 6.807997 6.231141 7.041192 34 H 6.923199 6.443551 8.159189 7.755403 8.531021 35 H 6.172970 4.573595 7.098140 5.754559 6.922986 36 H 7.650987 6.267265 8.691253 7.496005 8.627386 37 H 6.514738 5.462687 7.588466 6.702693 7.674106 38 H 6.891046 5.291627 7.754816 6.369205 7.531039 39 H 8.694443 6.920978 9.574787 7.990991 9.265935 40 H 11.121552 10.208024 12.351324 11.532256 12.544070 41 H 11.112946 9.385151 12.036480 10.454523 11.740956 42 H 9.187443 8.623266 10.347412 9.848546 10.652752 43 H 2.910395 4.307468 4.243381 5.305604 5.282746 44 H 9.823133 8.485934 10.599452 9.368244 10.394097 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358938 3.320352 0.000000 34 H 9.900604 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718170 4.514449 1.770872 37 H 8.971589 2.478919 4.893474 4.822192 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411938 4.275012 4.487697 4.651915 3.447656 40 H 13.897056 4.515764 6.118435 4.701825 6.461006 41 H 12.878500 5.762689 6.552192 6.205033 5.489085 42 H 11.953087 4.685812 3.631673 2.541023 6.706777 43 H 6.615913 5.155742 4.595138 5.162644 5.902280 44 H 11.418295 6.842989 4.766719 5.174416 7.102119 45 H 4.570566 6.835341 5.862758 6.895491 6.658338 46 H 4.585395 5.543558 4.556101 5.982355 3.686126 47 H 2.667186 8.938093 7.672360 8.974633 8.124962 48 H 2.667297 8.013399 6.747050 8.315324 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055456 4.604981 2.384969 0.000000 40 H 4.984578 6.186028 5.968011 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207926 6.989136 4.556788 5.337889 4.230139 43 H 6.830527 5.666498 6.564186 8.234041 9.338798 44 H 7.101547 8.264568 3.739659 4.574159 6.584466 45 H 7.986009 6.764724 7.383896 9.193935 11.159234 46 H 5.410227 4.809955 4.430615 5.916713 9.453762 47 H 9.686123 8.518129 8.764751 10.624363 13.251019 48 H 7.716458 7.080931 6.490687 7.973184 11.870884 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392406 7.465828 0.000000 44 H 5.474070 4.155702 9.290451 0.000000 45 H 11.551904 9.162419 2.247657 10.213618 0.000000 46 H 8.373069 8.100931 4.775007 7.773855 4.281633 47 H 13.082137 11.137010 4.691918 11.499529 2.448972 48 H 10.396506 10.303224 6.323594 9.415049 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652402464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254207626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1231. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003426 -0.000002042 2 9 0.000000440 -0.000003472 -0.000000878 3 9 0.000000135 -0.000000140 -0.000000624 4 8 -0.000000215 0.000001368 0.000000633 5 7 -0.000000781 -0.000001962 0.000002956 6 7 0.000000278 0.000000144 -0.000001472 7 7 -0.000000377 0.000000390 0.000004635 8 7 -0.000000490 -0.000001698 0.000005685 9 7 -0.000000353 0.000005097 0.000000464 10 6 -0.000000029 -0.000000269 0.000000017 11 6 0.000000505 -0.000000728 -0.000001926 12 6 -0.000000215 -0.000001868 0.000001318 13 6 0.000000059 -0.000000326 -0.000000146 14 6 0.000000659 0.000001055 -0.000003145 15 6 0.000000391 -0.000000899 -0.000001713 16 6 0.000000284 -0.000001827 -0.000000675 17 6 -0.000000090 0.000001366 0.000000131 18 6 0.000000391 -0.000000746 -0.000001296 19 6 0.000000278 -0.000001852 -0.000000766 20 6 -0.000000057 0.000001438 -0.000000050 21 6 -0.000000882 -0.000003256 0.000003372 22 6 0.000000445 -0.000002314 -0.000001627 23 6 0.000000127 -0.000000214 -0.000000406 24 6 0.000000182 0.000000545 -0.000000962 25 6 -0.000001961 -0.000001382 0.000004455 26 6 0.000000321 -0.000000066 -0.000000980 27 6 0.000000016 0.000002488 -0.000000586 28 6 0.000000119 0.000001077 -0.000000799 29 6 -0.000000022 0.000003665 -0.000000090 30 6 -0.000000053 0.000002940 -0.000000230 31 6 -0.000000577 0.000004039 0.000000320 32 1 0.000000681 -0.000001866 -0.000002446 33 1 -0.000000270 -0.000001681 0.000001673 34 1 -0.000000011 -0.000003210 0.000000791 35 1 0.000000482 0.000002232 -0.000002643 36 1 0.000000682 0.000001322 -0.000003266 37 1 0.000001008 0.000000726 -0.000004504 38 1 -0.000000534 0.000001409 0.000001919 39 1 -0.000000258 0.000002605 0.000000436 40 1 0.000000438 -0.000003104 -0.000001094 41 1 -0.000000201 0.000002705 0.000000166 42 1 -0.000000452 -0.000004335 0.000003056 43 1 0.000000579 -0.000003402 -0.000001681 44 1 -0.000001463 0.000000433 0.000006304 45 1 0.000000394 -0.000001553 -0.000001321 46 1 -0.000000078 0.000002997 -0.000000497 47 1 0.000000083 0.000000490 -0.000000672 48 1 -0.000000360 0.000005064 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000001877 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 0.000000081 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= -8.64D-12 DEPred=-1.42D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 6.44D-05 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= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.83973310D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02647 -0.00000 0.00000 -0.00001 -0.00001 3.02645 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 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3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00001 0.00001 0.00370 D86 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06203 0.00000 0.00000 0.00005 0.00005 -3.06198 D90 0.07933 0.00000 0.00000 0.00005 0.00005 0.07938 D91 0.08228 0.00000 0.00000 0.00006 0.00006 0.08234 D92 -3.05954 0.00000 0.00000 0.00006 0.00006 -3.05949 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00001 0.00001 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.788801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568421 2.601308 2 9 0 -3.556843 -0.948645 1.732516 3 9 0 -6.924156 -0.956255 -1.508464 4 8 0 -0.782459 0.317884 -1.213044 5 7 0 -2.185535 1.986133 0.811783 6 7 0 1.563815 -1.043253 0.235934 7 7 0 -1.977176 2.728126 -0.296778 8 7 0 -3.800013 3.456464 0.806325 9 7 0 8.661261 0.770428 -1.745206 10 6 0 -1.503148 -0.183667 -0.114868 11 6 0 -0.863786 -1.545494 0.272746 12 6 0 -1.377455 0.813522 1.056480 13 6 0 -2.968396 -0.395091 -0.486708 14 6 0 -0.773877 -2.473125 -0.935625 15 6 0 0.492094 -1.363894 0.888212 16 6 0 -3.929420 -0.769900 0.444899 17 6 0 -3.407394 -0.218011 -1.795945 18 6 0 2.656651 -0.934444 1.064376 19 6 0 -5.260750 -0.965022 0.137128 20 6 0 -4.734521 -0.403548 -2.158114 21 6 0 -3.281091 2.423665 1.445410 22 6 0 2.397087 -1.182566 2.384959 23 6 0 -5.637953 -0.774196 -1.180017 24 6 0 3.953447 -0.572926 0.482730 25 6 0 -2.970397 3.596938 -0.251948 26 6 0 5.120812 -0.537403 1.252834 27 6 0 4.031238 -0.254648 -0.876977 28 6 0 6.331914 -0.191560 0.686063 29 6 0 5.237738 0.091855 -1.455191 30 6 0 6.396820 0.125678 -0.674855 31 6 0 7.646053 0.481559 -1.265330 32 1 0 -1.518431 -1.986318 1.025291 33 1 0 -0.334432 1.113636 1.139851 34 1 0 -1.701191 0.378221 1.996745 35 1 0 -0.098824 -2.050032 -1.675077 36 1 0 -1.754757 -2.608254 -1.388267 37 1 0 -0.394629 -3.447264 -0.632344 38 1 0 -1.022494 1.255035 -1.303278 39 1 0 -2.679139 0.066395 -2.540509 40 1 0 -5.972092 -1.251239 0.896104 41 1 0 -5.068049 -0.265302 -3.175541 42 1 0 -3.649224 1.970903 2.350773 43 1 0 3.071659 -1.160796 3.223312 44 1 0 -3.091779 4.355839 -1.006487 45 1 0 5.088282 -0.786930 2.303818 46 1 0 3.129393 -0.282502 -1.469865 47 1 0 7.228779 -0.167837 1.287717 48 1 0 5.289338 0.337077 -2.506093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431880 0.000000 3 F 8.722109 4.673629 0.000000 4 O 4.520997 4.240003 6.279423 0.000000 5 N 4.941972 3.367663 6.041169 2.975164 0.000000 6 N 2.557707 5.335714 8.665803 3.075260 4.854523 7 N 5.853839 4.486873 6.286132 2.841859 1.350139 8 N 7.008936 4.507987 5.881378 4.799394 2.183677 9 N 9.329282 12.819197 15.682561 9.469521 11.210223 10 C 3.787828 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120852 6.344131 2.384609 3.809195 12 C 3.544485 2.883052 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145831 6.360422 2.804775 4.993115 15 C 1.743646 4.156822 7.804549 2.977942 4.289314 16 C 5.209073 1.352301 3.580335 3.719599 3.281990 17 C 6.196669 3.606410 3.604895 2.741759 3.626490 18 C 2.533757 6.249329 9.920274 4.310735 5.660418 19 C 6.519264 2.334272 2.339866 4.850144 4.315254 20 C 7.350515 4.101348 2.349901 4.127035 4.585651 21 C 5.786125 3.395724 5.781103 4.212464 1.339089 22 C 1.710648 5.994137 10.104233 5.030554 5.789296 23 C 7.461000 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622833 11.064992 5.108619 6.659141 25 C 6.973048 4.994430 6.159758 4.057459 2.083801 26 C 4.693867 8.700627 12.364525 6.454508 7.742446 27 C 4.962487 8.054195 10.995986 4.859260 6.820651 28 C 6.064791 9.972751 13.458236 7.381087 8.792331 29 C 6.276921 9.412160 12.207090 6.029302 7.989520 30 C 6.749111 10.296845 13.390814 7.201988 8.906638 31 C 8.172086 11.684924 14.642999 8.430263 10.160623 32 H 2.789246 2.394172 6.058285 3.295624 4.033730 33 H 3.239391 3.871458 7.397465 2.523899 2.072549 34 H 3.183855 2.296483 6.430139 3.339230 2.055263 35 H 4.385296 4.978216 6.914425 2.507559 5.179716 36 H 4.821294 3.967506 5.428281 3.088422 5.112160 37 H 3.909534 4.672822 7.043255 3.829355 5.900394 38 H 5.132290 4.527159 6.305674 0.971603 2.522033 39 H 6.390076 4.478773 4.486769 2.328692 3.894470 40 H 6.937047 2.573825 2.602958 5.817469 4.982539 41 H 8.298030 5.180707 2.588763 4.749504 5.410786 42 H 5.647610 2.985722 5.846977 4.863292 2.123936 43 H 2.442976 6.797391 11.061097 6.059866 6.584582 44 H 7.926603 5.987985 6.569432 4.656255 3.121361 45 H 4.423412 8.665491 12.604001 6.932138 7.926188 46 H 4.890311 7.443436 10.076174 3.965980 6.212976 47 H 6.762500 10.822992 14.448039 8.406525 9.669302 48 H 7.097244 9.893119 12.322233 6.207984 8.342746 6 7 8 9 10 6 N 0.000000 7 N 5.200548 0.000000 8 N 7.024489 2.251677 0.000000 9 N 7.588682 10.913609 13.000325 0.000000 10 C 3.204405 2.955729 4.401675 10.338448 0.000000 11 C 2.479283 4.452844 5.824579 10.008103 1.553577 12 C 3.573790 2.420059 3.593955 10.422433 1.543450 13 C 4.635003 3.282237 4.147048 11.755474 1.526406 14 C 2.980250 5.376716 6.881273 10.009890 2.539114 15 C 1.294938 4.924036 6.454823 8.844519 2.525885 16 C 5.504000 4.074007 4.243764 12.872234 2.558086 17 C 5.433458 3.601770 4.519705 12.109170 2.540345 18 C 1.375662 6.061313 7.812501 6.845121 4.388417 19 C 6.825728 4.960793 4.704372 14.155470 3.846243 20 C 6.768288 4.568906 4.955896 13.453463 3.829487 21 C 6.079100 2.197296 1.320752 12.471286 3.520472 22 C 2.309125 6.451310 7.900426 7.753214 4.739068 23 C 7.344574 5.142729 5.022158 14.393499 4.310438 24 C 2.447950 6.832047 8.743960 5.378830 5.503006 25 C 6.506033 1.320352 1.352013 12.062936 4.057657 26 C 3.733926 7.965326 9.784246 4.820108 6.772930 27 C 2.819334 6.733099 8.828044 4.820966 5.587064 28 C 4.864439 8.861802 10.769331 3.501763 7.875897 29 C 4.200724 7.768322 9.905352 3.502154 6.878366 30 C 5.055084 8.777215 10.828825 2.586319 7.925830 31 C 6.447671 9.929335 12.006425 1.159471 9.245213 32 H 3.318538 4.917753 5.905713 10.904193 2.133013 33 H 3.012072 2.714607 4.196467 9.453244 2.150165 34 H 3.972569 3.295220 3.911232 11.024356 2.194048 35 H 2.725790 5.315892 7.083619 9.203206 2.808860 36 H 4.012503 5.451401 6.766101 10.956109 2.750178 37 H 3.220043 6.383769 7.831212 10.051693 3.485350 38 H 3.786858 2.023476 4.124479 9.705939 1.926969 39 H 5.190627 3.551323 4.893897 11.390033 2.707254 40 H 7.567626 5.763477 5.185408 15.006621 4.704597 41 H 7.498332 5.177005 5.595956 13.842419 4.699245 42 H 6.382276 3.221592 2.148243 13.029436 3.914996 43 H 3.348409 7.280487 8.624430 7.723953 5.746920 44 H 7.236598 2.096538 2.144005 12.309947 4.891405 45 H 4.094352 8.308997 9.962463 5.620154 7.047051 46 H 2.437114 6.042935 8.196193 5.637911 4.827651 47 H 5.827901 9.779921 11.619017 3.482953 8.843871 48 H 4.827375 7.962438 10.164596 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166906 3.064928 1.389943 3.842431 4.483206 17 C 3.537179 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396528 5.859856 4.258646 2.213768 19 C 4.437187 4.369028 2.443129 4.853576 5.815362 20 C 4.711233 4.804661 2.431639 4.632961 6.125346 21 C 4.792987 2.523421 3.431653 5.994497 5.375220 22 C 3.902108 4.471732 6.136366 4.769364 2.429430 23 C 5.049563 5.067012 2.784050 5.158034 6.496367 24 C 4.918914 5.538045 6.991662 5.288675 3.573656 25 C 5.581910 3.463647 3.998927 6.491362 6.156189 26 C 6.147539 6.640108 8.275358 6.579038 4.716044 27 C 5.191281 5.842363 7.011912 5.292846 4.107537 28 C 7.333625 7.783429 9.376171 7.637256 5.959760 29 C 6.549447 7.112669 8.277421 6.556568 5.489251 30 C 7.510470 7.994373 9.381570 7.631558 6.287113 31 C 8.882115 9.323341 10.679011 8.929395 7.695620 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167202 2.623856 34 H 2.715529 1.085537 2.893331 4.193910 3.012359 35 H 2.152612 4.158875 3.519302 1.086965 2.718532 36 H 2.163852 4.222286 2.680264 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217452 2.426806 2.678850 3.754485 3.735692 39 H 3.715925 3.897552 2.124791 3.557364 4.884524 40 H 5.154605 5.039806 3.415750 5.645323 6.465172 41 H 5.586180 5.717897 3.413973 5.322746 6.973965 42 H 4.943876 2.859311 3.756695 6.230363 5.514569 43 H 4.933716 5.328012 7.129714 5.814389 3.485412 44 H 6.436312 4.443281 4.780872 7.211965 7.010661 45 H 6.334650 6.776655 8.535258 6.906675 4.843736 46 H 4.536222 5.281606 6.177564 4.507744 3.699362 47 H 8.271500 8.665091 10.352903 8.619752 6.853692 48 H 7.009062 7.573973 8.532535 6.864852 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617186 6.742948 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408843 4.183394 6.832192 4.136888 4.805307 22 C 6.630144 7.218193 1.368531 7.983891 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885418 7.713644 1.466523 9.229009 9.082044 25 C 4.524886 4.138687 7.343691 5.119431 4.769643 26 C 9.089198 9.062415 2.503048 10.450095 10.429769 27 C 8.086094 7.495271 2.473957 9.374117 8.860136 28 C 10.280448 10.050631 3.768628 11.631398 11.428047 29 C 9.401582 8.657391 3.750135 10.671022 10.009269 30 C 10.425313 9.874086 4.258832 11.736604 11.242192 31 C 11.767863 11.088265 5.685660 13.063117 12.444239 32 H 2.762136 3.828115 4.305725 3.979552 4.794003 33 H 4.117597 4.453681 3.625866 5.440117 5.704314 34 H 2.948120 4.201324 4.645770 4.234730 5.203375 35 H 4.561414 3.783853 4.042496 5.577348 4.943068 36 H 3.386621 2.934394 5.317670 4.161613 3.785814 37 H 4.563276 4.567143 4.301561 5.516589 5.516054 38 H 3.950532 2.846108 4.892413 4.996622 4.154610 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350055 4.695220 7.061155 4.014585 5.210177 43 H 7.542379 8.249843 2.210084 8.887738 9.511552 44 H 5.392714 4.652199 8.082079 5.858656 5.164940 45 H 9.207325 9.450303 2.733278 10.574910 10.795522 46 H 7.330124 6.545232 2.659114 8.569874 7.894902 47 H 11.206170 11.074279 4.641329 12.567724 12.451902 48 H 9.742652 8.743316 4.614765 10.953832 10.057205 21 22 23 24 25 21 C 0.000000 22 C 6.791859 0.000000 23 C 4.761721 8.799868 0.000000 24 C 7.889540 2.532270 9.736539 0.000000 25 C 2.086654 7.655508 5.204228 8.115856 0.000000 26 C 8.910498 3.019374 11.032944 1.398951 9.210038 27 C 8.126315 3.764532 9.687880 1.398626 8.015502 28 C 9.991290 4.399000 12.128455 2.417414 10.087892 29 C 9.296303 4.943702 10.913588 2.418030 9.005935 30 C 10.170458 5.203059 12.078937 2.792511 9.998662 31 C 11.424638 6.606479 13.343500 4.219359 11.110424 32 H 4.767747 4.222083 4.827327 5.677455 5.908662 33 H 3.239188 3.779422 6.088763 4.654267 3.879717 34 H 2.642706 4.402572 5.188254 5.930586 4.126456 35 H 6.314920 4.844167 5.705680 4.822745 6.493034 36 H 5.973243 5.788577 4.299575 6.342459 6.424438 37 H 6.864148 4.693256 5.910811 5.330195 7.509998 38 H 3.744628 5.589143 5.043355 5.593859 3.222441 39 H 4.669755 7.182493 3.363348 7.317097 4.217473 40 H 4.587825 8.500856 2.156269 9.957274 5.816615 41 H 5.637105 9.353544 2.136792 9.739865 5.278678 42 H 1.077124 6.819340 4.894598 8.231722 3.143079 43 H 7.507778 1.076271 9.767093 2.938355 8.439189 44 H 3.127449 8.503145 5.729780 8.726150 1.077030 45 H 9.005065 2.721332 11.277827 2.156388 9.523263 46 H 7.544300 4.025674 8.785904 2.139168 7.330812 47 H 10.825808 5.057556 13.115265 3.397043 10.980314 48 H 9.665427 5.881906 11.063412 3.397907 9.161391 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116872 8.060034 7.491155 8.366732 33 H 5.700735 4.999887 6.808056 6.231160 7.041234 34 H 6.923258 6.443566 8.159247 7.755423 8.531061 35 H 6.172950 4.573596 7.098119 5.754556 6.922972 36 H 7.650967 6.267266 8.691232 7.496002 8.627372 37 H 6.514697 5.462686 7.588424 6.702685 7.674079 38 H 6.891064 5.291605 7.754833 6.369189 7.531042 39 H 8.694439 6.920952 9.574779 7.990964 9.265917 40 H 11.121571 10.208017 12.351340 11.532249 12.544074 41 H 11.112940 9.385124 12.036469 10.454492 11.740934 42 H 9.187524 8.623279 10.347493 9.848567 10.652806 43 H 2.910401 4.307466 4.243385 5.305602 5.282747 44 H 9.823187 8.485914 10.599507 9.368230 10.394121 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358980 3.320345 0.000000 34 H 9.900645 2.562844 1.772888 0.000000 35 H 8.158429 3.051447 4.241241 4.684684 0.000000 36 H 9.896327 2.503581 4.718175 4.514445 1.770872 37 H 8.971560 2.478921 4.893476 4.822194 1.768347 38 H 8.703069 4.021760 2.542106 3.481319 3.451792 39 H 10.411918 4.275021 4.487696 4.651913 3.447646 40 H 13.897059 4.515765 6.118436 4.701824 6.460984 41 H 12.878474 5.762697 6.552191 6.205031 5.489067 42 H 11.953143 4.685806 3.631678 2.541025 6.706767 43 H 6.615914 5.155745 4.595140 5.162667 5.902281 44 H 11.418322 6.842989 4.766719 5.174416 7.102110 45 H 4.570566 6.835336 5.862832 6.895565 6.658311 46 H 4.585395 5.543559 4.556084 5.982347 3.686144 47 H 2.667185 8.938088 7.672431 8.974701 8.124935 48 H 2.667297 8.013398 6.747054 8.315332 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932993 4.791241 0.000000 39 H 3.055469 4.604985 2.384969 0.000000 40 H 4.984551 6.186015 5.968015 4.938624 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207907 6.989128 4.556782 5.337869 4.230127 43 H 6.830527 5.666495 6.564171 8.234034 9.338817 44 H 7.101547 8.264564 3.739653 4.574147 6.584480 45 H 7.985982 6.764668 7.383925 9.193939 11.159262 46 H 5.410240 4.809978 4.430568 5.916676 9.453744 47 H 9.686096 8.518077 8.764778 10.624360 13.251042 48 H 7.716462 7.080936 6.490658 7.973148 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128117 0.000000 43 H 10.392405 7.465865 0.000000 44 H 5.474065 4.155701 9.290448 0.000000 45 H 11.551907 9.162525 2.247669 10.213696 0.000000 46 H 8.373033 8.100910 4.775002 7.773796 4.281633 47 H 13.082132 11.137111 4.691924 11.499606 2.448973 48 H 10.396466 10.303224 6.323591 9.415009 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7646824045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7248629186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1293 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003090 -0.000002109 2 9 0.000000338 -0.000003468 -0.000000873 3 9 0.000000186 -0.000000145 -0.000000583 4 8 -0.000000269 0.000001402 0.000000638 5 7 -0.000000245 -0.000001610 0.000003059 6 7 0.000000405 0.000000226 -0.000001326 7 7 -0.000001690 -0.000001101 0.000003089 8 7 -0.000001854 -0.000003123 0.000004249 9 7 -0.000000434 0.000005108 0.000000494 10 6 0.000000156 -0.000000413 -0.000000047 11 6 0.000000399 -0.000000456 -0.000001824 12 6 -0.000000180 -0.000001843 0.000001388 13 6 0.000000023 -0.000000210 -0.000000212 14 6 0.000000697 0.000000933 -0.000003196 15 6 0.000000559 -0.000001308 -0.000001754 16 6 0.000000150 -0.000001891 -0.000000445 17 6 -0.000000105 0.000001343 0.000000098 18 6 0.000000250 -0.000000424 -0.000001399 19 6 0.000000344 -0.000001831 -0.000000741 20 6 -0.000000136 0.000001405 -0.000000010 21 6 -0.000000406 -0.000002608 0.000004103 22 6 0.000000675 -0.000002745 -0.000001683 23 6 0.000000102 -0.000000131 -0.000000591 24 6 0.000000192 0.000000640 -0.000000939 25 6 -0.000000131 0.000000537 0.000006425 26 6 0.000000188 -0.000000130 -0.000001018 27 6 -0.000000056 0.000002438 -0.000000519 28 6 0.000000050 0.000001056 -0.000000498 29 6 -0.000000297 0.000003562 -0.000000173 30 6 -0.000000117 0.000002946 -0.000000215 31 6 -0.000000135 0.000004128 0.000000136 32 1 0.000000675 -0.000001886 -0.000002423 33 1 -0.000000326 -0.000001615 0.000001685 34 1 0.000000029 -0.000003311 0.000000759 35 1 0.000000488 0.000002243 -0.000002631 36 1 0.000000683 0.000001329 -0.000003253 37 1 0.000001001 0.000000737 -0.000004510 38 1 -0.000000527 0.000001484 0.000001916 39 1 -0.000000244 0.000002587 0.000000442 40 1 0.000000424 -0.000003099 -0.000001085 41 1 -0.000000191 0.000002706 0.000000186 42 1 -0.000000491 -0.000004364 0.000003164 43 1 0.000000607 -0.000003396 -0.000001687 44 1 -0.000001505 0.000000312 0.000006257 45 1 0.000000401 -0.000001500 -0.000001344 46 1 -0.000000040 0.000002954 -0.000000488 47 1 0.000000151 0.000000557 -0.000000657 48 1 -0.000000327 0.000005062 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006425 RMS 0.000001884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000873 RMS 0.000000107 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= 5.91D-12 DEPred=-3.79D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.28D-04 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 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.35157980D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.53493. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 -0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.896703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568439 2.601299 2 9 0 -3.556839 -0.948638 1.732519 3 9 0 -6.924165 -0.956240 -1.508447 4 8 0 -0.782461 0.317875 -1.213055 5 7 0 -2.185523 1.986129 0.811778 6 7 0 1.563813 -1.043257 0.235929 7 7 0 -1.977173 2.728118 -0.296788 8 7 0 -3.799997 3.456466 0.806331 9 7 0 8.661258 0.770452 -1.745191 10 6 0 -1.503147 -0.183672 -0.114875 11 6 0 -0.863788 -1.545501 0.272737 12 6 0 -1.377445 0.813516 1.056471 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773881 -2.473132 -0.935635 15 6 0 0.492092 -1.363905 0.888204 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407400 -0.218013 -1.795944 18 6 0 2.656647 -0.934451 1.064373 19 6 0 -5.260751 -0.965010 0.137138 20 6 0 -4.734529 -0.403545 -2.158108 21 6 0 -3.281071 2.423667 1.445414 22 6 0 2.397083 -1.182582 2.384954 23 6 0 -5.637959 -0.774187 -1.180007 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970385 3.596939 -0.251945 26 6 0 5.120804 -0.537383 1.252842 27 6 0 4.031240 -0.254663 -0.876979 28 6 0 6.331906 -0.191534 0.686075 29 6 0 5.237740 0.091845 -1.455189 30 6 0 6.396817 0.125689 -0.674847 31 6 0 7.646050 0.481577 -1.265318 32 1 0 -1.518434 -1.986324 1.025282 33 1 0 -0.334421 1.113628 1.139836 34 1 0 -1.701177 0.378217 1.996738 35 1 0 -0.098825 -2.050040 -1.675085 36 1 0 -1.754761 -2.608256 -1.388278 37 1 0 -0.394637 -3.447273 -0.632354 38 1 0 -1.022495 1.255027 -1.303289 39 1 0 -2.679147 0.066388 -2.540512 40 1 0 -5.972092 -1.251222 0.896117 41 1 0 -5.068061 -0.265300 -3.175534 42 1 0 -3.649199 1.970908 2.350781 43 1 0 3.071655 -1.160818 3.223308 44 1 0 -3.091771 4.355839 -1.006485 45 1 0 5.088270 -0.786896 2.303829 46 1 0 3.129399 -0.282532 -1.469872 47 1 0 7.228767 -0.167793 1.287734 48 1 0 5.289345 0.337056 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521002 4.240004 6.279423 0.000000 5 N 4.941973 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075262 4.854514 7 N 5.853844 4.486866 6.286123 2.841858 1.350139 8 N 7.008933 4.507981 5.881377 4.799396 2.183677 9 N 9.329282 12.819189 15.682567 9.469521 11.210202 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145838 6.360429 2.804773 4.993115 15 C 1.743645 4.156820 7.804549 2.977946 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249322 9.920274 4.310738 5.660407 19 C 6.519258 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585651 21 C 5.786121 3.395721 5.781108 4.212467 1.339089 22 C 1.710648 5.994129 10.104230 5.030560 5.789291 23 C 7.460995 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622826 11.064994 5.108621 6.659125 25 C 6.973049 4.994426 6.159758 4.057463 2.083800 26 C 4.693866 8.700615 12.364523 6.454506 7.742420 27 C 4.962487 8.054193 10.995993 4.859266 6.820645 28 C 6.064791 9.972739 13.458236 7.381084 8.792304 29 C 6.276922 9.412157 12.207098 6.029307 7.989511 30 C 6.749111 10.296837 13.390818 7.201989 8.906619 31 C 8.172086 11.684916 14.643005 8.430263 10.160602 32 H 2.789244 2.394174 6.058282 3.295624 4.033730 33 H 3.239397 3.871458 7.397465 2.523898 2.072549 34 H 3.183849 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978223 6.914436 2.507559 5.179716 36 H 4.821293 3.967517 5.428290 3.088416 5.112160 37 H 3.909531 4.672828 7.043260 3.829355 5.900394 38 H 5.132297 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937040 2.573825 2.602957 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749503 5.410787 42 H 5.647602 2.985721 5.846986 4.863294 2.123937 43 H 2.442976 6.797382 11.061092 6.059873 6.584578 44 H 7.926607 5.987980 6.569429 4.656258 3.121360 45 H 4.423412 8.665475 12.603996 6.932134 7.926156 46 H 4.890312 7.443438 10.076185 3.965992 6.212982 47 H 6.762499 10.822977 14.448036 8.406521 9.669270 48 H 7.097244 9.893119 12.322245 6.207990 8.342744 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588683 10.913594 13.000300 0.000000 10 C 3.204402 2.955726 4.401676 10.338443 0.000000 11 C 2.479284 4.452842 5.824579 10.008105 1.553577 12 C 3.573779 2.420059 3.593955 10.422414 1.543450 13 C 4.635003 3.282231 4.147049 11.755473 1.526407 14 C 2.980254 5.376713 6.881276 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503999 4.073999 4.243760 12.872231 2.558087 17 C 5.433460 3.601764 4.519709 12.109176 2.540344 18 C 1.375662 6.061309 7.812490 6.845121 4.388415 19 C 6.825728 4.960784 4.704368 14.155470 3.846244 20 C 6.768290 4.568899 4.955899 13.453471 3.829487 21 C 6.079089 2.197296 1.320752 12.471259 3.520474 22 C 2.309125 6.451312 7.900419 7.753214 4.739067 23 C 7.344575 5.142720 5.022158 14.393503 4.310439 24 C 2.447950 6.832039 8.743944 5.378830 5.503002 25 C 6.506027 1.320352 1.352012 12.062915 4.057659 26 C 3.733926 7.965308 9.784216 4.820108 6.772923 27 C 2.819334 6.733100 8.828040 4.820966 5.587064 28 C 4.864440 8.861782 10.769300 3.501764 7.875889 29 C 4.200724 7.768320 9.905344 3.502154 6.878365 30 C 5.055084 8.777202 10.828803 2.586319 7.925825 31 C 6.447672 9.929321 12.006402 1.159471 9.245209 32 H 3.318538 4.917751 5.905712 10.904194 2.133013 33 H 3.012058 2.714609 4.196467 9.453221 2.150165 34 H 3.972555 3.295220 3.911232 11.024334 2.194048 35 H 2.725794 5.315890 7.083623 9.203214 2.808861 36 H 4.012506 5.451395 6.766104 10.956117 2.750177 37 H 3.220051 6.383767 7.831213 10.051708 3.485350 38 H 3.786858 2.023476 4.124482 9.705934 1.926969 39 H 5.190631 3.551320 4.893904 11.390041 2.707253 40 H 7.567626 5.763467 5.185402 15.006619 4.704597 41 H 7.498336 5.176999 5.595961 13.842430 4.699245 42 H 6.382263 3.221592 2.148243 13.029406 3.914999 43 H 3.348409 7.280492 8.624424 7.723952 5.746920 44 H 7.236594 2.096538 2.144005 12.309930 4.891406 45 H 4.094353 8.308972 9.962425 5.620154 7.047041 46 H 2.437113 6.042948 8.196202 5.637911 4.827657 47 H 5.827902 9.779895 11.618977 3.482953 8.843862 48 H 4.827374 7.962443 10.164596 3.483763 7.219905 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396516 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815361 20 C 4.711233 4.804662 2.431639 4.632965 6.125347 21 C 4.792987 2.523421 3.431657 5.994501 5.375216 22 C 3.902108 4.471726 6.136364 4.769365 2.429430 23 C 5.049564 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538030 6.991661 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640085 8.275352 6.579047 4.716045 27 C 5.191282 5.842355 7.011915 5.292848 4.107537 28 C 7.333627 7.783406 9.376166 7.637266 5.959760 29 C 6.549448 7.112659 8.277424 6.556572 5.489251 30 C 7.510471 7.994356 9.381570 7.631566 6.287114 31 C 8.882117 9.323323 10.679011 8.929403 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519309 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645332 6.465171 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943876 2.859311 3.756700 6.230367 5.514562 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010663 45 H 6.334651 6.776628 8.535250 6.906687 4.843737 46 H 4.536223 5.281607 6.177572 4.507741 3.699362 47 H 8.271502 8.665064 10.352897 8.619764 6.853692 48 H 7.009063 7.573967 8.532541 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408843 4.183401 6.832178 4.136890 4.805314 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382115 24 C 7.885415 7.713646 1.466523 9.229006 9.082048 25 C 4.524885 4.138692 7.343683 5.119429 4.769647 26 C 9.089190 9.062414 2.503048 10.450088 10.429769 27 C 8.086096 7.495279 2.473957 9.374120 8.860145 28 C 10.280441 10.050631 3.768628 11.631393 11.428049 29 C 9.401583 8.657399 3.750135 10.671025 10.009279 30 C 10.425309 9.874090 4.258832 11.736603 11.242198 31 C 11.767860 11.088271 5.685660 13.063117 12.444246 32 H 2.762136 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625853 5.440117 5.704315 34 H 2.948121 4.201325 4.645754 4.234731 5.203377 35 H 4.561423 3.783860 4.042499 5.577358 4.943077 36 H 3.386631 2.934394 5.317673 4.161625 3.785817 37 H 4.563281 4.567144 4.301568 5.516595 5.516056 38 H 3.950531 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350058 4.695229 7.061137 4.014590 5.210187 43 H 7.542373 8.249843 2.210084 8.887732 9.511551 44 H 5.392711 4.652203 8.082075 5.858651 5.164942 45 H 9.207313 9.450300 2.733279 10.574900 10.795519 46 H 7.330130 6.545244 2.659115 8.569882 7.894914 47 H 11.206160 11.074278 4.641329 12.567716 12.451902 48 H 9.742656 8.743328 4.614765 10.953839 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761725 8.799865 0.000000 24 C 7.889521 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204228 8.115844 0.000000 26 C 8.910466 3.019373 11.032942 1.398951 9.210013 27 C 8.126307 3.764533 9.687886 1.398626 8.015501 28 C 9.991256 4.399000 12.128454 2.417414 10.087865 29 C 9.296292 4.943703 10.913595 2.418030 9.005931 30 C 10.170434 5.203059 12.078940 2.792512 9.998645 31 C 11.424612 6.606479 13.343505 4.219359 11.110405 32 H 4.767749 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779419 6.088763 4.654249 3.879716 34 H 2.642706 4.402560 5.188256 5.930567 4.126456 35 H 6.314924 4.844167 5.705691 4.822750 6.493039 36 H 5.973248 5.788578 4.299583 6.342464 6.424441 37 H 6.864151 4.693257 5.910815 5.330205 7.510001 38 H 3.744631 5.589149 5.043353 5.593858 3.222445 39 H 4.669763 7.182496 3.363347 7.317102 4.217481 40 H 4.587825 8.500849 2.156269 9.957270 5.816611 41 H 5.637113 9.353545 2.136792 9.739871 5.278684 42 H 1.077124 6.819325 4.894607 8.231699 3.143079 43 H 7.507767 1.076271 9.767089 2.938355 8.439187 44 H 3.127448 8.503145 5.729777 8.726141 1.077030 45 H 9.005024 2.721330 11.277821 2.156389 9.523230 46 H 7.544305 4.025675 8.785915 2.139168 7.330826 47 H 10.825767 5.057555 13.115262 3.397043 10.980279 48 H 9.665423 5.881907 11.063423 3.397907 9.161395 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700709 4.999876 6.808029 6.231145 7.041212 34 H 6.923231 6.443554 8.159220 7.755409 8.531040 35 H 6.172958 4.573598 7.098128 5.754560 6.922979 36 H 7.650976 6.267268 8.691241 7.496006 8.627379 37 H 6.514715 5.462691 7.588443 6.702692 7.674093 38 H 6.891057 5.291611 7.754826 6.369192 7.531038 39 H 8.694441 6.920962 9.574783 7.990975 9.265924 40 H 11.121563 10.208019 12.351333 11.532251 12.544071 41 H 11.112943 9.385135 12.036474 10.454505 11.740943 42 H 9.187488 8.623267 10.347456 9.848551 10.652778 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823164 8.485917 10.599483 9.368229 10.394106 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358958 3.320348 0.000000 34 H 9.900623 2.562845 1.772888 0.000000 35 H 8.158437 3.051447 4.241236 4.684682 0.000000 36 H 9.896335 2.503582 4.718173 4.514447 1.770872 37 H 8.971575 2.478920 4.893475 4.822193 1.768347 38 H 8.703065 4.021760 2.542106 3.481320 3.451792 39 H 10.411926 4.275017 4.487696 4.651914 3.447650 40 H 13.897057 4.515765 6.118435 4.701825 6.460995 41 H 12.878485 5.762693 6.552192 6.205032 5.489076 42 H 11.953114 4.685808 3.631676 2.541024 6.706771 43 H 6.615914 5.155744 4.595140 5.162656 5.902280 44 H 11.418305 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862802 6.895533 6.658321 46 H 4.585395 5.543559 4.556083 5.982344 3.686140 47 H 2.667185 8.938090 7.672400 8.974670 8.124946 48 H 2.667297 8.013399 6.747045 8.315322 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055463 4.604983 2.384969 0.000000 40 H 4.984564 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207915 6.989131 4.556785 5.337878 4.230131 43 H 6.830526 5.666496 6.564179 8.234038 9.338808 44 H 7.101548 8.264567 3.739656 4.574154 6.584473 45 H 7.985993 6.764691 7.383915 9.193938 11.159250 46 H 5.410237 4.809974 4.430582 5.916690 9.453750 47 H 9.686107 8.518099 8.764767 10.624362 13.251032 48 H 7.716463 7.080939 6.490665 7.973162 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128128 0.000000 43 H 10.392406 7.465848 0.000000 44 H 5.474068 4.155702 9.290450 0.000000 45 H 11.551906 9.162480 2.247664 10.213666 0.000000 46 H 8.373048 8.100912 4.775004 7.773813 4.281633 47 H 13.082135 11.137067 4.691921 11.499573 2.448972 48 H 10.396482 10.303216 6.323592 9.415017 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650414494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252219627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.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 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003312 -0.000002067 2 9 0.000000400 -0.000003467 -0.000000874 3 9 0.000000146 -0.000000142 -0.000000608 4 8 -0.000000222 0.000001376 0.000000638 5 7 -0.000000592 -0.000001820 0.000002967 6 7 0.000000327 0.000000172 -0.000001426 7 7 -0.000000842 -0.000000132 0.000004126 8 7 -0.000000950 -0.000002151 0.000005194 9 7 -0.000000416 0.000005098 0.000000486 10 6 0.000000040 -0.000000326 -0.000000004 11 6 0.000000462 -0.000000603 -0.000001892 12 6 -0.000000218 -0.000001840 0.000001348 13 6 0.000000032 -0.000000291 -0.000000178 14 6 0.000000677 0.000001009 -0.000003168 15 6 0.000000454 -0.000001047 -0.000001725 16 6 0.000000246 -0.000001853 -0.000000595 17 6 -0.000000090 0.000001355 0.000000132 18 6 0.000000340 -0.000000630 -0.000001329 19 6 0.000000304 -0.000001843 -0.000000747 20 6 -0.000000084 0.000001425 -0.000000040 21 6 -0.000000692 -0.000003079 0.000003646 22 6 0.000000526 -0.000002469 -0.000001653 23 6 0.000000114 -0.000000180 -0.000000483 24 6 0.000000189 0.000000580 -0.000000951 25 6 -0.000001335 -0.000000735 0.000005104 26 6 0.000000255 -0.000000099 -0.000000999 27 6 -0.000000018 0.000002469 -0.000000551 28 6 0.000000083 0.000001048 -0.000000637 29 6 -0.000000178 0.000003632 -0.000000145 30 6 -0.000000117 0.000002937 -0.000000203 31 6 -0.000000289 0.000004098 0.000000199 32 1 0.000000681 -0.000001876 -0.000002436 33 1 -0.000000294 -0.000001657 0.000001681 34 1 0.000000008 -0.000003251 0.000000772 35 1 0.000000483 0.000002234 -0.000002638 36 1 0.000000684 0.000001326 -0.000003261 37 1 0.000001005 0.000000728 -0.000004507 38 1 -0.000000530 0.000001431 0.000001922 39 1 -0.000000258 0.000002593 0.000000438 40 1 0.000000429 -0.000003101 -0.000001088 41 1 -0.000000198 0.000002704 0.000000172 42 1 -0.000000469 -0.000004343 0.000003102 43 1 0.000000589 -0.000003398 -0.000001684 44 1 -0.000001478 0.000000393 0.000006285 45 1 0.000000401 -0.000001541 -0.000001336 46 1 -0.000000062 0.000002992 -0.000000493 47 1 0.000000122 0.000000508 -0.000000667 48 1 -0.000000343 0.000005078 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001869 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 0.000000025 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= -3.09D-11 DEPred=-3.90D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 5.51D-05 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 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.81790480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 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0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13290 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.794540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568437 2.601306 2 9 0 -3.556840 -0.948631 1.732521 3 9 0 -6.924162 -0.956246 -1.508450 4 8 0 -0.782459 0.317870 -1.213054 5 7 0 -2.185522 1.986132 0.811771 6 7 0 1.563812 -1.043257 0.235935 7 7 0 -1.977168 2.728118 -0.296796 8 7 0 -3.799996 3.456469 0.806315 9 7 0 8.661251 0.770460 -1.745196 10 6 0 -1.503146 -0.183673 -0.114873 11 6 0 -0.863788 -1.545501 0.272745 12 6 0 -1.377445 0.813520 1.056470 13 6 0 -2.968396 -0.395094 -0.486708 14 6 0 -0.773882 -2.473137 -0.935623 15 6 0 0.492091 -1.363903 0.888212 16 6 0 -3.929420 -0.769892 0.444904 17 6 0 -3.407396 -0.218020 -1.795945 18 6 0 2.656647 -0.934451 1.064377 19 6 0 -5.260751 -0.965010 0.137138 20 6 0 -4.734525 -0.403553 -2.158110 21 6 0 -3.281072 2.423672 1.445403 22 6 0 2.397084 -1.182580 2.384958 23 6 0 -5.637956 -0.774191 -1.180008 24 6 0 3.953443 -0.572926 0.482733 25 6 0 -2.970382 3.596938 -0.251960 26 6 0 5.120811 -0.537420 1.252833 27 6 0 4.031229 -0.254624 -0.876968 28 6 0 6.331911 -0.191569 0.686064 29 6 0 5.237727 0.091887 -1.455180 30 6 0 6.396813 0.125693 -0.674848 31 6 0 7.646044 0.481583 -1.265321 32 1 0 -1.518435 -1.986320 1.025291 33 1 0 -0.334421 1.113631 1.139835 34 1 0 -1.701178 0.378224 1.996738 35 1 0 -0.098826 -2.050048 -1.675075 36 1 0 -1.754762 -2.608263 -1.388266 37 1 0 -0.394637 -3.447276 -0.632338 38 1 0 -1.022492 1.255021 -1.303291 39 1 0 -2.679143 0.066378 -2.540513 40 1 0 -5.972093 -1.251219 0.896117 41 1 0 -5.068056 -0.265313 -3.175537 42 1 0 -3.649203 1.970916 2.350769 43 1 0 3.071657 -1.160813 3.223312 44 1 0 -3.091765 4.355835 -1.006503 45 1 0 5.088284 -0.786968 2.303813 46 1 0 3.129381 -0.282465 -1.469853 47 1 0 7.228779 -0.167859 1.287714 48 1 0 5.289325 0.337128 -2.506078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431878 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941979 3.367659 6.041169 2.975165 0.000000 6 N 2.557707 5.335710 8.665803 3.075259 4.854512 7 N 5.853848 4.486867 6.286127 2.841858 1.350139 8 N 7.008940 4.507980 5.881378 4.799395 2.183677 9 N 9.329282 12.819186 15.682559 9.469512 11.210193 10 C 3.787832 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544491 2.883051 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145837 6.360427 2.804774 4.993115 15 C 1.743645 4.156820 7.804549 2.977945 4.289312 16 C 5.209071 1.352301 3.580335 3.719599 3.281987 17 C 6.196670 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249324 9.920273 4.310736 5.660408 19 C 6.519262 2.334272 2.339866 4.850144 4.315252 20 C 7.350515 4.101348 2.349901 4.127035 4.585652 21 C 5.786128 3.395719 5.781107 4.212466 1.339089 22 C 1.710648 5.994133 10.104231 5.030560 5.789295 23 C 7.460998 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622826 11.064991 5.108617 6.659124 25 C 6.973055 4.994426 6.159759 4.057462 2.083800 26 C 4.693867 8.700622 12.364525 6.454511 7.742439 27 C 4.962486 8.054184 10.995983 4.859248 6.820618 28 C 6.064792 9.972744 13.458235 7.381086 8.792318 29 C 6.276921 9.412148 12.207087 6.029289 7.989485 30 C 6.749111 10.296835 13.390812 7.201981 8.906612 31 C 8.172086 11.684913 14.642997 8.430255 10.160594 32 H 2.789244 2.394174 6.058282 3.295624 4.033730 33 H 3.239402 3.871458 7.397465 2.523898 2.072549 34 H 3.183856 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978222 6.914432 2.507559 5.179716 36 H 4.821291 3.967515 5.428287 3.088418 5.112161 37 H 3.909528 4.672827 7.043259 3.829355 5.900394 38 H 5.132299 4.527158 6.305673 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894474 40 H 6.937044 2.573825 2.602958 5.817469 4.982536 41 H 8.298030 5.180707 2.588764 4.749504 5.410788 42 H 5.647610 2.985718 5.846983 4.863293 2.123937 43 H 2.442976 6.797386 11.061095 6.059872 6.584582 44 H 7.926612 5.987980 6.569431 4.656257 3.121360 45 H 4.423413 8.665488 12.604002 6.932145 7.926193 46 H 4.890310 7.443422 10.076170 3.965960 6.212934 47 H 6.762500 10.822987 14.448039 8.406527 9.669295 48 H 7.097243 9.893105 12.322229 6.207965 8.342702 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588681 10.913581 13.000289 0.000000 10 C 3.204400 2.955727 4.401675 10.338438 0.000000 11 C 2.479283 4.452843 5.824578 10.008103 1.553577 12 C 3.573778 2.420059 3.593955 10.422409 1.543450 13 C 4.635001 3.282233 4.147048 11.755466 1.526406 14 C 2.980254 5.376714 6.881275 10.009898 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503997 4.074001 4.243760 12.872226 2.558086 17 C 5.433458 3.601768 4.519708 12.109167 2.540345 18 C 1.375662 6.061308 7.812491 6.845121 4.388415 19 C 6.825726 4.960787 4.704368 14.155464 3.846243 20 C 6.768288 4.568903 4.955899 13.453461 3.829487 21 C 6.079088 2.197296 1.320752 12.471252 3.520473 22 C 2.309125 6.451314 7.900424 7.753214 4.739069 23 C 7.344573 5.142724 5.022158 14.393496 4.310438 24 C 2.447950 6.832035 8.743943 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062902 4.057658 26 C 3.733925 7.965325 9.784239 4.820108 6.772929 27 C 2.819334 6.733067 8.828009 4.820966 5.587051 28 C 4.864439 8.861794 10.769317 3.501763 7.875893 29 C 4.200723 7.768287 9.905312 3.502154 6.878353 30 C 5.055083 8.777192 10.828796 2.586319 7.925821 31 C 6.447671 9.929309 12.006392 1.159471 9.245203 32 H 3.318538 4.917752 5.905711 10.904193 2.133013 33 H 3.012057 2.714608 4.196467 9.453215 2.150165 34 H 3.972556 3.295220 3.911232 11.024330 2.194048 35 H 2.725794 5.315891 7.083621 9.203213 2.808861 36 H 4.012506 5.451398 6.766103 10.956116 2.750177 37 H 3.220051 6.383768 7.831213 10.051709 3.485351 38 H 3.786854 2.023476 4.124481 9.705923 1.926969 39 H 5.190627 3.551323 4.893903 11.390030 2.707253 40 H 7.567625 5.763470 5.185402 15.006614 4.704597 41 H 7.498333 5.177004 5.595961 13.842419 4.699245 42 H 6.382263 3.221592 2.148243 13.029401 3.914997 43 H 3.348409 7.280493 8.624429 7.723953 5.746922 44 H 7.236591 2.096538 2.144005 12.309914 4.891406 45 H 4.094351 8.309008 9.962469 5.620155 7.047054 46 H 2.437114 6.042890 8.196148 5.637911 4.827633 47 H 5.827900 9.779919 11.619009 3.482953 8.843869 48 H 4.827375 7.962392 10.164546 3.483763 7.219886 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055434 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537178 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396518 5.859854 4.258648 2.213768 19 C 4.437188 4.369028 2.443129 4.853582 5.815361 20 C 4.711232 4.804662 2.431639 4.632963 6.125346 21 C 4.792986 2.523421 3.431656 5.994499 5.375217 22 C 3.902108 4.471730 6.136366 4.769363 2.429430 23 C 5.049564 5.067013 2.784050 5.158039 6.496367 24 C 4.918914 5.538030 6.991659 5.288680 3.573655 25 C 5.581910 3.463647 3.998928 6.491364 6.156189 26 C 6.147538 6.640100 8.275357 6.579038 4.716044 27 C 5.191281 5.842335 7.011903 5.292857 4.107537 28 C 7.333625 7.783417 9.376168 7.637258 5.959759 29 C 6.549447 7.112640 8.277412 6.556579 5.489251 30 C 7.510469 7.994351 9.381564 7.631565 6.287113 31 C 8.882115 9.323318 10.679005 8.929402 7.695620 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893332 4.193910 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426806 2.678849 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557362 4.884525 40 H 5.154606 5.039806 3.415750 5.645330 6.465171 41 H 5.586179 5.717899 3.413973 5.322747 6.973965 42 H 4.943875 2.859311 3.756698 6.230365 5.514563 43 H 4.933716 5.328011 7.129714 5.814387 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334649 6.776657 8.535260 6.906671 4.843735 46 H 4.536222 5.281570 6.177552 4.507761 3.699362 47 H 8.271500 8.665084 10.352903 8.619752 6.853692 48 H 7.009062 7.573937 8.532523 6.864867 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183399 6.832180 4.136889 4.805313 22 C 6.630141 7.218194 1.368531 7.983889 8.491538 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885414 7.713643 1.466523 9.229005 9.082044 25 C 4.524884 4.138692 7.343683 5.119429 4.769648 26 C 9.089195 9.062416 2.503048 10.450093 10.429770 27 C 8.086086 7.495266 2.473957 9.374111 8.860133 28 C 10.280444 10.050631 3.768628 11.631395 11.428048 29 C 9.401573 8.657386 3.750135 10.671015 10.009265 30 C 10.425306 9.874083 4.258832 11.736599 11.242191 31 C 11.767856 11.088262 5.685660 13.063112 12.444237 32 H 2.762136 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453681 3.625855 5.440117 5.704315 34 H 2.948121 4.201325 4.645757 4.234731 5.203377 35 H 4.561421 3.783857 4.042498 5.577355 4.943074 36 H 3.386629 2.934394 5.317672 4.161622 3.785815 37 H 4.563280 4.567143 4.301566 5.516593 5.516055 38 H 3.950531 2.846108 4.892413 4.996620 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350055 4.695226 7.061140 4.014587 5.210184 43 H 7.542376 8.249844 2.210084 8.887735 9.511552 44 H 5.392711 4.652203 8.082074 5.858652 5.164943 45 H 9.207324 9.450307 2.733278 10.574910 10.795525 46 H 7.330113 6.545224 2.659114 8.569866 7.894896 47 H 11.206167 11.074281 4.641329 12.567722 12.451904 48 H 9.742640 8.743308 4.614765 10.953824 10.057200 21 22 23 24 25 21 C 0.000000 22 C 6.791854 0.000000 23 C 4.761724 8.799867 0.000000 24 C 7.889521 2.532270 9.736537 0.000000 25 C 2.086654 7.655510 5.204229 8.115841 0.000000 26 C 8.910488 3.019375 11.032944 1.398951 9.210034 27 C 8.126280 3.764532 9.687876 1.398626 8.015468 28 C 9.991273 4.399001 12.128455 2.417414 10.087880 29 C 9.296265 4.943702 10.913584 2.418030 9.005897 30 C 10.170429 5.203059 12.078934 2.792511 9.998635 31 C 11.424606 6.606479 13.343497 4.219359 11.110393 32 H 4.767747 4.222083 4.827324 5.677455 5.908662 33 H 3.239187 3.779423 6.088763 4.654249 3.879716 34 H 2.642706 4.402566 5.188256 5.930568 4.126456 35 H 6.314922 4.844166 5.705687 4.822749 6.493038 36 H 5.973246 5.788577 4.299580 6.342463 6.424441 37 H 6.864149 4.693254 5.910814 5.330204 7.510000 38 H 3.744630 5.589149 5.043354 5.593853 3.222444 39 H 4.669762 7.182496 3.363348 7.317098 4.217481 40 H 4.587823 8.500852 2.156269 9.957270 5.816611 41 H 5.637112 9.353545 2.136792 9.739867 5.278685 42 H 1.077124 6.819332 4.894604 8.231701 3.143079 43 H 7.507774 1.076271 9.767091 2.938355 8.439191 44 H 3.127449 8.503148 5.729779 8.726137 1.077030 45 H 9.005066 2.721333 11.277828 2.156388 9.523272 46 H 7.544257 4.025673 8.785899 2.139168 7.330767 47 H 10.825797 5.057557 13.115265 3.397043 10.980309 48 H 9.665380 5.881905 11.063407 3.397907 9.161340 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116873 8.060034 7.491156 8.366733 33 H 5.700727 4.999852 6.808042 6.231123 7.041207 34 H 6.923246 6.443538 8.159232 7.755394 8.531038 35 H 6.172949 4.573607 7.098120 5.754567 6.922978 36 H 7.650967 6.267275 8.691233 7.496012 8.627378 37 H 6.514699 5.462707 7.588430 6.702707 7.674094 38 H 6.891066 5.291585 7.754831 6.369167 7.531029 39 H 8.694442 6.920948 9.574781 7.990959 9.265916 40 H 11.121567 10.208011 12.351336 11.532241 12.544068 41 H 11.112943 9.385123 12.036472 10.454491 11.740934 42 H 9.187511 8.623245 10.347474 9.848529 10.652776 43 H 2.910402 4.307465 4.243385 5.305602 5.282747 44 H 9.823185 8.485880 10.599498 9.368191 10.394095 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358952 3.320347 0.000000 34 H 9.900621 2.562845 1.772888 0.000000 35 H 8.158436 3.051447 4.241237 4.684683 0.000000 36 H 9.896334 2.503582 4.718173 4.514447 1.770872 37 H 8.971576 2.478921 4.893475 4.822193 1.768347 38 H 8.703055 4.021760 2.542105 3.481320 3.451792 39 H 10.411916 4.275017 4.487696 4.651915 3.447648 40 H 13.897053 4.515764 6.118435 4.701825 6.460992 41 H 12.878475 5.762693 6.552192 6.205033 5.489072 42 H 11.953109 4.685806 3.631677 2.541024 6.706769 43 H 6.615914 5.155744 4.595143 5.162662 5.902279 44 H 11.418291 6.842989 4.766718 5.174416 7.102113 45 H 4.570566 6.835335 5.862836 6.895562 6.658306 46 H 4.585395 5.543560 4.556038 5.982313 3.686162 47 H 2.667185 8.938088 7.672423 8.974690 8.124934 48 H 2.667297 8.013400 6.747011 8.315298 5.951584 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791240 0.000000 39 H 3.055464 4.604982 2.384970 0.000000 40 H 4.984562 6.186021 5.968014 4.938623 0.000000 41 H 4.434148 6.199483 4.709916 2.494029 4.285751 42 H 6.207912 6.989129 4.556783 5.337876 4.230128 43 H 6.830526 5.666493 6.564179 8.234037 9.338812 44 H 7.101548 8.264566 3.739656 4.574154 6.584474 45 H 7.985978 6.764662 7.383935 9.193944 11.159260 46 H 5.410254 4.810007 4.430537 5.916668 9.453736 47 H 9.686096 8.518078 8.764780 10.624364 13.251039 48 H 7.716475 7.080964 6.490628 7.973140 11.870859 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392407 7.465856 0.000000 44 H 5.474070 4.155702 9.290453 0.000000 45 H 11.551911 9.162522 2.247671 10.213708 0.000000 46 H 8.373030 8.100869 4.775000 7.773750 4.281633 47 H 13.082135 11.137097 4.691925 11.499603 2.448973 48 H 10.396463 10.303179 6.323590 9.414956 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652138514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253943626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2252 2033. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003240 -0.000002063 2 9 0.000000374 -0.000003472 -0.000000860 3 9 0.000000166 -0.000000139 -0.000000595 4 8 -0.000000248 0.000001383 0.000000620 5 7 -0.000000459 -0.000001798 0.000003004 6 7 0.000000373 0.000000211 -0.000001381 7 7 -0.000001096 -0.000000419 0.000003816 8 7 -0.000001185 -0.000002405 0.000004900 9 7 -0.000000430 0.000005107 0.000000490 10 6 0.000000085 -0.000000359 -0.000000008 11 6 0.000000428 -0.000000558 -0.000001853 12 6 -0.000000208 -0.000001832 0.000001369 13 6 0.000000045 -0.000000257 -0.000000208 14 6 0.000000682 0.000000982 -0.000003183 15 6 0.000000488 -0.000001135 -0.000001746 16 6 0.000000189 -0.000001863 -0.000000543 17 6 -0.000000094 0.000001355 0.000000123 18 6 0.000000299 -0.000000568 -0.000001338 19 6 0.000000321 -0.000001837 -0.000000741 20 6 -0.000000102 0.000001420 -0.000000023 21 6 -0.000000615 -0.000002939 0.000003751 22 6 0.000000584 -0.000002562 -0.000001684 23 6 0.000000112 -0.000000167 -0.000000523 24 6 0.000000191 0.000000589 -0.000000939 25 6 -0.000001040 -0.000000349 0.000005514 26 6 0.000000230 -0.000000092 -0.000001015 27 6 -0.000000029 0.000002449 -0.000000557 28 6 0.000000077 0.000001061 -0.000000562 29 6 -0.000000230 0.000003594 -0.000000166 30 6 -0.000000150 0.000002938 -0.000000199 31 6 -0.000000202 0.000004104 0.000000165 32 1 0.000000691 -0.000001888 -0.000002439 33 1 -0.000000296 -0.000001645 0.000001694 34 1 0.000000012 -0.000003278 0.000000751 35 1 0.000000486 0.000002237 -0.000002638 36 1 0.000000682 0.000001329 -0.000003259 37 1 0.000001002 0.000000733 -0.000004506 38 1 -0.000000538 0.000001447 0.000001921 39 1 -0.000000250 0.000002594 0.000000439 40 1 0.000000428 -0.000003100 -0.000001088 41 1 -0.000000197 0.000002706 0.000000174 42 1 -0.000000477 -0.000004353 0.000003132 43 1 0.000000594 -0.000003401 -0.000001688 44 1 -0.000001477 0.000000361 0.000006282 45 1 0.000000400 -0.000001506 -0.000001332 46 1 -0.000000042 0.000002961 -0.000000493 47 1 0.000000127 0.000000547 -0.000000665 48 1 -0.000000329 0.000005055 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.82D-12 DEPred=-7.79D-12 R=-2.33D-01 Trust test=-2.33D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.48765973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13731 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 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0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.286941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568457 2.601295 2 9 0 -3.556836 -0.948628 1.732522 3 9 0 -6.924170 -0.956230 -1.508435 4 8 0 -0.782462 0.317864 -1.213064 5 7 0 -2.185512 1.986128 0.811770 6 7 0 1.563810 -1.043261 0.235928 7 7 0 -1.977166 2.728112 -0.296800 8 7 0 -3.799979 3.456473 0.806329 9 7 0 8.661251 0.770478 -1.745181 10 6 0 -1.503146 -0.183678 -0.114880 11 6 0 -0.863790 -1.545507 0.272734 12 6 0 -1.377437 0.813513 1.056463 13 6 0 -2.968398 -0.395094 -0.486709 14 6 0 -0.773885 -2.473141 -0.935636 15 6 0 0.492090 -1.363914 0.888202 16 6 0 -3.929420 -0.769888 0.444907 17 6 0 -3.407403 -0.218019 -1.795944 18 6 0 2.656645 -0.934458 1.064372 19 6 0 -5.260753 -0.965000 0.137146 20 6 0 -4.734534 -0.403547 -2.158104 21 6 0 -3.281054 2.423674 1.445413 22 6 0 2.397081 -1.182597 2.384952 23 6 0 -5.637963 -0.774181 -1.179999 24 6 0 3.953440 -0.572926 0.482733 25 6 0 -2.970373 3.596938 -0.251953 26 6 0 5.120800 -0.537385 1.252844 27 6 0 4.031236 -0.254654 -0.876975 28 6 0 6.331901 -0.191530 0.686079 29 6 0 5.237735 0.091861 -1.455183 30 6 0 6.396812 0.125702 -0.674840 31 6 0 7.646044 0.481597 -1.265309 32 1 0 -1.518437 -1.986328 1.025279 33 1 0 -0.334412 1.113621 1.139825 34 1 0 -1.701167 0.378216 1.996732 35 1 0 -0.098826 -2.050052 -1.675086 36 1 0 -1.754765 -2.608262 -1.388281 37 1 0 -0.394645 -3.447283 -0.632353 38 1 0 -1.022494 1.255016 -1.303300 39 1 0 -2.679152 0.066376 -2.540515 40 1 0 -5.972093 -1.251206 0.896128 41 1 0 -5.068068 -0.265305 -3.175530 42 1 0 -3.649177 1.970920 2.350783 43 1 0 3.071652 -1.160836 3.223306 44 1 0 -3.091760 4.355836 -1.006496 45 1 0 5.088267 -0.786906 2.303829 46 1 0 3.129394 -0.282522 -1.469869 47 1 0 7.228762 -0.167791 1.287738 48 1 0 5.289339 0.337078 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673628 0.000000 4 O 4.521009 4.240004 6.279422 0.000000 5 N 4.941978 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075261 4.854504 7 N 5.853852 4.486861 6.286118 2.841857 1.350139 8 N 7.008937 4.507978 5.881382 4.799398 2.183677 9 N 9.329282 12.819180 15.682567 9.469515 11.210177 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120856 6.344133 2.384609 3.809194 12 C 3.544491 2.883050 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145844 6.360434 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289309 16 C 5.209066 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249317 9.920274 4.310740 5.660398 19 C 6.519256 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101349 2.349901 4.127034 4.585653 21 C 5.786123 3.395719 5.781113 4.212469 1.339089 22 C 1.710648 5.994125 10.104228 5.030565 5.789290 23 C 7.460994 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622819 11.064994 5.108620 6.659111 25 C 6.973056 4.994423 6.159757 4.057464 2.083800 26 C 4.693866 8.700608 12.364522 6.454506 7.742407 27 C 4.962487 8.054186 10.995994 4.859261 6.820625 28 C 6.064791 9.972731 13.458235 7.381083 8.792288 29 C 6.276922 9.412149 12.207099 6.029300 7.989488 30 C 6.749111 10.296829 13.390819 7.201984 8.906597 31 C 8.172086 11.684907 14.643005 8.430258 10.160579 32 H 2.789242 2.394177 6.058280 3.295624 4.033731 33 H 3.239406 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978229 6.914444 2.507558 5.179716 36 H 4.821290 3.967525 5.428296 3.088412 5.112161 37 H 3.909526 4.672832 7.043264 3.829354 5.900394 38 H 5.132305 4.527157 6.305670 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894476 40 H 6.937037 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749503 5.410789 42 H 5.647601 2.985722 5.846995 4.863297 2.123937 43 H 2.442976 6.797377 11.061090 6.059878 6.584578 44 H 7.926614 5.987976 6.569426 4.656259 3.121360 45 H 4.423412 8.665469 12.603995 6.932136 7.926148 46 H 4.890312 7.443432 10.076186 3.965984 6.212961 47 H 6.762499 10.822970 14.448035 8.406520 9.669254 48 H 7.097244 9.893112 12.322247 6.207982 8.342718 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024471 2.251677 0.000000 9 N 7.588682 10.913572 13.000269 0.000000 10 C 3.204399 2.955725 4.401677 10.338436 0.000000 11 C 2.479284 4.452841 5.824580 10.008105 1.553577 12 C 3.573769 2.420059 3.593955 10.422395 1.543450 13 C 4.635001 3.282228 4.147052 11.755468 1.526407 14 C 2.980258 5.376711 6.881279 10.009906 2.539114 15 C 1.294938 4.924036 6.454819 8.844519 2.525885 16 C 5.503997 4.073994 4.243761 12.872226 2.558087 17 C 5.433460 3.601763 4.519716 12.109174 2.540344 18 C 1.375662 6.061304 7.812480 6.845121 4.388413 19 C 6.825727 4.960779 4.704369 14.155466 3.846244 20 C 6.768291 4.568897 4.955906 13.453471 3.829488 21 C 6.079079 2.197296 1.320752 12.471230 3.520476 22 C 2.309125 6.451316 7.900415 7.753214 4.739068 23 C 7.344575 5.142716 5.022162 14.393502 4.310439 24 C 2.447950 6.832029 8.743928 5.378830 5.502998 25 C 6.506020 1.320352 1.352012 12.062888 4.057660 26 C 3.733926 7.965299 9.784200 4.820108 6.772920 27 C 2.819334 6.733082 8.828018 4.820966 5.587057 28 C 4.864440 8.861770 10.769279 3.501764 7.875885 29 C 4.200724 7.768299 9.905317 3.502154 6.878358 30 C 5.055084 8.777184 10.828778 2.586319 7.925819 31 C 6.447672 9.929301 12.006374 1.159471 9.245202 32 H 3.318539 4.917750 5.905713 10.904195 2.133013 33 H 3.012045 2.714611 4.196466 9.453197 2.150165 34 H 3.972544 3.295220 3.911232 11.024313 2.194048 35 H 2.725796 5.315890 7.083627 9.203220 2.808862 36 H 4.012508 5.451392 6.766108 10.956123 2.750176 37 H 3.220059 6.383766 7.831216 10.051723 3.485350 38 H 3.786855 2.023475 4.124484 9.705924 1.926968 39 H 5.190631 3.551320 4.893912 11.390041 2.707253 40 H 7.567625 5.763461 5.185401 15.006614 4.704598 41 H 7.498338 5.176998 5.595970 13.842432 4.699245 42 H 6.382252 3.221592 2.148243 13.029375 3.915002 43 H 3.348409 7.280497 8.624421 7.723952 5.746922 44 H 7.236587 2.096538 2.144005 12.309903 4.891406 45 H 4.094353 8.308969 9.962413 5.620155 7.047039 46 H 2.437113 6.042927 8.196180 5.637911 4.827649 47 H 5.827902 9.779884 11.618958 3.482954 8.843857 48 H 4.827374 7.962417 10.164567 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842443 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396508 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431662 5.994504 5.375213 22 C 3.902108 4.471725 6.136364 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158045 6.496367 24 C 4.918915 5.538017 6.991658 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491367 6.156188 26 C 6.147540 6.640074 8.275350 6.579051 4.716044 27 C 5.191282 5.842338 7.011912 5.292855 4.107537 28 C 7.333627 7.783392 9.376163 7.637271 5.959760 29 C 6.549448 7.112640 8.277420 6.556579 5.489251 30 C 7.510471 7.994338 9.381566 7.631572 6.287114 31 C 8.882117 9.323304 10.679007 8.929410 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715526 1.085537 2.893331 4.193909 3.012347 35 H 2.152612 4.158872 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715922 3.897554 2.124791 3.557361 4.884526 40 H 5.154609 5.039805 3.415750 5.645339 6.465170 41 H 5.586179 5.717899 3.413973 5.322750 6.973966 42 H 4.943878 2.859311 3.756707 6.230372 5.514558 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334651 6.776621 8.535249 6.906689 4.843737 46 H 4.536223 5.281588 6.177568 4.507749 3.699362 47 H 8.271502 8.665051 10.352894 8.619768 6.853692 48 H 7.009063 7.573946 8.532537 6.864862 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183408 6.832166 4.136893 4.805322 22 C 6.630136 7.218195 1.368531 7.983883 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713646 1.466523 9.229004 9.082049 25 C 4.524882 4.138696 7.343677 5.119426 4.769650 26 C 9.089186 9.062414 2.503048 10.450085 10.429770 27 C 8.086092 7.495278 2.473957 9.374118 8.860146 28 C 10.280436 10.050631 3.768628 11.631389 11.428050 29 C 9.401578 8.657399 3.750135 10.671022 10.009279 30 C 10.425305 9.874090 4.258832 11.736599 11.242199 31 C 11.767855 11.088270 5.685660 13.063113 12.444247 32 H 2.762136 3.828108 4.305725 3.979550 4.793997 33 H 4.117597 4.453682 3.625843 5.440117 5.704315 34 H 2.948120 4.201325 4.645743 4.234731 5.203377 35 H 4.561429 3.783865 4.042500 5.577366 4.943083 36 H 3.386639 2.934393 5.317675 4.161633 3.785818 37 H 4.563284 4.567143 4.301574 5.516599 5.516057 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695238 7.061123 4.014598 5.210197 43 H 7.542370 8.249845 2.210084 8.887728 9.511551 44 H 5.392707 4.652204 8.082070 5.858646 5.164943 45 H 9.207310 9.450301 2.733279 10.574897 10.795519 46 H 7.330126 6.545243 2.659115 8.569880 7.894915 47 H 11.206155 11.074278 4.641329 12.567712 12.451902 48 H 9.742651 8.743326 4.614765 10.953836 10.057219 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761731 8.799864 0.000000 24 C 7.889503 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204228 8.115832 0.000000 26 C 8.910449 3.019373 11.032941 1.398951 9.210002 27 C 8.126285 3.764533 9.687886 1.398626 8.015482 28 C 9.991235 4.398999 12.128453 2.417414 10.087849 29 C 9.296266 4.943702 10.913595 2.418030 9.005907 30 C 10.170409 5.203059 12.078939 2.792512 9.998623 31 C 11.424585 6.606479 13.343504 4.219359 11.110380 32 H 4.767751 4.222082 4.827323 5.677456 5.908663 33 H 3.239185 3.779419 6.088763 4.654233 3.879717 34 H 2.642705 4.402555 5.188256 5.930553 4.126456 35 H 6.314927 4.844165 5.705698 4.822753 6.493042 36 H 5.973253 5.788577 4.299589 6.342467 6.424442 37 H 6.864153 4.693257 5.910818 5.330214 7.510002 38 H 3.744633 5.589155 5.043351 5.593855 3.222447 39 H 4.669771 7.182499 3.363347 7.317104 4.217487 40 H 4.587826 8.500845 2.156269 9.957267 5.816607 41 H 5.637122 9.353546 2.136792 9.739873 5.278688 42 H 1.077124 6.819316 4.894616 8.231680 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439189 44 H 3.127449 8.503148 5.729775 8.726130 1.077030 45 H 9.005011 2.721330 11.277820 2.156389 9.523224 46 H 7.544283 4.025675 8.785915 2.139168 7.330804 47 H 10.825746 5.057554 13.115260 3.397043 10.980264 48 H 9.665395 5.881907 11.063423 3.397907 9.161367 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700696 4.999854 6.808012 6.231121 7.041190 34 H 6.923217 6.443537 8.159204 7.755390 8.531022 35 H 6.172960 4.573604 7.098131 5.754566 6.922984 36 H 7.650978 6.267273 8.691245 7.496011 8.627384 37 H 6.514722 5.462704 7.588453 6.702707 7.674106 38 H 6.891055 5.291602 7.754822 6.369181 7.531030 39 H 8.694443 6.920963 9.574784 7.990975 9.265925 40 H 11.121559 10.208016 12.351328 11.532247 12.544067 41 H 11.112945 9.385137 12.036476 10.454508 11.740946 42 H 9.187468 8.623245 10.347432 9.848525 10.652752 43 H 2.910398 4.307467 4.243383 5.305603 5.282746 44 H 9.823155 8.485898 10.599469 9.368206 10.394086 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358935 3.320350 0.000000 34 H 9.900604 2.562847 1.772888 0.000000 35 H 8.158442 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503583 4.718171 4.514448 1.770872 37 H 8.971589 2.478919 4.893474 4.822192 1.768347 38 H 8.703056 4.021760 2.542107 3.481320 3.451791 39 H 10.411927 4.275013 4.487697 4.651915 3.447653 40 H 13.897053 4.515765 6.118435 4.701824 6.461003 41 H 12.878488 5.762690 6.552193 6.205033 5.489082 42 H 11.953084 4.685811 3.631674 2.541023 6.706775 43 H 6.615913 5.155743 4.595141 5.162652 5.902278 44 H 11.418281 6.842989 4.766720 5.174416 7.102117 45 H 4.570566 6.835338 5.862794 6.895523 6.658321 46 H 4.585395 5.543560 4.556058 5.982326 3.686148 47 H 2.667186 8.938091 7.672385 8.974655 8.124949 48 H 2.667297 8.013400 6.747018 8.315302 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791239 0.000000 39 H 3.055457 4.604980 2.384969 0.000000 40 H 4.984574 6.186027 5.968011 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207923 6.989134 4.556787 5.337887 4.230136 43 H 6.830526 5.666495 6.564186 8.234041 9.338804 44 H 7.101547 8.264567 3.739657 4.574159 6.584467 45 H 7.985994 6.764695 7.383917 9.193941 11.159245 46 H 5.410243 4.809989 4.430570 5.916690 9.453748 47 H 9.686111 8.518108 8.764764 10.624364 13.251027 48 H 7.716470 7.080956 6.490651 7.973161 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128139 0.000000 43 H 10.392407 7.465838 0.000000 44 H 5.474070 4.155702 9.290454 0.000000 45 H 11.551908 9.162463 2.247664 10.213661 0.000000 46 H 8.373050 8.100890 4.775003 7.773792 4.281633 47 H 13.082137 11.137043 4.691921 11.499560 2.448972 48 H 10.396485 10.303188 6.323592 9.414989 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653436421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255241575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2075 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 -0.000003349 -0.000002054 2 9 0.000000427 -0.000003473 -0.000000887 3 9 0.000000091 -0.000000146 -0.000000641 4 8 -0.000000239 0.000001427 0.000000624 5 7 -0.000000731 -0.000001722 0.000002833 6 7 0.000000281 0.000000151 -0.000001506 7 7 -0.000000747 -0.000000095 0.000004486 8 7 -0.000000993 -0.000001954 0.000005403 9 7 -0.000000422 0.000005069 0.000000508 10 6 -0.000000101 -0.000000275 0.000000064 11 6 0.000000508 -0.000000731 -0.000001930 12 6 -0.000000270 -0.000001781 0.000001345 13 6 0.000000013 -0.000000338 -0.000000169 14 6 0.000000654 0.000001055 -0.000003131 15 6 0.000000342 -0.000000993 -0.000001695 16 6 0.000000381 -0.000001797 -0.000000738 17 6 -0.000000043 0.000001355 0.000000214 18 6 0.000000478 -0.000000674 -0.000001197 19 6 0.000000269 -0.000001863 -0.000000723 20 6 -0.000000015 0.000001453 -0.000000082 21 6 -0.000000541 -0.000003310 0.000003569 22 6 0.000000439 -0.000002391 -0.000001672 23 6 0.000000121 -0.000000205 -0.000000386 24 6 0.000000163 0.000000568 -0.000000974 25 6 -0.000001330 -0.000000964 0.000004792 26 6 0.000000253 -0.000000078 -0.000000998 27 6 -0.000000018 0.000002459 -0.000000510 28 6 0.000000098 0.000001044 -0.000000639 29 6 -0.000000173 0.000003651 -0.000000188 30 6 -0.000000156 0.000002894 -0.000000142 31 6 -0.000000229 0.000004166 0.000000129 32 1 0.000000693 -0.000001860 -0.000002456 33 1 -0.000000302 -0.000001687 0.000001662 34 1 0.000000021 -0.000003212 0.000000773 35 1 0.000000483 0.000002233 -0.000002644 36 1 0.000000687 0.000001322 -0.000003263 37 1 0.000001010 0.000000718 -0.000004507 38 1 -0.000000507 0.000001411 0.000001902 39 1 -0.000000274 0.000002594 0.000000433 40 1 0.000000430 -0.000003102 -0.000001089 41 1 -0.000000213 0.000002701 0.000000162 42 1 -0.000000485 -0.000004320 0.000003085 43 1 0.000000570 -0.000003415 -0.000001700 44 1 -0.000001504 0.000000444 0.000006278 45 1 0.000000400 -0.000001545 -0.000001336 46 1 -0.000000073 0.000002991 -0.000000506 47 1 0.000000117 0.000000508 -0.000000677 48 1 -0.000000334 0.000005068 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000051 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.09D-11 DEPred=-8.29D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.67498352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.161486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744625 -1.568436 2.601307 2 9 0 -3.556841 -0.948631 1.732520 3 9 0 -6.924161 -0.956248 -1.508452 4 8 0 -0.782458 0.317870 -1.213052 5 7 0 -2.185524 1.986133 0.811772 6 7 0 1.563812 -1.043256 0.235936 7 7 0 -1.977168 2.728119 -0.296795 8 7 0 -3.799997 3.456470 0.806314 9 7 0 8.661251 0.770458 -1.745198 10 6 0 -1.503147 -0.183672 -0.114872 11 6 0 -0.863788 -1.545500 0.272747 12 6 0 -1.377447 0.813521 1.056471 13 6 0 -2.968396 -0.395094 -0.486708 14 6 0 -0.773881 -2.473136 -0.935621 15 6 0 0.492091 -1.363902 0.888213 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407396 -0.218020 -1.795945 18 6 0 2.656648 -0.934451 1.064378 19 6 0 -5.260751 -0.965011 0.137137 20 6 0 -4.734524 -0.403554 -2.158111 21 6 0 -3.281074 2.423672 1.445402 22 6 0 2.397085 -1.182580 2.384959 23 6 0 -5.637956 -0.774193 -1.180009 24 6 0 3.953443 -0.572926 0.482733 25 6 0 -2.970382 3.596938 -0.251962 26 6 0 5.120812 -0.537424 1.252832 27 6 0 4.031229 -0.254621 -0.876967 28 6 0 6.331913 -0.191573 0.686062 29 6 0 5.237726 0.091890 -1.455180 30 6 0 6.396813 0.125693 -0.674849 31 6 0 7.646044 0.481582 -1.265323 32 1 0 -1.518434 -1.986319 1.025293 33 1 0 -0.334423 1.113632 1.139837 34 1 0 -1.701181 0.378225 1.996739 35 1 0 -0.098826 -2.050047 -1.675074 36 1 0 -1.754761 -2.608263 -1.388264 37 1 0 -0.394636 -3.447275 -0.632336 38 1 0 -1.022492 1.255022 -1.303290 39 1 0 -2.679142 0.066378 -2.540512 40 1 0 -5.972093 -1.251220 0.896116 41 1 0 -5.068054 -0.265313 -3.175538 42 1 0 -3.649206 1.970916 2.350768 43 1 0 3.071658 -1.160813 3.223313 44 1 0 -3.091765 4.355835 -1.006504 45 1 0 5.088287 -0.786974 2.303811 46 1 0 3.129380 -0.282460 -1.469852 47 1 0 7.228781 -0.167866 1.287712 48 1 0 5.289323 0.337133 -2.506078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431880 0.000000 3 F 8.722108 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941980 3.367659 6.041169 2.975164 0.000000 6 N 2.557707 5.335710 8.665803 3.075259 4.854513 7 N 5.853848 4.486868 6.286129 2.841858 1.350139 8 N 7.008942 4.507982 5.881379 4.799394 2.183677 9 N 9.329282 12.819187 15.682558 9.469512 11.210195 10 C 3.787833 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120853 6.344131 2.384609 3.809194 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969818 2.361704 4.123946 2.411269 2.822974 14 C 3.954011 4.145836 6.360426 2.804774 4.993115 15 C 1.743645 4.156821 7.804549 2.977944 4.289312 16 C 5.209073 1.352301 3.580336 3.719599 3.281988 17 C 6.196670 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249325 9.920274 4.310737 5.660410 19 C 6.519263 2.334272 2.339866 4.850144 4.315253 20 C 7.350516 4.101348 2.349901 4.127034 4.585652 21 C 5.786130 3.395720 5.781107 4.212465 1.339089 22 C 1.710648 5.994134 10.104232 5.030560 5.789297 23 C 7.460999 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622827 11.064991 5.108617 6.659126 25 C 6.973056 4.994427 6.159759 4.057461 2.083801 26 C 4.693867 8.700624 12.364525 6.454512 7.742442 27 C 4.962486 8.054184 10.995982 4.859247 6.820618 28 C 6.064792 9.972746 13.458236 7.381087 8.792322 29 C 6.276921 9.412148 12.207085 6.029288 7.989485 30 C 6.749111 10.296836 13.390811 7.201981 8.906614 31 C 8.172086 11.684914 14.642996 8.430254 10.160596 32 H 2.789245 2.394174 6.058283 3.295624 4.033730 33 H 3.239402 3.871457 7.397465 2.523898 2.072549 34 H 3.183859 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978221 6.914431 2.507559 5.179716 36 H 4.821291 3.967514 5.428286 3.088419 5.112161 37 H 3.909527 4.672826 7.043258 3.829355 5.900394 38 H 5.132300 4.527158 6.305673 0.971603 2.522033 39 H 6.390078 4.478773 4.486769 2.328692 3.894473 40 H 6.937045 2.573825 2.602958 5.817468 4.982537 41 H 8.298030 5.180707 2.588764 4.749504 5.410788 42 H 5.647613 2.985719 5.846983 4.863293 2.123937 43 H 2.442976 6.797388 11.061096 6.059872 6.584585 44 H 7.926612 5.987981 6.569432 4.656256 3.121360 45 H 4.423413 8.665491 12.604003 6.932147 7.926198 46 H 4.890309 7.443421 10.076168 3.965958 6.212931 47 H 6.762501 10.822989 14.448039 8.406528 9.669300 48 H 7.097243 9.893105 12.322227 6.207964 8.342701 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588681 10.913581 13.000291 0.000000 10 C 3.204401 2.955727 4.401675 10.338438 0.000000 11 C 2.479283 4.452843 5.824579 10.008103 1.553577 12 C 3.573779 2.420058 3.593955 10.422411 1.543450 13 C 4.635001 3.282234 4.147049 11.755466 1.526406 14 C 2.980254 5.376714 6.881275 10.009897 2.539114 15 C 1.294938 4.924035 6.454821 8.844519 2.525885 16 C 5.503997 4.074002 4.243762 12.872226 2.558086 17 C 5.433457 3.601769 4.519708 12.109165 2.540344 18 C 1.375662 6.061308 7.812493 6.845121 4.388415 19 C 6.825726 4.960789 4.704370 14.155464 3.846243 20 C 6.768287 4.568904 4.955900 13.453460 3.829487 21 C 6.079089 2.197296 1.320752 12.471254 3.520473 22 C 2.309125 6.451315 7.900426 7.753214 4.739070 23 C 7.344573 5.142725 5.022159 14.393495 4.310438 24 C 2.447949 6.832036 8.743945 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062903 4.057658 26 C 3.733925 7.965327 9.784243 4.820108 6.772930 27 C 2.819334 6.733065 8.828008 4.820966 5.587050 28 C 4.864438 8.861796 10.769321 3.501764 7.875894 29 C 4.200723 7.768286 9.905311 3.502154 6.878352 30 C 5.055083 8.777192 10.828797 2.586319 7.925821 31 C 6.447671 9.929310 12.006394 1.159471 9.245204 32 H 3.318538 4.917752 5.905712 10.904193 2.133013 33 H 3.012058 2.714608 4.196467 9.453218 2.150165 34 H 3.972558 3.295220 3.911232 11.024334 2.194048 35 H 2.725793 5.315891 7.083621 9.203212 2.808861 36 H 4.012506 5.451398 6.766103 10.956115 2.750178 37 H 3.220051 6.383768 7.831213 10.051708 3.485351 38 H 3.786854 2.023476 4.124480 9.705923 1.926969 39 H 5.190627 3.551324 4.893903 11.390029 2.707253 40 H 7.567625 5.763471 5.185404 15.006614 4.704597 41 H 7.498333 5.177005 5.595961 13.842417 4.699245 42 H 6.382265 3.221592 2.148243 13.029404 3.914997 43 H 3.348409 7.280494 8.624432 7.723953 5.746922 44 H 7.236590 2.096538 2.144005 12.309914 4.891405 45 H 4.094351 8.309012 9.962475 5.620155 7.047055 46 H 2.437114 6.042886 8.196144 5.637912 4.827632 47 H 5.827900 9.779923 11.619014 3.482953 8.843871 48 H 4.827375 7.962389 10.164543 3.483763 7.219885 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842435 4.483205 17 C 3.537178 3.649801 1.392184 3.572268 4.870703 18 C 3.659717 4.396520 5.859854 4.258648 2.213768 19 C 4.437188 4.369027 2.443129 4.853581 5.815361 20 C 4.711232 4.804662 2.431639 4.632962 6.125346 21 C 4.792986 2.523421 3.431656 5.994499 5.375217 22 C 3.902108 4.471732 6.136366 4.769363 2.429430 23 C 5.049563 5.067013 2.784050 5.158038 6.496367 24 C 4.918914 5.538032 6.991659 5.288679 3.573655 25 C 5.581910 3.463647 3.998928 6.491364 6.156188 26 C 6.147538 6.640104 8.275358 6.579037 4.716044 27 C 5.191281 5.842335 7.011902 5.292857 4.107537 28 C 7.333625 7.783421 9.376169 7.637257 5.959759 29 C 6.549447 7.112641 8.277411 6.556579 5.489251 30 C 7.510469 7.994354 9.381564 7.631564 6.287113 31 C 8.882115 9.323320 10.679005 8.929401 7.695620 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012355 35 H 2.152612 4.158873 3.519306 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727416 38 H 3.217453 2.426807 2.678849 3.754484 3.735694 39 H 3.715923 3.897553 2.124791 3.557362 4.884524 40 H 5.154606 5.039806 3.415750 5.645329 6.465171 41 H 5.586179 5.717899 3.413973 5.322746 6.973965 42 H 4.943875 2.859311 3.756698 6.230365 5.514565 43 H 4.933717 5.328013 7.129714 5.814387 3.485412 44 H 6.436312 4.443281 4.780872 7.211966 7.010662 45 H 6.334649 6.776662 8.535262 6.906669 4.843735 46 H 4.536222 5.281568 6.177550 4.507761 3.699362 47 H 8.271500 8.665088 10.352904 8.619750 6.853692 48 H 7.009062 7.573937 8.532522 6.864867 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408843 4.183399 6.832182 4.136889 4.805312 22 C 6.630143 7.218194 1.368531 7.983890 8.491538 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885414 7.713642 1.466523 9.229005 9.082044 25 C 4.524885 4.138692 7.343684 5.119430 4.769647 26 C 9.089196 9.062416 2.503048 10.450094 10.429770 27 C 8.086085 7.495264 2.473957 9.374110 8.860132 28 C 10.280445 10.050631 3.768628 11.631396 11.428048 29 C 9.401572 8.657384 3.750135 10.671014 10.009264 30 C 10.425306 9.874082 4.258832 11.736598 11.242190 31 C 11.767856 11.088261 5.685660 13.063111 12.444236 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625857 5.440117 5.704315 34 H 2.948121 4.201325 4.645760 4.234730 5.203376 35 H 4.561420 3.783856 4.042497 5.577354 4.943072 36 H 3.386628 2.934393 5.317672 4.161621 3.785815 37 H 4.563279 4.567143 4.301565 5.516593 5.516054 38 H 3.950531 2.846108 4.892414 4.996621 4.154609 39 H 3.342941 1.079637 6.516713 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402707 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350056 4.695226 7.061143 4.014587 5.210184 43 H 7.542378 8.249845 2.210084 8.887736 9.511553 44 H 5.392712 4.652203 8.082075 5.858654 5.164944 45 H 9.207326 9.450308 2.733278 10.574911 10.795525 46 H 7.330111 6.545221 2.659114 8.569864 7.894894 47 H 11.206168 11.074281 4.641329 12.567723 12.451904 48 H 9.742639 8.743306 4.614765 10.953822 10.057197 21 22 23 24 25 21 C 0.000000 22 C 6.791857 0.000000 23 C 4.761724 8.799867 0.000000 24 C 7.889523 2.532270 9.736537 0.000000 25 C 2.086654 7.655511 5.204229 8.115842 0.000000 26 C 8.910492 3.019375 11.032945 1.398951 9.210037 27 C 8.126280 3.764532 9.687875 1.398626 8.015466 28 C 9.991277 4.399001 12.128455 2.417414 10.087884 29 C 9.296265 4.943702 10.913582 2.418030 9.005895 30 C 10.170431 5.203059 12.078933 2.792511 9.998636 31 C 11.424608 6.606479 13.343497 4.219359 11.110394 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779425 6.088763 4.654251 3.879716 34 H 2.642706 4.402569 5.188255 5.930571 4.126456 35 H 6.314922 4.844165 5.705686 4.822748 6.493036 36 H 5.973246 5.788576 4.299579 6.342462 6.424440 37 H 6.864149 4.693253 5.910813 5.330203 7.509999 38 H 3.744629 5.589150 5.043354 5.593854 3.222443 39 H 4.669761 7.182496 3.363348 7.317097 4.217480 40 H 4.587824 8.500853 2.156269 9.957270 5.816613 41 H 5.637111 9.353545 2.136792 9.739866 5.278684 42 H 1.077124 6.819336 4.894603 8.231704 3.143079 43 H 7.507777 1.076271 9.767092 2.938355 8.439193 44 H 3.127449 8.503149 5.729780 8.726137 1.077030 45 H 9.005072 2.721333 11.277830 2.156388 9.523277 46 H 7.544254 4.025673 8.785897 2.139168 7.330762 47 H 10.825802 5.057557 13.115266 3.397043 10.980313 48 H 9.665379 5.881905 11.063405 3.397907 9.161337 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116873 8.060033 7.491155 8.366733 33 H 5.700731 4.999853 6.808046 6.231125 7.041210 34 H 6.923251 6.443540 8.159236 7.755396 8.531041 35 H 6.172947 4.573607 7.098118 5.754567 6.922977 36 H 7.650966 6.267275 8.691232 7.496011 8.627377 37 H 6.514696 5.462707 7.588427 6.702706 7.674092 38 H 6.891067 5.291584 7.754832 6.369166 7.531029 39 H 8.694442 6.920946 9.574781 7.990957 9.265914 40 H 11.121569 10.208010 12.351337 11.532241 12.544068 41 H 11.112943 9.385121 12.036471 10.454489 11.740933 42 H 9.187516 8.623245 10.347479 9.848530 10.652779 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823187 8.485878 10.599500 9.368189 10.394095 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358955 3.320347 0.000000 34 H 9.900624 2.562845 1.772888 0.000000 35 H 8.158434 3.051447 4.241237 4.684683 0.000000 36 H 9.896333 2.503581 4.718173 4.514446 1.770872 37 H 8.971574 2.478921 4.893475 4.822193 1.768347 38 H 8.703055 4.021760 2.542106 3.481320 3.451792 39 H 10.411915 4.275017 4.487697 4.651914 3.447647 40 H 13.897053 4.515765 6.118435 4.701824 6.460991 41 H 12.878473 5.762694 6.552192 6.205032 5.489071 42 H 11.953113 4.685807 3.631677 2.541024 6.706769 43 H 6.615914 5.155744 4.595144 5.162665 5.902278 44 H 11.418291 6.842989 4.766718 5.174416 7.102112 45 H 4.570566 6.835335 5.862842 6.895567 6.658304 46 H 4.585395 5.543560 4.556037 5.982313 3.686162 47 H 2.667186 8.938088 7.672428 8.974695 8.124932 48 H 2.667297 8.013399 6.747011 8.315299 5.951583 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932990 4.791240 0.000000 39 H 3.055464 4.604982 2.384970 0.000000 40 H 4.984560 6.186020 5.968014 4.938623 0.000000 41 H 4.434148 6.199483 4.709916 2.494029 4.285751 42 H 6.207911 6.989130 4.556783 5.337875 4.230128 43 H 6.830525 5.666492 6.564179 8.234037 9.338814 44 H 7.101548 8.264565 3.739655 4.574154 6.584476 45 H 7.985976 6.764659 7.383938 9.193945 11.159262 46 H 5.410254 4.810008 4.430534 5.916665 9.453735 47 H 9.686094 8.518075 8.764782 10.624364 13.251040 48 H 7.716475 7.080964 6.490626 7.973138 11.870858 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392407 7.465860 0.000000 44 H 5.474070 4.155702 9.290454 0.000000 45 H 11.551911 9.162529 2.247672 10.213712 0.000000 46 H 8.373027 8.100868 4.775000 7.773745 4.281633 47 H 13.082135 11.137103 4.691926 11.499607 2.448973 48 H 10.396460 10.303179 6.323590 9.414952 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651288949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253094081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000003218 -0.000002061 2 9 0.000000369 -0.000003473 -0.000000864 3 9 0.000000201 -0.000000138 -0.000000585 4 8 -0.000000227 0.000001381 0.000000633 5 7 -0.000000431 -0.000001738 0.000003066 6 7 0.000000326 0.000000182 -0.000001302 7 7 -0.000001220 -0.000000499 0.000003455 8 7 -0.000001290 -0.000002704 0.000004759 9 7 -0.000000432 0.000005107 0.000000489 10 6 0.000000135 -0.000000372 -0.000000065 11 6 0.000000456 -0.000000533 -0.000001831 12 6 -0.000000153 -0.000001935 0.000001355 13 6 0.000000077 -0.000000221 -0.000000178 14 6 0.000000696 0.000000972 -0.000003193 15 6 0.000000614 -0.000001146 -0.000001801 16 6 0.000000146 -0.000001893 -0.000000430 17 6 -0.000000157 0.000001356 0.000000025 18 6 0.000000239 -0.000000515 -0.000001473 19 6 0.000000300 -0.000001837 -0.000000764 20 6 -0.000000134 0.000001406 -0.000000001 21 6 -0.000000722 -0.000002747 0.000003911 22 6 0.000000619 -0.000002605 -0.000001660 23 6 0.000000118 -0.000000146 -0.000000579 24 6 0.000000225 0.000000613 -0.000000934 25 6 -0.000000794 -0.000000116 0.000005776 26 6 0.000000191 -0.000000106 -0.000001015 27 6 -0.000000024 0.000002444 -0.000000538 28 6 0.000000056 0.000001064 -0.000000564 29 6 -0.000000220 0.000003582 -0.000000146 30 6 -0.000000136 0.000002947 -0.000000252 31 6 -0.000000233 0.000004100 0.000000187 32 1 0.000000663 -0.000001890 -0.000002423 33 1 -0.000000288 -0.000001625 0.000001681 34 1 0.000000003 -0.000003295 0.000000792 35 1 0.000000481 0.000002237 -0.000002625 36 1 0.000000674 0.000001327 -0.000003259 37 1 0.000000998 0.000000740 -0.000004507 38 1 -0.000000543 0.000001458 0.000001938 39 1 -0.000000239 0.000002594 0.000000439 40 1 0.000000430 -0.000003100 -0.000001085 41 1 -0.000000187 0.000002704 0.000000199 42 1 -0.000000462 -0.000004348 0.000003112 43 1 0.000000618 -0.000003399 -0.000001659 44 1 -0.000001479 0.000000326 0.000006294 45 1 0.000000402 -0.000001501 -0.000001342 46 1 -0.000000041 0.000002957 -0.000000486 47 1 0.000000149 0.000000552 -0.000000656 48 1 -0.000000328 0.000005052 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000058 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= 2.46D-11 DEPred=-1.16D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.68369331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13290 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.723360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568462 2.601293 2 9 0 -3.556835 -0.948626 1.732523 3 9 0 -6.924173 -0.956227 -1.508430 4 8 0 -0.782463 0.317861 -1.213067 5 7 0 -2.185509 1.986127 0.811768 6 7 0 1.563809 -1.043262 0.235927 7 7 0 -1.977165 2.728109 -0.296804 8 7 0 -3.799974 3.456474 0.806330 9 7 0 8.661249 0.770486 -1.745176 10 6 0 -1.503146 -0.183680 -0.114883 11 6 0 -0.863791 -1.545509 0.272732 12 6 0 -1.377434 0.813512 1.056460 13 6 0 -2.968399 -0.395094 -0.486709 14 6 0 -0.773886 -2.473143 -0.935638 15 6 0 0.492089 -1.363917 0.888200 16 6 0 -3.929420 -0.769886 0.444909 17 6 0 -3.407405 -0.218021 -1.795944 18 6 0 2.656644 -0.934460 1.064372 19 6 0 -5.260753 -0.964997 0.137149 20 6 0 -4.734537 -0.403547 -2.158102 21 6 0 -3.281047 2.423675 1.445413 22 6 0 2.397080 -1.182602 2.384951 23 6 0 -5.637965 -0.774179 -1.179995 24 6 0 3.953439 -0.572926 0.482733 25 6 0 -2.970369 3.596939 -0.251954 26 6 0 5.120798 -0.537382 1.252845 27 6 0 4.031236 -0.254656 -0.876975 28 6 0 6.331899 -0.191524 0.686082 29 6 0 5.237734 0.091861 -1.455182 30 6 0 6.396810 0.125706 -0.674838 31 6 0 7.646043 0.481603 -1.265306 32 1 0 -1.518438 -1.986330 1.025277 33 1 0 -0.334408 1.113619 1.139820 34 1 0 -1.701163 0.378216 1.996730 35 1 0 -0.098827 -2.050056 -1.675088 36 1 0 -1.754766 -2.608263 -1.388284 37 1 0 -0.394648 -3.447285 -0.632355 38 1 0 -1.022495 1.255013 -1.303304 39 1 0 -2.679154 0.066372 -2.540516 40 1 0 -5.972093 -1.251201 0.896132 41 1 0 -5.068072 -0.265306 -3.175528 42 1 0 -3.649169 1.970922 2.350785 43 1 0 3.071651 -1.160842 3.223305 44 1 0 -3.091758 4.355836 -1.006496 45 1 0 5.088264 -0.786901 2.303831 46 1 0 3.129395 -0.282527 -1.469870 47 1 0 7.228759 -0.167782 1.287742 48 1 0 5.289339 0.337077 -2.506086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521011 4.240004 6.279422 0.000000 5 N 4.941979 3.367655 6.041168 2.975165 0.000000 6 N 2.557707 5.335705 8.665806 3.075261 4.854501 7 N 5.853854 4.486859 6.286116 2.841857 1.350139 8 N 7.008937 4.507976 5.881382 4.799399 2.183677 9 N 9.329282 12.819177 15.682569 9.469514 11.210170 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384610 3.809193 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145846 6.360436 2.804771 4.993115 15 C 1.743645 4.156817 7.804549 2.977949 4.289308 16 C 5.209065 1.352301 3.580336 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249315 9.920274 4.310741 5.660395 19 C 6.519254 2.334272 2.339866 4.850144 4.315249 20 C 7.350512 4.101349 2.349901 4.127034 4.585654 21 C 5.786122 3.395718 5.781115 4.212470 1.339089 22 C 1.710648 5.994122 10.104227 5.030568 5.789289 23 C 7.460992 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622817 11.064994 5.108621 6.659106 25 C 6.973057 4.994422 6.159758 4.057466 2.083800 26 C 4.693866 8.700605 12.364522 6.454506 7.742400 27 C 4.962487 8.054184 10.995995 4.859262 6.820621 28 C 6.064791 9.972728 13.458235 7.381083 8.792280 29 C 6.276922 9.412147 12.207101 6.029300 7.989483 30 C 6.749111 10.296826 13.390820 7.201984 8.906591 31 C 8.172086 11.684904 14.643007 8.430257 10.160572 32 H 2.789242 2.394178 6.058279 3.295624 4.033731 33 H 3.239408 3.871457 7.397465 2.523898 2.072549 34 H 3.183850 2.296482 6.430141 3.339229 2.055263 35 H 4.385290 4.978230 6.914448 2.507558 5.179717 36 H 4.821290 3.967529 5.428299 3.088410 5.112161 37 H 3.909525 4.672834 7.043265 3.829354 5.900394 38 H 5.132308 4.527157 6.305669 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937035 2.573825 2.602957 5.817469 4.982533 41 H 8.298027 5.180707 2.588764 4.749503 5.410790 42 H 5.647599 2.985722 5.846998 4.863298 2.123937 43 H 2.442976 6.797374 11.061089 6.059881 6.584577 44 H 7.926616 5.987974 6.569426 4.656260 3.121360 45 H 4.423412 8.665465 12.603993 6.932136 7.926140 46 H 4.890312 7.443431 10.076189 3.965985 6.212959 47 H 6.762499 10.822966 14.448035 8.406520 9.669246 48 H 7.097244 9.893110 12.322249 6.207982 8.342714 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588683 10.913566 13.000261 0.000000 10 C 3.204398 2.955724 4.401678 10.338434 0.000000 11 C 2.479284 4.452841 5.824580 10.008105 1.553577 12 C 3.573766 2.420059 3.593955 10.422389 1.543450 13 C 4.635001 3.282226 4.147052 11.755468 1.526407 14 C 2.980259 5.376710 6.881280 10.009908 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503996 4.073992 4.243760 12.872224 2.558087 17 C 5.433461 3.601762 4.519717 12.109176 2.540344 18 C 1.375662 6.061303 7.812476 6.845122 4.388412 19 C 6.825726 4.960776 4.704368 14.155466 3.846244 20 C 6.768292 4.568895 4.955908 13.453473 3.829488 21 C 6.079075 2.197296 1.320752 12.471221 3.520477 22 C 2.309125 6.451317 7.900414 7.753214 4.739069 23 C 7.344576 5.142713 5.022163 14.393503 4.310439 24 C 2.447950 6.832026 8.743923 5.378830 5.502997 25 C 6.506018 1.320352 1.352012 12.062881 4.057660 26 C 3.733926 7.965295 9.784193 4.820109 6.772918 27 C 2.819334 6.733080 8.828014 4.820966 5.587056 28 C 4.864440 8.861765 10.769271 3.501764 7.875883 29 C 4.200724 7.768296 9.905313 3.502154 6.878357 30 C 5.055084 8.777180 10.828771 2.586319 7.925817 31 C 6.447672 9.929296 12.006366 1.159471 9.245200 32 H 3.318539 4.917750 5.905713 10.904196 2.133013 33 H 3.012041 2.714612 4.196466 9.453190 2.150165 34 H 3.972540 3.295220 3.911231 11.024306 2.194048 35 H 2.725797 5.315889 7.083628 9.203222 2.808863 36 H 4.012509 5.451390 6.766109 10.956126 2.750176 37 H 3.220061 6.383765 7.831216 10.051728 3.485350 38 H 3.786855 2.023475 4.124485 9.705921 1.926968 39 H 5.190632 3.551320 4.893914 11.390043 2.707253 40 H 7.567624 5.763458 5.185399 15.006613 4.704598 41 H 7.498339 5.176996 5.595972 13.842435 4.699245 42 H 6.382248 3.221592 2.148243 13.029365 3.915003 43 H 3.348409 7.280498 8.624419 7.723952 5.746922 44 H 7.236586 2.096538 2.144005 12.309896 4.891407 45 H 4.094353 8.308964 9.962405 5.620155 7.047037 46 H 2.437113 6.042927 8.196179 5.637911 4.827649 47 H 5.827902 9.779878 11.618948 3.482954 8.843855 48 H 4.827374 7.962415 10.164563 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842445 4.483204 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396504 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815360 20 C 4.711232 4.804663 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431663 5.994505 5.375212 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158047 6.496367 24 C 4.918915 5.538013 6.991658 5.288686 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156189 26 C 6.147540 6.640068 8.275349 6.579053 4.716044 27 C 5.191282 5.842334 7.011912 5.292856 4.107537 28 C 7.333627 7.783386 9.376162 7.637273 5.959760 29 C 6.549449 7.112635 8.277420 6.556581 5.489251 30 C 7.510471 7.994332 9.381565 7.631574 6.287114 31 C 8.882117 9.323299 10.679006 8.929412 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715526 1.085537 2.893331 4.193909 3.012345 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754481 3.735699 39 H 3.715921 3.897554 2.124791 3.557361 4.884527 40 H 5.154609 5.039805 3.415750 5.645341 6.465169 41 H 5.586179 5.717900 3.413973 5.322751 6.973967 42 H 4.943878 2.859310 3.756709 6.230373 5.514556 43 H 4.933716 5.328006 7.129711 5.814387 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010663 45 H 6.334651 6.776615 8.535247 6.906691 4.843737 46 H 4.536223 5.281586 6.177569 4.507749 3.699362 47 H 8.271502 8.665045 10.352892 8.619771 6.853693 48 H 7.009063 7.573942 8.532537 6.864863 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183410 6.832162 4.136894 4.805324 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229003 9.082050 25 C 4.524882 4.138698 7.343675 5.119426 4.769652 26 C 9.089184 9.062414 2.503048 10.450083 10.429770 27 C 8.086091 7.495280 2.473957 9.374118 8.860148 28 C 10.280434 10.050632 3.768628 11.631388 11.428050 29 C 9.401578 8.657400 3.750135 10.671022 10.009281 30 C 10.425303 9.874091 4.258832 11.736599 11.242201 31 C 11.767854 11.088271 5.685660 13.063113 12.444249 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117597 4.453682 3.625839 5.440117 5.704315 34 H 2.948121 4.201326 4.645739 4.234731 5.203378 35 H 4.561432 3.783867 4.042500 5.577369 4.943086 36 H 3.386642 2.934393 5.317675 4.161636 3.785819 37 H 4.563285 4.567143 4.301576 5.516600 5.516057 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350065 4.695241 7.061118 4.014600 5.210201 43 H 7.542369 8.249845 2.210084 8.887726 9.511551 44 H 5.392706 4.652206 8.082069 5.858645 5.164944 45 H 9.207307 9.450300 2.733279 10.574894 10.795519 46 H 7.330127 6.545245 2.659115 8.569881 7.894918 47 H 11.206153 11.074278 4.641329 12.567710 12.451903 48 H 9.742651 8.743329 4.614765 10.953837 10.057222 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761733 8.799863 0.000000 24 C 7.889497 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204229 8.115828 0.000000 26 C 8.910440 3.019373 11.032940 1.398951 9.209995 27 C 8.126280 3.764533 9.687887 1.398626 8.015479 28 C 9.991226 4.398999 12.128453 2.417414 10.087842 29 C 9.296260 4.943702 10.913596 2.418030 9.005903 30 C 10.170401 5.203059 12.078940 2.792512 9.998617 31 C 11.424576 6.606479 13.343505 4.219359 11.110373 32 H 4.767751 4.222081 4.827322 5.677456 5.908664 33 H 3.239185 3.779419 6.088763 4.654227 3.879716 34 H 2.642705 4.402552 5.188256 5.930547 4.126456 35 H 6.314929 4.844165 5.705702 4.822754 6.493043 36 H 5.973255 5.788577 4.299591 6.342468 6.424443 37 H 6.864154 4.693257 5.910819 5.330217 7.510003 38 H 3.744634 5.589157 5.043351 5.593854 3.222448 39 H 4.669774 7.182500 3.363347 7.317105 4.217490 40 H 4.587826 8.500843 2.156269 9.957266 5.816606 41 H 5.637125 9.353547 2.136792 9.739874 5.278691 42 H 1.077124 6.819312 4.894619 8.231673 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439189 44 H 3.127449 8.503149 5.729775 8.726127 1.077030 45 H 9.005001 2.721329 11.277819 2.156389 9.523216 46 H 7.544281 4.025675 8.785917 2.139168 7.330804 47 H 10.825736 5.057554 13.115260 3.397043 10.980256 48 H 9.665390 5.881907 11.063425 3.397907 9.161364 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700689 4.999848 6.808005 6.231115 7.041183 34 H 6.923210 6.443532 8.159197 7.755385 8.531015 35 H 6.172962 4.573604 7.098133 5.754567 6.922986 36 H 7.650980 6.267273 8.691247 7.496013 8.627386 37 H 6.514726 5.462707 7.588457 6.702710 7.674111 38 H 6.891054 5.291601 7.754820 6.369180 7.531029 39 H 8.694444 6.920965 9.574785 7.990977 9.265927 40 H 11.121556 10.208016 12.351326 11.532247 12.544066 41 H 11.112946 9.385140 12.036478 10.454511 11.740948 42 H 9.187458 8.623239 10.347422 9.848518 10.652743 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823150 8.485897 10.599462 9.368203 10.394081 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358928 3.320351 0.000000 34 H 9.900597 2.562847 1.772888 0.000000 35 H 8.158445 3.051447 4.241231 4.684680 0.000000 36 H 9.896343 2.503583 4.718170 4.514449 1.770872 37 H 8.971594 2.478919 4.893473 4.822191 1.768347 38 H 8.703054 4.021760 2.542107 3.481320 3.451791 39 H 10.411929 4.275012 4.487698 4.651915 3.447655 40 H 13.897051 4.515765 6.118435 4.701825 6.461006 41 H 12.878491 5.762688 6.552193 6.205034 5.489084 42 H 11.953075 4.685812 3.631673 2.541023 6.706776 43 H 6.615913 5.155742 4.595142 5.162649 5.902278 44 H 11.418275 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835338 5.862787 6.895515 6.658323 46 H 4.585395 5.543560 4.556055 5.982323 3.686148 47 H 2.667186 8.938091 7.672377 8.974647 8.124951 48 H 2.667297 8.013400 6.747013 8.315297 5.951579 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055455 4.604980 2.384970 0.000000 40 H 4.984578 6.186029 5.968011 4.938623 0.000000 41 H 4.434149 6.199485 4.709914 2.494029 4.285751 42 H 6.207925 6.989135 4.556788 5.337890 4.230138 43 H 6.830526 5.666495 6.564189 8.234042 9.338801 44 H 7.101548 8.264568 3.739658 4.574161 6.584465 45 H 7.985996 6.764699 7.383915 9.193941 11.159242 46 H 5.410243 4.809990 4.430571 5.916692 9.453749 47 H 9.686113 8.518113 8.764762 10.624365 13.251025 48 H 7.716471 7.080958 6.490650 7.973164 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392407 7.465834 0.000000 44 H 5.474072 4.155702 9.290455 0.000000 45 H 11.551908 9.162452 2.247663 10.213655 0.000000 46 H 8.373053 8.100887 4.775004 7.773793 4.281633 47 H 13.082138 11.137031 4.691921 11.499553 2.448972 48 H 10.396489 10.303183 6.323592 9.414987 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654490566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256295723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003406 -0.000002018 2 9 0.000000454 -0.000003478 -0.000000856 3 9 0.000000129 -0.000000140 -0.000000634 4 8 -0.000000212 0.000001380 0.000000618 5 7 -0.000000786 -0.000001966 0.000003004 6 7 0.000000323 0.000000158 -0.000001534 7 7 -0.000000412 0.000000261 0.000004576 8 7 -0.000000567 -0.000001809 0.000005610 9 7 -0.000000318 0.000005095 0.000000457 10 6 -0.000000081 -0.000000255 0.000000049 11 6 0.000000500 -0.000000784 -0.000001973 12 6 -0.000000232 -0.000001854 0.000001316 13 6 0.000000071 -0.000000333 -0.000000123 14 6 0.000000649 0.000001073 -0.000003127 15 6 0.000000317 -0.000000921 -0.000001684 16 6 0.000000290 -0.000001811 -0.000000747 17 6 -0.000000090 0.000001365 0.000000131 18 6 0.000000434 -0.000000749 -0.000001186 19 6 0.000000261 -0.000001855 -0.000000775 20 6 -0.000000036 0.000001447 -0.000000053 21 6 -0.000000822 -0.000003185 0.000003350 22 6 0.000000421 -0.000002317 -0.000001656 23 6 0.000000129 -0.000000223 -0.000000350 24 6 0.000000152 0.000000549 -0.000000971 25 6 -0.000001899 -0.000001242 0.000004589 26 6 0.000000345 -0.000000062 -0.000000975 27 6 0.000000016 0.000002489 -0.000000581 28 6 0.000000138 0.000001091 -0.000000859 29 6 0.000000030 0.000003676 -0.000000085 30 6 -0.000000014 0.000002933 -0.000000211 31 6 -0.000000681 0.000004037 0.000000343 32 1 0.000000679 -0.000001859 -0.000002444 33 1 -0.000000266 -0.000001682 0.000001661 34 1 -0.000000005 -0.000003201 0.000000797 35 1 0.000000485 0.000002236 -0.000002648 36 1 0.000000681 0.000001323 -0.000003265 37 1 0.000001011 0.000000719 -0.000004502 38 1 -0.000000528 0.000001427 0.000001906 39 1 -0.000000258 0.000002603 0.000000434 40 1 0.000000446 -0.000003101 -0.000001095 41 1 -0.000000205 0.000002703 0.000000162 42 1 -0.000000449 -0.000004338 0.000003058 43 1 0.000000556 -0.000003413 -0.000001709 44 1 -0.000001465 0.000000434 0.000006292 45 1 0.000000391 -0.000001561 -0.000001321 46 1 -0.000000091 0.000003000 -0.000000503 47 1 0.000000065 0.000000484 -0.000000679 48 1 -0.000000367 0.000005064 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000080 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.73D-11 DEPred=-1.72D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.57428130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 -0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13731 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00001 -0.00001 3.02645 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 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D83 3.13580 -0.00000 0.00000 -0.00000 -0.00000 3.13580 D84 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00369 0.00000 0.00000 0.00001 0.00001 0.00370 D86 -3.13869 -0.00000 0.00000 0.00001 0.00001 -3.13869 D87 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D89 -3.06200 0.00000 0.00000 0.00006 0.00006 -3.06194 D90 0.07936 0.00000 0.00000 0.00006 0.00006 0.07942 D91 0.08231 0.00000 0.00000 0.00006 0.00006 0.08238 D92 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13290 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.695556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744627 -1.568425 2.601314 2 9 0 -3.556844 -0.948633 1.732520 3 9 0 -6.924155 -0.956258 -1.508462 4 8 0 -0.782457 0.317874 -1.213046 5 7 0 -2.185530 1.986135 0.811773 6 7 0 1.563813 -1.043253 0.235940 7 7 0 -1.977169 2.728124 -0.296792 8 7 0 -3.800007 3.456468 0.806306 9 7 0 8.661250 0.770447 -1.745208 10 6 0 -1.503147 -0.183670 -0.114868 11 6 0 -0.863787 -1.545496 0.272753 12 6 0 -1.377452 0.813524 1.056475 13 6 0 -2.968394 -0.395094 -0.486707 14 6 0 -0.773879 -2.473134 -0.935613 15 6 0 0.492093 -1.363895 0.888219 16 6 0 -3.929420 -0.769895 0.444902 17 6 0 -3.407391 -0.218021 -1.795945 18 6 0 2.656650 -0.934447 1.064381 19 6 0 -5.260750 -0.965017 0.137131 20 6 0 -4.734519 -0.403558 -2.158114 21 6 0 -3.281086 2.423671 1.445396 22 6 0 2.397088 -1.182570 2.384963 23 6 0 -5.637952 -0.774199 -1.180016 24 6 0 3.953445 -0.572925 0.482733 25 6 0 -2.970388 3.596937 -0.251966 26 6 0 5.120819 -0.537445 1.252825 27 6 0 4.031225 -0.254602 -0.876963 28 6 0 6.331919 -0.191598 0.686053 29 6 0 5.237722 0.091906 -1.455178 30 6 0 6.396813 0.125687 -0.674854 31 6 0 7.646044 0.481574 -1.265331 32 1 0 -1.518433 -1.986315 1.025300 33 1 0 -0.334428 1.113637 1.139845 34 1 0 -1.701188 0.378229 1.996743 35 1 0 -0.098825 -2.050045 -1.675067 36 1 0 -1.754759 -2.608264 -1.388255 37 1 0 -0.394632 -3.447272 -0.632327 38 1 0 -1.022490 1.255026 -1.303285 39 1 0 -2.679137 0.066380 -2.540511 40 1 0 -5.972093 -1.251228 0.896109 41 1 0 -5.068047 -0.265318 -3.175542 42 1 0 -3.649221 1.970914 2.350760 43 1 0 3.071661 -1.160799 3.223316 44 1 0 -3.091768 4.355835 -1.006509 45 1 0 5.088298 -0.787012 2.303801 46 1 0 3.129372 -0.282424 -1.469842 47 1 0 7.228792 -0.167908 1.287697 48 1 0 5.289314 0.337164 -2.506073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431884 0.000000 3 F 8.722112 4.673629 0.000000 4 O 4.521001 4.240003 6.279423 0.000000 5 N 4.941981 3.367661 6.041170 2.975164 0.000000 6 N 2.557707 5.335713 8.665801 3.075257 4.854518 7 N 5.853847 4.486871 6.286134 2.841859 1.350139 8 N 7.008945 4.507984 5.881378 4.799392 2.183677 9 N 9.329281 12.819191 15.682552 9.469510 11.210205 10 C 3.787833 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120852 6.344131 2.384609 3.809194 12 C 3.544493 2.883051 6.362150 2.398003 1.444952 13 C 4.969820 2.361704 4.123946 2.411269 2.822974 14 C 3.954012 4.145833 6.360422 2.804776 4.993115 15 C 1.743646 4.156823 7.804549 2.977942 4.289314 16 C 5.209077 1.352301 3.580335 3.719599 3.281989 17 C 6.196672 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249329 9.920274 4.310735 5.660416 19 C 6.519268 2.334272 2.339866 4.850144 4.315254 20 C 7.350518 4.101348 2.349901 4.127034 4.585652 21 C 5.786134 3.395720 5.781103 4.212463 1.339089 22 C 1.710648 5.994140 10.104234 5.030557 5.789301 23 C 7.461003 3.583894 1.339904 4.976902 4.848287 24 C 3.971890 7.622832 11.064989 5.108616 6.659134 25 C 6.973056 4.994429 6.159760 4.057459 2.083801 26 C 4.693868 8.700633 12.364527 6.454515 7.742462 27 C 4.962486 8.054183 10.995975 4.859240 6.820614 28 C 6.064792 9.972754 13.458236 7.381089 8.792341 29 C 6.276920 9.412148 12.207078 6.029282 7.989483 30 C 6.749111 10.296840 13.390807 7.201979 8.906623 31 C 8.172086 11.684918 14.642991 8.430252 10.160606 32 H 2.789246 2.394173 6.058284 3.295625 4.033729 33 H 3.239399 3.871457 7.397465 2.523898 2.072549 34 H 3.183862 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978217 6.914424 2.507559 5.179715 36 H 4.821292 3.967508 5.428281 3.088422 5.112160 37 H 3.909528 4.672824 7.043255 3.829356 5.900394 38 H 5.132296 4.527159 6.305674 0.971603 2.522033 39 H 6.390078 4.478773 4.486769 2.328692 3.894472 40 H 6.937050 2.573825 2.602958 5.817469 4.982539 41 H 8.298032 5.180707 2.588763 4.749504 5.410788 42 H 5.647619 2.985717 5.846975 4.863290 2.123936 43 H 2.442976 6.797394 11.061099 6.059869 6.584588 44 H 7.926611 5.987984 6.569435 4.656255 3.121361 45 H 4.423414 8.665504 12.604008 6.932153 7.926226 46 H 4.890308 7.443416 10.076158 3.965943 6.212915 47 H 6.762501 10.823000 14.448042 8.406533 9.669325 48 H 7.097242 9.893101 12.322216 6.207954 8.342691 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588680 10.913587 13.000303 0.000000 10 C 3.204402 2.955729 4.401674 10.338439 0.000000 11 C 2.479283 4.452844 5.824578 10.008101 1.553577 12 C 3.573785 2.420059 3.593955 10.422420 1.543450 13 C 4.635001 3.282238 4.147047 11.755465 1.526406 14 C 2.980252 5.376716 6.881272 10.009892 2.539114 15 C 1.294938 4.924035 6.454823 8.844518 2.525885 16 C 5.503998 4.074007 4.243762 12.872227 2.558086 17 C 5.433455 3.601772 4.519704 12.109160 2.540344 18 C 1.375662 6.061311 7.812500 6.845121 4.388417 19 C 6.825726 4.960794 4.704370 14.155463 3.846243 20 C 6.768285 4.568909 4.955896 13.453453 3.829487 21 C 6.079095 2.197296 1.320752 12.471267 3.520471 22 C 2.309125 6.451315 7.900432 7.753214 4.739070 23 C 7.344572 5.142731 5.022157 14.393490 4.310438 24 C 2.447949 6.832040 8.743954 5.378829 5.503003 25 C 6.506028 1.320352 1.352013 12.062912 4.057657 26 C 3.733924 7.965343 9.784266 4.820108 6.772936 27 C 2.819334 6.733056 8.828003 4.820966 5.587047 28 C 4.864438 8.861811 10.769344 3.501763 7.875899 29 C 4.200723 7.768279 9.905308 3.502154 6.878349 30 C 5.055083 8.777197 10.828808 2.586319 7.925822 31 C 6.447670 9.929315 12.006405 1.159471 9.245205 32 H 3.318538 4.917753 5.905712 10.904192 2.133013 33 H 3.012066 2.714606 4.196468 9.453229 2.150165 34 H 3.972565 3.295220 3.911232 11.024344 2.194048 35 H 2.725792 5.315892 7.083618 9.203207 2.808860 36 H 4.012504 5.451402 6.766100 10.956110 2.750178 37 H 3.220047 6.383770 7.831211 10.051699 3.485351 38 H 3.786854 2.023476 4.124478 9.705923 1.926969 39 H 5.190624 3.551326 4.893898 11.390022 2.707253 40 H 7.567625 5.763477 5.185405 15.006614 4.704597 41 H 7.498330 5.177009 5.595957 13.842408 4.699245 42 H 6.382272 3.221592 2.148243 13.029420 3.914995 43 H 3.348409 7.280492 8.624437 7.723953 5.746923 44 H 7.236592 2.096538 2.144005 12.309920 4.891405 45 H 4.094350 8.309036 9.962508 5.620155 7.047064 46 H 2.437115 6.042864 8.196125 5.637911 4.827622 47 H 5.827899 9.779944 11.619046 3.482953 8.843878 48 H 4.827375 7.962374 10.164530 3.483763 7.219879 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166907 3.064928 1.389943 3.842432 4.483206 17 C 3.537178 3.649800 1.392184 3.572267 4.870703 18 C 3.659717 4.396526 5.859855 4.258646 2.213768 19 C 4.437187 4.369028 2.443129 4.853576 5.815362 20 C 4.711232 4.804662 2.431639 4.632960 6.125346 21 C 4.792986 2.523421 3.431652 5.994496 5.375220 22 C 3.902108 4.471736 6.136368 4.769362 2.429430 23 C 5.049563 5.067013 2.784050 5.158034 6.496367 24 C 4.918913 5.538040 6.991659 5.288676 3.573655 25 C 5.581909 3.463647 3.998927 6.491362 6.156188 26 C 6.147537 6.640120 8.275362 6.579029 4.716043 27 C 5.191281 5.842334 7.011898 5.292858 4.107537 28 C 7.333624 7.783436 9.376172 7.637249 5.959759 29 C 6.549446 7.112641 8.277406 6.556579 5.489250 30 C 7.510468 7.994362 9.381563 7.631559 6.287112 31 C 8.882113 9.323329 10.679003 8.929396 7.695619 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167201 2.623856 34 H 2.715529 1.085537 2.893331 4.193910 3.012358 35 H 2.152612 4.158874 3.519302 1.086965 2.718532 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217453 2.426806 2.678850 3.754485 3.735692 39 H 3.715924 3.897553 2.124791 3.557363 4.884523 40 H 5.154605 5.039806 3.415750 5.645324 6.465172 41 H 5.586179 5.717898 3.413973 5.322744 6.973964 42 H 4.943874 2.859311 3.756692 6.230361 5.514568 43 H 4.933717 5.328016 7.129716 5.814387 3.485412 44 H 6.436312 4.443281 4.780872 7.211966 7.010661 45 H 6.334648 6.776685 8.535269 6.906658 4.843735 46 H 4.536222 5.281557 6.177540 4.507768 3.699361 47 H 8.271498 8.665108 10.352909 8.619740 6.853691 48 H 7.009061 7.573932 8.532514 6.864870 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617186 6.742947 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080575 2.420807 0.000000 21 C 3.408840 4.183393 6.832191 4.136886 4.805307 22 C 6.630146 7.218194 1.368531 7.983893 8.491539 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713640 1.466523 9.229006 9.082041 25 C 4.524886 4.138689 7.343689 5.119431 4.769645 26 C 9.089202 9.062417 2.503048 10.450099 10.429771 27 C 8.086082 7.495257 2.473957 9.374106 8.860124 28 C 10.280450 10.050631 3.768628 11.631400 11.428047 29 C 9.401569 8.657376 3.750135 10.671010 10.009255 30 C 10.425307 9.874078 4.258831 11.736598 11.242185 31 C 11.767856 11.088256 5.685659 13.063110 12.444230 32 H 2.762136 3.828114 4.305725 3.979551 4.794002 33 H 4.117597 4.453681 3.625864 5.440117 5.704315 34 H 2.948121 4.201324 4.645769 4.234730 5.203376 35 H 4.561415 3.783852 4.042496 5.577348 4.943067 36 H 3.386622 2.934394 5.317670 4.161614 3.785813 37 H 4.563277 4.567142 4.301561 5.516589 5.516053 38 H 3.950532 2.846108 4.892413 4.996622 4.154610 39 H 3.342941 1.079637 6.516710 3.859828 2.142817 40 H 2.146574 3.859063 8.636195 1.078875 3.402707 41 H 3.828666 2.159468 8.837172 3.391242 1.079588 42 H 3.350051 4.695219 7.061154 4.014581 5.210176 43 H 7.542382 8.249845 2.210084 8.887741 9.511554 44 H 5.392714 4.652202 8.082077 5.858657 5.164944 45 H 9.207336 9.450312 2.733278 10.574919 10.795529 46 H 7.330104 6.545209 2.659114 8.569856 7.894882 47 H 11.206176 11.074283 4.641329 12.567730 12.451905 48 H 9.742633 8.743295 4.614765 10.953815 10.057185 21 22 23 24 25 21 C 0.000000 22 C 6.791864 0.000000 23 C 4.761720 8.799869 0.000000 24 C 7.889534 2.532270 9.736536 0.000000 25 C 2.086654 7.655513 5.204229 8.115849 0.000000 26 C 8.910517 3.019376 11.032947 1.398951 9.210057 27 C 8.126278 3.764531 9.687869 1.398626 8.015458 28 C 9.991301 4.399002 12.128456 2.417414 10.087903 29 C 9.296266 4.943701 10.913576 2.418030 9.005889 30 C 10.170444 5.203059 12.078930 2.792511 9.998644 31 C 11.424621 6.606479 13.343492 4.219358 11.110402 32 H 4.767746 4.222084 4.827326 5.677455 5.908662 33 H 3.239189 3.779427 6.088763 4.654261 3.879716 34 H 2.642706 4.402576 5.188255 5.930581 4.126457 35 H 6.314919 4.844165 5.705680 4.822745 6.493034 36 H 5.973242 5.788576 4.299574 6.342459 6.424439 37 H 6.864147 4.693252 5.910811 5.330197 7.509998 38 H 3.744627 5.589147 5.043355 5.593853 3.222441 39 H 4.669756 7.182494 3.363348 7.317093 4.217476 40 H 4.587823 8.500858 2.156269 9.957272 5.816615 41 H 5.637105 9.353545 2.136792 9.739862 5.278682 42 H 1.077124 6.819346 4.894596 8.231718 3.143079 43 H 7.507784 1.076271 9.767095 2.938355 8.439194 44 H 3.127449 8.503150 5.729782 8.726142 1.077030 45 H 9.005106 2.721335 11.277835 2.156388 9.523307 46 H 7.544239 4.025671 8.785887 2.139168 7.330740 47 H 10.825834 5.057558 13.115269 3.397043 10.980341 48 H 9.665370 5.881905 11.063395 3.397907 9.161321 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709407 2.447036 2.447018 1.426848 32 H 6.799313 6.116873 8.060032 7.491155 8.366732 33 H 5.700751 4.999852 6.808065 6.231127 7.041221 34 H 6.923269 6.443541 8.159254 7.755399 8.531052 35 H 6.172940 4.573609 7.098111 5.754567 6.922973 36 H 7.650959 6.267276 8.691225 7.496012 8.627373 37 H 6.514682 5.462709 7.588414 6.702707 7.674085 38 H 6.891074 5.291575 7.754838 6.369158 7.531029 39 H 8.694441 6.920937 9.574779 7.990948 9.265908 40 H 11.121575 10.208007 12.351342 11.532238 12.544069 41 H 11.112942 9.385112 12.036468 10.454479 11.740926 42 H 9.187542 8.623246 10.347505 9.848533 10.652794 43 H 2.910404 4.307464 4.243387 5.305601 5.282747 44 H 9.823206 8.485867 10.599518 9.368180 10.394101 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763457 0.000000 33 H 8.358966 3.320345 0.000000 34 H 9.900634 2.562844 1.772888 0.000000 35 H 8.158430 3.051447 4.241240 4.684684 0.000000 36 H 9.896328 2.503581 4.718175 4.514445 1.770872 37 H 8.971566 2.478921 4.893476 4.822193 1.768347 38 H 8.703055 4.021760 2.542105 3.481319 3.451792 39 H 10.411908 4.275020 4.487696 4.651914 3.447644 40 H 13.897053 4.515765 6.118436 4.701824 6.460985 41 H 12.878465 5.762696 6.552192 6.205032 5.489065 42 H 11.953128 4.685804 3.631679 2.541025 6.706765 43 H 6.615914 5.155746 4.595145 5.162672 5.902279 44 H 11.418297 6.842989 4.766718 5.174416 7.102110 45 H 4.570566 6.835333 5.862868 6.895592 6.658294 46 H 4.585395 5.543561 4.556025 5.982306 3.686171 47 H 2.667185 8.938087 7.672452 8.974717 8.124923 48 H 2.667296 8.013399 6.747007 8.315297 5.951587 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932994 4.791241 0.000000 39 H 3.055468 4.604984 2.384971 0.000000 40 H 4.984553 6.186016 5.968015 4.938624 0.000000 41 H 4.434148 6.199482 4.709917 2.494029 4.285751 42 H 6.207905 6.989127 4.556781 5.337869 4.230123 43 H 6.830525 5.666491 6.564175 8.234035 9.338820 44 H 7.101548 8.264565 3.739653 4.574151 6.584480 45 H 7.985966 6.764639 7.383949 9.193947 11.159271 46 H 5.410261 4.810020 4.430514 5.916652 9.453728 47 H 9.686085 8.518058 8.764792 10.624364 13.251048 48 H 7.716478 7.080969 6.490612 7.973125 11.870852 41 42 43 44 45 41 H 0.000000 42 H 6.128117 0.000000 43 H 10.392407 7.465872 0.000000 44 H 5.474069 4.155701 9.290454 0.000000 45 H 11.551913 9.162565 2.247676 10.213741 0.000000 46 H 8.373015 8.100855 4.774998 7.773719 4.281633 47 H 13.082134 11.137137 4.691928 11.499634 2.448973 48 H 10.396447 10.303173 6.323589 9.414932 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474473 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899113 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650047604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251852721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003136 -0.000002109 2 9 0.000000336 -0.000003466 -0.000000888 3 9 0.000000199 -0.000000143 -0.000000574 4 8 -0.000000251 0.000001389 0.000000649 5 7 -0.000000261 -0.000001621 0.000003044 6 7 0.000000301 0.000000185 -0.000001214 7 7 -0.000001613 -0.000000864 0.000003069 8 7 -0.000001690 -0.000003024 0.000004370 9 7 -0.000000453 0.000005111 0.000000496 10 6 0.000000199 -0.000000419 -0.000000078 11 6 0.000000446 -0.000000445 -0.000001762 12 6 -0.000000132 -0.000001923 0.000001390 13 6 0.000000048 -0.000000194 -0.000000218 14 6 0.000000712 0.000000939 -0.000003202 15 6 0.000000676 -0.000001243 -0.000001850 16 6 0.000000151 -0.000001912 -0.000000347 17 6 -0.000000150 0.000001348 0.000000039 18 6 0.000000215 -0.000000418 -0.000001578 19 6 0.000000321 -0.000001833 -0.000000743 20 6 -0.000000142 0.000001400 0.000000005 21 6 -0.000000584 -0.000002626 0.000004142 22 6 0.000000696 -0.000002722 -0.000001652 23 6 0.000000100 -0.000000119 -0.000000656 24 6 0.000000226 0.000000639 -0.000000931 25 6 -0.000000234 0.000000322 0.000006274 26 6 0.000000144 -0.000000130 -0.000001018 27 6 -0.000000055 0.000002429 -0.000000513 28 6 0.000000029 0.000001045 -0.000000435 29 6 -0.000000351 0.000003549 -0.000000184 30 6 -0.000000138 0.000002956 -0.000000255 31 6 -0.000000062 0.000004135 0.000000115 32 1 0.000000670 -0.000001888 -0.000002428 33 1 -0.000000331 -0.000001606 0.000001689 34 1 0.000000014 -0.000003317 0.000000769 35 1 0.000000480 0.000002236 -0.000002625 36 1 0.000000678 0.000001329 -0.000003257 37 1 0.000000995 0.000000745 -0.000004515 38 1 -0.000000539 0.000001474 0.000001933 39 1 -0.000000241 0.000002587 0.000000450 40 1 0.000000420 -0.000003102 -0.000001075 41 1 -0.000000186 0.000002706 0.000000202 42 1 -0.000000483 -0.000004369 0.000003165 43 1 0.000000644 -0.000003394 -0.000001638 44 1 -0.000001494 0.000000305 0.000006275 45 1 0.000000404 -0.000001486 -0.000001346 46 1 -0.000000023 0.000002945 -0.000000481 47 1 0.000000172 0.000000569 -0.000000645 48 1 -0.000000321 0.000005054 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000106 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= 4.32D-11 DEPred=-3.70D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.86627136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.77376. Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R29 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61002 0.00000 -0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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D119 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.908211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568478 2.601289 2 9 0 -3.556830 -0.948623 1.732526 3 9 0 -6.924175 -0.956233 -1.508420 4 8 0 -0.782466 0.317862 -1.213072 5 7 0 -2.185507 1.986131 0.811764 6 7 0 1.563808 -1.043255 0.235927 7 7 0 -1.977164 2.728113 -0.296807 8 7 0 -3.799971 3.456479 0.806327 9 7 0 8.661251 0.770487 -1.745171 10 6 0 -1.503146 -0.183677 -0.114885 11 6 0 -0.863791 -1.545507 0.272729 12 6 0 -1.377433 0.813515 1.056457 13 6 0 -2.968400 -0.395094 -0.486709 14 6 0 -0.773885 -2.473140 -0.935642 15 6 0 0.492088 -1.363916 0.888198 16 6 0 -3.929418 -0.769886 0.444912 17 6 0 -3.407409 -0.218022 -1.795943 18 6 0 2.656643 -0.934461 1.064372 19 6 0 -5.260752 -0.964999 0.137155 20 6 0 -4.734541 -0.403551 -2.158098 21 6 0 -3.281045 2.423680 1.445410 22 6 0 2.397080 -1.182615 2.384949 23 6 0 -5.637967 -0.774183 -1.179988 24 6 0 3.953439 -0.572926 0.482735 25 6 0 -2.970371 3.596939 -0.251961 26 6 0 5.120797 -0.537381 1.252848 27 6 0 4.031237 -0.254655 -0.876973 28 6 0 6.331899 -0.191524 0.686085 29 6 0 5.237736 0.091863 -1.455179 30 6 0 6.396811 0.125707 -0.674834 31 6 0 7.646044 0.481604 -1.265301 32 1 0 -1.518439 -1.986328 1.025273 33 1 0 -0.334406 1.113622 1.139815 34 1 0 -1.701161 0.378220 1.996727 35 1 0 -0.098823 -2.050053 -1.675089 36 1 0 -1.754764 -2.608257 -1.388290 37 1 0 -0.394650 -3.447283 -0.632358 38 1 0 -1.022499 1.255014 -1.303309 39 1 0 -2.679160 0.066371 -2.540516 40 1 0 -5.972090 -1.251203 0.896141 41 1 0 -5.068079 -0.265312 -3.175523 42 1 0 -3.649166 1.970928 2.350783 43 1 0 3.071653 -1.160865 3.223302 44 1 0 -3.091760 4.355835 -1.006504 45 1 0 5.088263 -0.786899 2.303834 46 1 0 3.129396 -0.282525 -1.469869 47 1 0 7.228759 -0.167782 1.287746 48 1 0 5.289342 0.337080 -2.506082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521020 4.240003 6.279423 0.000000 5 N 4.941992 3.367656 6.041170 2.975165 0.000000 6 N 2.557707 5.335700 8.665805 3.075262 4.854496 7 N 5.853867 4.486861 6.286122 2.841857 1.350139 8 N 7.008950 4.507980 5.881389 4.799398 2.183677 9 N 9.329282 12.819173 15.682574 9.469518 11.210168 10 C 3.787840 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344131 2.384609 3.809194 12 C 3.544504 2.883049 6.362150 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822974 14 C 3.954004 4.145847 6.360436 2.804769 4.993115 15 C 1.743645 4.156813 7.804547 2.977952 4.289309 16 C 5.209064 1.352301 3.580335 3.719599 3.281986 17 C 6.196671 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249310 9.920273 4.310746 5.660396 19 C 6.519252 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127034 4.585655 21 C 5.786135 3.395721 5.781118 4.212469 1.339089 22 C 1.710648 5.994118 10.104226 5.030576 5.789297 23 C 7.460991 3.583894 1.339904 4.976901 4.848287 24 C 3.971890 7.622812 11.064995 5.108626 6.659106 25 C 6.973071 4.994422 6.159759 4.057463 2.083801 26 C 4.693866 8.700599 12.364522 6.454511 7.742400 27 C 4.962488 8.054181 10.995999 4.859266 6.820620 28 C 6.064791 9.972722 13.458237 7.381088 8.792279 29 C 6.276922 9.412144 12.207106 6.029305 7.989482 30 C 6.749111 10.296822 13.390823 7.201989 8.906590 31 C 8.172086 11.684900 14.643011 8.430262 10.160571 32 H 2.789240 2.394175 6.058274 3.295624 4.033732 33 H 3.239423 3.871456 7.397466 2.523899 2.072550 34 H 3.183862 2.296480 6.430140 3.339230 2.055263 35 H 4.385284 4.978232 6.914453 2.507559 5.179717 36 H 4.821287 3.967533 5.428299 3.088404 5.112160 37 H 3.909517 4.672832 7.043260 3.829353 5.900394 38 H 5.132319 4.527157 6.305670 0.971603 2.522034 39 H 6.390083 4.478773 4.486769 2.328692 3.894477 40 H 6.937030 2.573825 2.602957 5.817469 4.982535 41 H 8.298028 5.180707 2.588764 4.749503 5.410792 42 H 5.647611 2.985724 5.847000 4.863297 2.123937 43 H 2.442975 6.797371 11.061087 6.059891 6.584590 44 H 7.926630 5.987975 6.569429 4.656258 3.121360 45 H 4.423412 8.665458 12.603992 6.932141 7.926140 46 H 4.890312 7.443429 10.076193 3.965990 6.212958 47 H 6.762499 10.822960 14.448036 8.406525 9.669245 48 H 7.097245 9.893108 12.322256 6.207986 8.342712 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024463 2.251677 0.000000 9 N 7.588682 10.913566 13.000259 0.000000 10 C 3.204396 2.955725 4.401678 10.338435 0.000000 11 C 2.479284 4.452841 5.824581 10.008105 1.553576 12 C 3.573760 2.420059 3.593955 10.422386 1.543451 13 C 4.635000 3.282229 4.147055 11.755470 1.526407 14 C 2.980261 5.376710 6.881281 10.009907 2.539114 15 C 1.294938 4.924037 6.454818 8.844519 2.525886 16 C 5.503993 4.073995 4.243764 12.872224 2.558087 17 C 5.433462 3.601766 4.519720 12.109182 2.540344 18 C 1.375662 6.061305 7.812477 6.845121 4.388414 19 C 6.825724 4.960781 4.704374 14.155467 3.846244 20 C 6.768292 4.568900 4.955912 13.453480 3.829488 21 C 6.079070 2.197296 1.320752 12.471218 3.520477 22 C 2.309125 6.451327 7.900423 7.753214 4.739073 23 C 7.344575 5.142719 5.022169 14.393508 4.310439 24 C 2.447950 6.832027 8.743922 5.378830 5.502998 25 C 6.506014 1.320352 1.352012 12.062882 4.057659 26 C 3.733927 7.965296 9.784191 4.820108 6.772919 27 C 2.819333 6.733080 8.828013 4.820966 5.587058 28 C 4.864440 8.861765 10.769269 3.501764 7.875884 29 C 4.200723 7.768295 9.905311 3.502154 6.878358 30 C 5.055084 8.777179 10.828769 2.586319 7.925818 31 C 6.447672 9.929295 12.006364 1.159471 9.245201 32 H 3.318539 4.917751 5.905715 10.904195 2.133013 33 H 3.012034 2.714612 4.196466 9.453186 2.150165 34 H 3.972535 3.295220 3.911231 11.024303 2.194048 35 H 2.725796 5.315891 7.083630 9.203219 2.808864 36 H 4.012510 5.451388 6.766109 10.956123 2.750174 37 H 3.220067 6.383765 7.831217 10.051730 3.485350 38 H 3.786855 2.023475 4.124484 9.705927 1.926968 39 H 5.190635 3.551323 4.893915 11.390051 2.707253 40 H 7.567621 5.763463 5.185406 15.006612 4.704598 41 H 7.498340 5.177002 5.595976 13.842445 4.699245 42 H 6.382242 3.221592 2.148243 13.029361 3.915003 43 H 3.348409 7.280513 8.624433 7.723953 5.746928 44 H 7.236582 2.096538 2.144005 12.309899 4.891406 45 H 4.094354 8.308965 9.962403 5.620154 7.047039 46 H 2.437112 6.042927 8.196179 5.637911 4.827650 47 H 5.827902 9.779879 11.618946 3.482954 8.843856 48 H 4.827374 7.962414 10.164561 3.483762 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842446 4.483201 17 C 3.537176 3.649802 1.392184 3.572271 4.870705 18 C 3.659718 4.396505 5.859853 4.258652 2.213768 19 C 4.437188 4.369027 2.443129 4.853592 5.815357 20 C 4.711230 4.804663 2.431639 4.632968 6.125347 21 C 4.792989 2.523421 3.431663 5.994506 5.375211 22 C 3.902108 4.471731 6.136366 4.769360 2.429429 23 C 5.049563 5.067013 2.784050 5.158047 6.496365 24 C 4.918915 5.538011 6.991659 5.288686 3.573656 25 C 5.581910 3.463648 3.998929 6.491365 6.156189 26 C 6.147540 6.640067 8.275350 6.579053 4.716045 27 C 5.191282 5.842332 7.011914 5.292855 4.107537 28 C 7.333627 7.783384 9.376163 7.637273 5.959760 29 C 6.549449 7.112633 8.277423 6.556580 5.489251 30 C 7.510471 7.994331 9.381567 7.631574 6.287114 31 C 8.882117 9.323296 10.679008 8.929412 7.695621 32 H 1.090509 2.803565 2.630685 2.153261 2.109125 33 H 2.846586 1.088539 3.443795 4.167196 2.623851 34 H 2.715526 1.085537 2.893331 4.193910 3.012344 35 H 2.152612 4.158871 3.519320 1.086965 2.718529 36 H 2.163852 4.222285 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995155 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754479 3.735702 39 H 3.715921 3.897555 2.124791 3.557360 4.884529 40 H 5.154607 5.039805 3.415750 5.645342 6.465166 41 H 5.586177 5.717900 3.413973 5.322750 6.973967 42 H 4.943879 2.859310 3.756709 6.230374 5.514556 43 H 4.933716 5.328017 7.129714 5.814383 3.485412 44 H 6.436312 4.443282 4.780871 7.211966 7.010664 45 H 6.334652 6.776614 8.535248 6.906692 4.843737 46 H 4.536223 5.281584 6.177572 4.507749 3.699362 47 H 8.271502 8.665043 10.352893 8.619770 6.853693 48 H 7.009063 7.573939 8.532540 6.864863 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742953 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408848 4.183410 6.832162 4.136896 4.805325 22 C 6.630134 7.218198 1.368531 7.983880 8.491539 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885408 7.713651 1.466523 9.229002 9.082053 25 C 4.524882 4.138696 7.343678 5.119427 4.769651 26 C 9.089182 9.062418 2.503048 10.450082 10.429773 27 C 8.086091 7.495285 2.473957 9.374119 8.860153 28 C 10.280433 10.050636 3.768628 11.631386 11.428055 29 C 9.401578 8.657406 3.750136 10.671023 10.009288 30 C 10.425303 9.874096 4.258832 11.736599 11.242206 31 C 11.767853 11.088277 5.685660 13.063113 12.444255 32 H 2.762132 3.828103 4.305725 3.979545 4.793991 33 H 4.117596 4.453683 3.625840 5.440117 5.704317 34 H 2.948119 4.201325 4.645737 4.234730 5.203377 35 H 4.561435 3.783872 4.042497 5.577373 4.943092 36 H 3.386644 2.934389 5.317674 4.161638 3.785816 37 H 4.563283 4.567141 4.301576 5.516597 5.516053 38 H 3.950529 2.846106 4.892423 4.996618 4.154607 39 H 3.342941 1.079637 6.516723 3.859828 2.142817 40 H 2.146574 3.859062 8.636183 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350067 4.695240 7.061117 4.014602 5.210201 43 H 7.542368 8.249850 2.210084 8.887724 9.511554 44 H 5.392707 4.652205 8.082072 5.858648 5.164945 45 H 9.207304 9.450303 2.733279 10.574891 10.795521 46 H 7.330128 6.545251 2.659115 8.569883 7.894924 47 H 11.206151 11.074282 4.641329 12.567709 12.451907 48 H 9.742652 8.743335 4.614765 10.953839 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761735 8.799862 0.000000 24 C 7.889496 2.532270 9.736540 0.000000 25 C 2.086654 7.655518 5.204229 8.115830 0.000000 26 C 8.910439 3.019373 11.032941 1.398951 9.209997 27 C 8.126279 3.764533 9.687891 1.398626 8.015480 28 C 9.991224 4.398999 12.128454 2.417414 10.087844 29 C 9.296258 4.943703 10.913600 2.418030 9.005904 30 C 10.170399 5.203059 12.078943 2.792512 9.998619 31 C 11.424574 6.606479 13.343508 4.219359 11.110375 32 H 4.767752 4.222080 4.827317 5.677456 5.908663 33 H 3.239185 3.779429 6.088764 4.654226 3.879718 34 H 2.642705 4.402557 5.188255 5.930544 4.126456 35 H 6.314930 4.844160 5.705707 4.822752 6.493043 36 H 5.973255 5.788575 4.299591 6.342467 6.424437 37 H 6.864153 4.693253 5.910815 5.330220 7.510000 38 H 3.744632 5.589168 5.043352 5.593860 3.222445 39 H 4.669773 7.182506 3.363347 7.317111 4.217487 40 H 4.587829 8.500839 2.156269 9.957263 5.816608 41 H 5.637126 9.353549 2.136792 9.739880 5.278690 42 H 1.077124 6.819318 4.894620 8.231671 3.143079 43 H 7.507772 1.076271 9.767086 2.938355 8.439206 44 H 3.127449 8.503161 5.729777 8.726130 1.077030 45 H 9.005000 2.721329 11.277818 2.156389 9.523219 46 H 7.544280 4.025676 8.785922 2.139168 7.330805 47 H 10.825734 5.057554 13.115261 3.397043 10.980258 48 H 9.665388 5.881907 11.063431 3.397907 9.161364 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700687 4.999846 6.808003 6.231112 7.041180 34 H 6.923207 6.443529 8.159194 7.755382 8.531012 35 H 6.172959 4.573602 7.098130 5.754565 6.922984 36 H 7.650979 6.267272 8.691246 7.496011 8.627384 37 H 6.514729 5.462709 7.588460 6.702713 7.674113 38 H 6.891060 5.291607 7.754826 6.369185 7.531034 39 H 8.694450 6.920973 9.574792 7.990985 9.265935 40 H 11.121552 10.208016 12.351323 11.532247 12.544065 41 H 11.112951 9.385147 12.036484 10.454519 11.740956 42 H 9.187455 8.623237 10.347419 9.848515 10.652740 43 H 2.910398 4.307468 4.243383 5.305604 5.282747 44 H 9.823153 8.485899 10.599466 9.368205 10.394083 45 H 1.080690 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358924 3.320352 0.000000 34 H 9.900594 2.562850 1.772888 0.000000 35 H 8.158442 3.051447 4.241229 4.684681 0.000000 36 H 9.896341 2.503584 4.718168 4.514450 1.770872 37 H 8.971596 2.478918 4.893473 4.822192 1.768348 38 H 8.703059 4.021760 2.542109 3.481321 3.451792 39 H 10.411937 4.275009 4.487699 4.651915 3.447660 40 H 13.897050 4.515760 6.118435 4.701823 6.461010 41 H 12.878499 5.762684 6.552194 6.205033 5.489090 42 H 11.953071 4.685814 3.631673 2.541023 6.706778 43 H 6.615914 5.155741 4.595155 5.162657 5.902272 44 H 11.418278 6.842988 4.766721 5.174416 7.102118 45 H 4.570566 6.835338 5.862786 6.895512 6.658321 46 H 4.585395 5.543559 4.556051 5.982320 3.686146 47 H 2.667185 8.938091 7.672376 8.974644 8.124948 48 H 2.667297 8.013400 6.747009 8.315294 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932975 4.791239 0.000000 39 H 3.055449 4.604978 2.384969 0.000000 40 H 4.984582 6.186025 5.968011 4.938623 0.000000 41 H 4.434145 6.199481 4.709914 2.494029 4.285751 42 H 6.207927 6.989136 4.556787 5.337889 4.230141 43 H 6.830522 5.666488 6.564203 8.234049 9.338797 44 H 7.101542 8.264565 3.739656 4.574159 6.584469 45 H 7.985996 6.764702 7.383921 9.193947 11.159237 46 H 5.410241 4.809992 4.430575 5.916700 9.453750 47 H 9.686112 8.518115 8.764768 10.624372 13.251021 48 H 7.716469 7.080961 6.490654 7.973173 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392411 7.465844 0.000000 44 H 5.474073 4.155702 9.290473 0.000000 45 H 11.551912 9.162449 2.247662 10.213658 0.000000 46 H 8.373061 8.100885 4.775005 7.773794 4.281633 47 H 13.082144 11.137027 4.691921 11.499556 2.448972 48 H 10.396498 10.303180 6.323593 9.414988 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651310852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253116102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3336 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3335 2782. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003245 -0.000001994 2 9 0.000000412 -0.000003482 -0.000000790 3 9 0.000000181 -0.000000131 -0.000000623 4 8 -0.000000225 0.000001398 0.000000638 5 7 -0.000000545 -0.000001698 0.000003076 6 7 0.000000304 0.000000027 -0.000001376 7 7 -0.000001052 -0.000000427 0.000003737 8 7 -0.000001295 -0.000002607 0.000004964 9 7 -0.000000447 0.000005060 0.000000516 10 6 -0.000000053 -0.000000323 0.000000064 11 6 0.000000471 -0.000000689 -0.000001876 12 6 -0.000000196 -0.000001957 0.000001343 13 6 0.000000081 -0.000000266 -0.000000151 14 6 0.000000669 0.000001050 -0.000003159 15 6 0.000000478 -0.000001070 -0.000001848 16 6 0.000000249 -0.000001834 -0.000000724 17 6 -0.000000148 0.000001373 0.000000073 18 6 0.000000417 -0.000000597 -0.000001322 19 6 0.000000236 -0.000001860 -0.000000768 20 6 -0.000000020 0.000001446 -0.000000035 21 6 -0.000000666 -0.000002859 0.000003721 22 6 0.000000510 -0.000002444 -0.000001698 23 6 0.000000079 -0.000000195 -0.000000411 24 6 0.000000148 0.000000610 -0.000000960 25 6 -0.000000856 -0.000000313 0.000005557 26 6 0.000000223 -0.000000170 -0.000001001 27 6 -0.000000074 0.000002530 -0.000000494 28 6 0.000000084 0.000001040 -0.000000498 29 6 -0.000000297 0.000003592 -0.000000217 30 6 -0.000000168 0.000002894 -0.000000167 31 6 -0.000000053 0.000004223 0.000000061 32 1 0.000000710 -0.000001852 -0.000002451 33 1 -0.000000309 -0.000001646 0.000001634 34 1 0.000000031 -0.000003218 0.000000771 35 1 0.000000477 0.000002229 -0.000002631 36 1 0.000000679 0.000001311 -0.000003254 37 1 0.000001015 0.000000726 -0.000004511 38 1 -0.000000512 0.000001486 0.000001919 39 1 -0.000000247 0.000002593 0.000000435 40 1 0.000000446 -0.000003098 -0.000001087 41 1 -0.000000213 0.000002705 0.000000171 42 1 -0.000000461 -0.000004327 0.000003103 43 1 0.000000586 -0.000003394 -0.000001674 44 1 -0.000001491 0.000000367 0.000006280 45 1 0.000000400 -0.000001521 -0.000001339 46 1 -0.000000041 0.000002961 -0.000000491 47 1 0.000000145 0.000000539 -0.000000659 48 1 -0.000000323 0.000005064 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000001869 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 0.000000040 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -5.32D-11 DEPred=-3.91D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.51491479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-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 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94791 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 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0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 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 0.000019 0.000004 NO Predicted change in Energy=-1.010116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568439 2.601303 2 9 0 -3.556840 -0.948633 1.732520 3 9 0 -6.924164 -0.956240 -1.508449 4 8 0 -0.782459 0.317870 -1.213055 5 7 0 -2.185521 1.986130 0.811774 6 7 0 1.563812 -1.043258 0.235932 7 7 0 -1.977169 2.728116 -0.296793 8 7 0 -3.799995 3.456467 0.806322 9 7 0 8.661252 0.770459 -1.745194 10 6 0 -1.503146 -0.183674 -0.114874 11 6 0 -0.863788 -1.545502 0.272742 12 6 0 -1.377444 0.813517 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473136 -0.935628 15 6 0 0.492091 -1.363906 0.888208 16 6 0 -3.929420 -0.769892 0.444904 17 6 0 -3.407398 -0.218017 -1.795945 18 6 0 2.656647 -0.934452 1.064376 19 6 0 -5.260752 -0.965008 0.137138 20 6 0 -4.734527 -0.403548 -2.158109 21 6 0 -3.281070 2.423669 1.445408 22 6 0 2.397084 -1.182583 2.384957 23 6 0 -5.637958 -0.774187 -1.180007 24 6 0 3.953443 -0.572926 0.482732 25 6 0 -2.970380 3.596939 -0.251953 26 6 0 5.120807 -0.537401 1.252837 27 6 0 4.031233 -0.254642 -0.876973 28 6 0 6.331908 -0.191550 0.686069 29 6 0 5.237732 0.091869 -1.455184 30 6 0 6.396814 0.125693 -0.674848 31 6 0 7.646045 0.481583 -1.265320 32 1 0 -1.518435 -1.986323 1.025287 33 1 0 -0.334420 1.113628 1.139835 34 1 0 -1.701177 0.378219 1.996738 35 1 0 -0.098824 -2.050047 -1.675079 36 1 0 -1.754761 -2.608261 -1.388272 37 1 0 -0.394639 -3.447277 -0.632344 38 1 0 -1.022492 1.255022 -1.303291 39 1 0 -2.679145 0.066381 -2.540513 40 1 0 -5.972093 -1.251217 0.896117 41 1 0 -5.068058 -0.265306 -3.175536 42 1 0 -3.649199 1.970912 2.350774 43 1 0 3.071656 -1.160817 3.223310 44 1 0 -3.091764 4.355837 -1.006494 45 1 0 5.088277 -0.786932 2.303821 46 1 0 3.129388 -0.282498 -1.469862 47 1 0 7.228773 -0.167825 1.287723 48 1 0 5.289332 0.337095 -2.506086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431876 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521003 4.240004 6.279422 0.000000 5 N 4.941975 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075260 4.854512 7 N 5.853845 4.486865 6.286123 2.841858 1.350139 8 N 7.008936 4.507978 5.881375 4.799395 2.183677 9 N 9.329282 12.819187 15.682561 9.469514 11.210193 10 C 3.787831 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120855 6.344133 2.384610 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804774 4.993115 15 C 1.743645 4.156821 7.804550 2.977946 4.289311 16 C 5.209070 1.352301 3.580335 3.719599 3.281986 17 C 6.196669 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249323 9.920274 4.310737 5.660406 19 C 6.519261 2.334272 2.339866 4.850144 4.315251 20 C 7.350514 4.101348 2.349901 4.127034 4.585651 21 C 5.786124 3.395718 5.781106 4.212466 1.339089 22 C 1.710648 5.994132 10.104231 5.030561 5.789293 23 C 7.460998 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622826 11.064992 5.108618 6.659122 25 C 6.973052 4.994426 6.159758 4.057463 2.083800 26 C 4.693867 8.700619 12.364524 6.454508 7.742427 27 C 4.962487 8.054187 10.995987 4.859255 6.820628 28 C 6.064792 9.972741 13.458235 7.381084 8.792309 29 C 6.276921 9.412152 12.207091 6.029296 7.989494 30 C 6.749112 10.296835 13.390814 7.201983 8.906612 31 C 8.172087 11.684914 14.643000 8.430257 10.160595 32 H 2.789245 2.394175 6.058283 3.295625 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183852 2.296483 6.430141 3.339230 2.055263 35 H 4.385292 4.978224 6.914437 2.507560 5.179717 36 H 4.821293 3.967518 5.428290 3.088416 5.112160 37 H 3.909530 4.672828 7.043261 3.829356 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937043 2.573825 2.602958 5.817469 4.982535 41 H 8.298029 5.180707 2.588763 4.749503 5.410787 42 H 5.647605 2.985717 5.846983 4.863293 2.123937 43 H 2.442976 6.797384 11.061094 6.059873 6.584580 44 H 7.926608 5.987979 6.569430 4.656258 3.121360 45 H 4.423413 8.665482 12.604000 6.932139 7.926173 46 H 4.890310 7.443429 10.076176 3.965973 6.212954 47 H 6.762500 10.822982 14.448037 8.406523 9.669280 48 H 7.097244 9.893111 12.322235 6.207975 8.342718 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588682 10.913583 13.000290 0.000000 10 C 3.204401 2.955726 4.401675 10.338439 0.000000 11 C 2.479284 4.452842 5.824578 10.008104 1.553577 12 C 3.573777 2.420058 3.593955 10.422409 1.543450 13 C 4.635002 3.282231 4.147047 11.755468 1.526406 14 C 2.980254 5.376713 6.881275 10.009898 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073998 4.243758 12.872228 2.558087 17 C 5.433459 3.601765 4.519707 12.109169 2.540344 18 C 1.375662 6.061307 7.812489 6.845121 4.388414 19 C 6.825727 4.960784 4.704365 14.155466 3.846244 20 C 6.768289 4.568900 4.955897 13.453464 3.829487 21 C 6.079087 2.197296 1.320752 12.471251 3.520473 22 C 2.309125 6.451313 7.900421 7.753214 4.739068 23 C 7.344575 5.142720 5.022155 14.393498 4.310439 24 C 2.447950 6.832035 8.743941 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062903 4.057659 26 C 3.733926 7.965314 9.784225 4.820108 6.772925 27 C 2.819334 6.733080 8.828021 4.820966 5.587056 28 C 4.864439 8.861785 10.769306 3.501764 7.875890 29 C 4.200723 7.768299 9.905324 3.502154 6.878357 30 C 5.055084 8.777193 10.828796 2.586319 7.925821 31 C 6.447671 9.929311 12.006393 1.159471 9.245204 32 H 3.318538 4.917751 5.905711 10.904194 2.133013 33 H 3.012056 2.714609 4.196467 9.453215 2.150165 34 H 3.972554 3.295220 3.911232 11.024329 2.194048 35 H 2.725793 5.315891 7.083622 9.203212 2.808862 36 H 4.012506 5.451396 6.766102 10.956116 2.750177 37 H 3.220053 6.383767 7.831212 10.051711 3.485351 38 H 3.786855 2.023475 4.124481 9.705926 1.926969 39 H 5.190629 3.551321 4.893903 11.390033 2.707253 40 H 7.567626 5.763466 5.185398 15.006615 4.704597 41 H 7.498335 5.177000 5.595959 13.842422 4.699245 42 H 6.382262 3.221592 2.148243 13.029400 3.914998 43 H 3.348408 7.280492 8.624426 7.723953 5.746921 44 H 7.236591 2.096538 2.144005 12.309915 4.891406 45 H 4.094352 8.308989 9.962446 5.620155 7.047047 46 H 2.437113 6.042915 8.196171 5.637911 4.827643 47 H 5.827901 9.779905 11.618991 3.482953 8.843865 48 H 4.827374 7.962412 10.164566 3.483763 7.219893 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874830 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842438 4.483206 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396516 5.859854 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853584 5.815362 20 C 4.711233 4.804662 2.431639 4.632965 6.125347 21 C 4.792986 2.523421 3.431656 5.994500 5.375216 22 C 3.902108 4.471728 6.136365 4.769364 2.429430 23 C 5.049565 5.067012 2.784050 5.158041 6.496367 24 C 4.918914 5.538028 6.991659 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491366 6.156189 26 C 6.147539 6.640091 8.275354 6.579043 4.716044 27 C 5.191281 5.842342 7.011908 5.292853 4.107537 28 C 7.333626 7.783410 9.376167 7.637263 5.959760 29 C 6.549447 7.112646 8.277416 6.556576 5.489251 30 C 7.510470 7.994351 9.381566 7.631565 6.287113 31 C 8.882116 9.323318 10.679006 8.929403 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623854 34 H 2.715527 1.085537 2.893331 4.193909 3.012352 35 H 2.152612 4.158873 3.519310 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754484 3.735695 39 H 3.715923 3.897553 2.124791 3.557363 4.884525 40 H 5.154608 5.039805 3.415750 5.645333 6.465171 41 H 5.586180 5.717899 3.413973 5.322749 6.973966 42 H 4.943875 2.859311 3.756698 6.230366 5.514562 43 H 4.933716 5.328009 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010662 45 H 6.334650 6.776642 8.535255 6.906679 4.843736 46 H 4.536222 5.281585 6.177560 4.507751 3.699362 47 H 8.271501 8.665072 10.352899 8.619758 6.853692 48 H 7.009062 7.573948 8.532530 6.864860 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742948 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408841 4.183400 6.832177 4.136888 4.805313 22 C 6.630141 7.218194 1.368531 7.983888 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713644 1.466523 9.229005 9.082046 25 C 4.524885 4.138694 7.343681 5.119429 4.769648 26 C 9.089192 9.062415 2.503048 10.450091 10.429769 27 C 8.086090 7.495271 2.473957 9.374115 8.860138 28 C 10.280442 10.050630 3.768628 11.631394 11.428048 29 C 9.401576 8.657391 3.750135 10.671018 10.009270 30 C 10.425307 9.874085 4.258832 11.736600 11.242193 31 C 11.767857 11.088264 5.685660 13.063113 12.444240 32 H 2.762137 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625852 5.440117 5.704315 34 H 2.948121 4.201325 4.645754 4.234731 5.203377 35 H 4.561424 3.783861 4.042498 5.577359 4.943078 36 H 3.386632 2.934394 5.317673 4.161625 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350055 4.695227 7.061137 4.014587 5.210185 43 H 7.542375 8.249844 2.210084 8.887734 9.511552 44 H 5.392710 4.652204 8.082073 5.858651 5.164943 45 H 9.207319 9.450304 2.733278 10.574906 10.795522 46 H 7.330120 6.545232 2.659114 8.569873 7.894904 47 H 11.206163 11.074279 4.641329 12.567719 12.451902 48 H 9.742646 8.743315 4.614765 10.953829 10.057206 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761723 8.799866 0.000000 24 C 7.889518 2.532270 9.736538 0.000000 25 C 2.086654 7.655507 5.204229 8.115840 0.000000 26 C 8.910475 3.019375 11.032943 1.398951 9.210020 27 C 8.126290 3.764532 9.687880 1.398626 8.015480 28 C 9.991262 4.399001 12.128454 2.417414 10.087869 29 C 9.296274 4.943702 10.913588 2.418030 9.005908 30 C 10.170428 5.203060 12.078936 2.792512 9.998635 31 C 11.424605 6.606479 13.343500 4.219359 11.110394 32 H 4.767748 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779421 6.088763 4.654247 3.879716 34 H 2.642706 4.402562 5.188256 5.930566 4.126456 35 H 6.314924 4.844165 5.705692 4.822749 6.493040 36 H 5.973247 5.788577 4.299583 6.342463 6.424442 37 H 6.864150 4.693257 5.910816 5.330207 7.510001 38 H 3.744630 5.589149 5.043353 5.593854 3.222445 39 H 4.669763 7.182496 3.363348 7.317099 4.217483 40 H 4.587822 8.500851 2.156269 9.957270 5.816611 41 H 5.637112 9.353546 2.136792 9.739868 5.278686 42 H 1.077124 6.819328 4.894604 8.231698 3.143079 43 H 7.507770 1.076271 9.767091 2.938355 8.439188 44 H 3.127448 8.503146 5.729778 8.726136 1.077030 45 H 9.005044 2.721332 11.277825 2.156389 9.523248 46 H 7.544277 4.025674 8.785905 2.139168 7.330791 47 H 10.825780 5.057556 13.115263 3.397043 10.980290 48 H 9.665397 5.881906 11.063413 3.397907 9.161362 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060035 7.491155 8.366733 33 H 5.700716 4.999860 6.808033 6.231131 7.041207 34 H 6.923237 6.443543 8.159224 7.755399 8.531036 35 H 6.172953 4.573601 7.098123 5.754562 6.922978 36 H 7.650971 6.267271 8.691237 7.496008 8.627378 37 H 6.514709 5.462701 7.588439 6.702702 7.674096 38 H 6.891060 5.291595 7.754826 6.369176 7.531031 39 H 8.694441 6.920953 9.574781 7.990965 9.265918 40 H 11.121565 10.208014 12.351334 11.532245 12.544069 41 H 11.112943 9.385127 12.036472 10.454496 11.740937 42 H 9.187498 8.623253 10.347463 9.848536 10.652774 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823171 8.485894 10.599486 9.368205 10.394095 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358952 3.320348 0.000000 34 H 9.900620 2.562845 1.772888 0.000000 35 H 8.158435 3.051447 4.241236 4.684682 0.000000 36 H 9.896334 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822192 1.768347 38 H 8.703057 4.021760 2.542106 3.481320 3.451793 39 H 10.411919 4.275017 4.487696 4.651914 3.447651 40 H 13.897054 4.515766 6.118435 4.701825 6.460996 41 H 12.878478 5.762694 6.552192 6.205033 5.489076 42 H 11.953108 4.685807 3.631676 2.541024 6.706770 43 H 6.615915 5.155744 4.595141 5.162658 5.902278 44 H 11.418292 6.842989 4.766718 5.174416 7.102116 45 H 4.570566 6.835337 5.862818 6.895547 6.658312 46 H 4.585395 5.543559 4.556056 5.982325 3.686150 47 H 2.667186 8.938090 7.672410 8.974679 8.124939 48 H 2.667297 8.013399 6.747024 8.315307 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791241 0.000000 39 H 3.055463 4.604983 2.384970 0.000000 40 H 4.984565 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989129 4.556784 5.337877 4.230127 43 H 6.830526 5.666495 6.564179 8.234037 9.338811 44 H 7.101549 8.264567 3.739656 4.574156 6.584473 45 H 7.985986 6.764678 7.383924 9.193941 11.159256 46 H 5.410245 4.809993 4.430556 5.916677 9.453742 47 H 9.686102 8.518091 8.764772 10.624362 13.251036 48 H 7.716468 7.080954 6.490642 7.973148 11.870865 41 42 43 44 45 41 H 0.000000 42 H 6.128126 0.000000 43 H 10.392407 7.465851 0.000000 44 H 5.474070 4.155701 9.290450 0.000000 45 H 11.551909 9.162500 2.247669 10.213684 0.000000 46 H 8.373037 8.100887 4.775002 7.773777 4.281633 47 H 13.082134 11.137080 4.691924 11.499584 2.448973 48 H 10.396470 10.303193 6.323592 9.414980 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652360715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254165821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 941. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003426 -0.000002048 2 9 0.000000419 -0.000003463 -0.000000907 3 9 0.000000172 -0.000000137 -0.000000584 4 8 -0.000000198 0.000001346 0.000000600 5 7 -0.000000583 -0.000001923 0.000002992 6 7 0.000000335 0.000000214 -0.000001332 7 7 -0.000000696 0.000000189 0.000004126 8 7 -0.000000591 -0.000001918 0.000005345 9 7 -0.000000387 0.000005130 0.000000481 10 6 0.000000165 -0.000000342 -0.000000049 11 6 0.000000487 -0.000000598 -0.000001890 12 6 -0.000000212 -0.000001910 0.000001354 13 6 0.000000104 -0.000000273 -0.000000166 14 6 0.000000678 0.000001000 -0.000003163 15 6 0.000000576 -0.000000936 -0.000001778 16 6 0.000000183 -0.000001898 -0.000000403 17 6 -0.000000165 0.000001354 0.000000003 18 6 0.000000244 -0.000000659 -0.000001528 19 6 0.000000268 -0.000001828 -0.000000797 20 6 -0.000000121 0.000001408 -0.000000003 21 6 -0.000000951 -0.000003070 0.000003644 22 6 0.000000570 -0.000002415 -0.000001636 23 6 0.000000141 -0.000000158 -0.000000558 24 6 0.000000216 0.000000588 -0.000000935 25 6 -0.000001681 -0.000001051 0.000004898 26 6 0.000000198 -0.000000087 -0.000001034 27 6 0.000000017 0.000002433 -0.000000494 28 6 0.000000066 0.000001104 -0.000000682 29 6 -0.000000131 0.000003606 -0.000000117 30 6 -0.000000102 0.000002964 -0.000000240 31 6 -0.000000429 0.000004025 0.000000260 32 1 0.000000627 -0.000001890 -0.000002406 33 1 -0.000000270 -0.000001652 0.000001676 34 1 -0.000000020 -0.000003266 0.000000822 35 1 0.000000479 0.000002247 -0.000002642 36 1 0.000000669 0.000001328 -0.000003270 37 1 0.000001001 0.000000738 -0.000004508 38 1 -0.000000555 0.000001409 0.000001951 39 1 -0.000000245 0.000002588 0.000000444 40 1 0.000000432 -0.000003097 -0.000001080 41 1 -0.000000176 0.000002700 0.000000196 42 1 -0.000000443 -0.000004360 0.000003113 43 1 0.000000614 -0.000003414 -0.000001651 44 1 -0.000001457 0.000000381 0.000006305 45 1 0.000000404 -0.000001515 -0.000001331 46 1 -0.000000050 0.000002950 -0.000000506 47 1 0.000000119 0.000000550 -0.000000655 48 1 -0.000000335 0.000005036 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001870 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 0.000000059 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 4.32D-11 DEPred=-1.01D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.27585587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 -0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 -0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.476790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568494 2.601280 2 9 0 -3.556827 -0.948621 1.732526 3 9 0 -6.924183 -0.956213 -1.508408 4 8 0 -0.782466 0.317852 -1.213080 5 7 0 -2.185494 1.986125 0.811763 6 7 0 1.563806 -1.043266 0.235920 7 7 0 -1.977156 2.728104 -0.296812 8 7 0 -3.799946 3.456486 0.806341 9 7 0 8.661245 0.770515 -1.745156 10 6 0 -1.503145 -0.183685 -0.114891 11 6 0 -0.863794 -1.545517 0.272721 12 6 0 -1.377424 0.813506 1.056451 13 6 0 -2.968401 -0.395095 -0.486710 14 6 0 -0.773891 -2.473148 -0.935652 15 6 0 0.492086 -1.363930 0.888190 16 6 0 -3.929419 -0.769882 0.444914 17 6 0 -3.407414 -0.218022 -1.795943 18 6 0 2.656639 -0.934469 1.064367 19 6 0 -5.260755 -0.964987 0.137162 20 6 0 -4.734548 -0.403544 -2.158094 21 6 0 -3.281022 2.423683 1.445420 22 6 0 2.397075 -1.182625 2.384943 23 6 0 -5.637973 -0.774170 -1.179981 24 6 0 3.953435 -0.572928 0.482733 25 6 0 -2.970358 3.596936 -0.251957 26 6 0 5.120786 -0.537352 1.252856 27 6 0 4.031239 -0.254680 -0.876979 28 6 0 6.331887 -0.191487 0.686097 29 6 0 5.237738 0.091844 -1.455181 30 6 0 6.396807 0.125720 -0.674827 31 6 0 7.646039 0.481625 -1.265290 32 1 0 -1.518443 -1.986338 1.025264 33 1 0 -0.334396 1.113608 1.139805 34 1 0 -1.701150 0.378212 1.996723 35 1 0 -0.098827 -2.050062 -1.675099 36 1 0 -1.754770 -2.608261 -1.388301 37 1 0 -0.394659 -3.447293 -0.632371 38 1 0 -1.022496 1.255004 -1.303316 39 1 0 -2.679165 0.066366 -2.540519 40 1 0 -5.972092 -1.251186 0.896149 41 1 0 -5.068088 -0.265304 -3.175518 42 1 0 -3.649136 1.970936 2.350798 43 1 0 3.071646 -1.160875 3.223298 44 1 0 -3.091749 4.355832 -1.006500 45 1 0 5.088246 -0.786850 2.303847 46 1 0 3.129404 -0.282573 -1.469882 47 1 0 7.228741 -0.167721 1.287766 48 1 0 5.289349 0.337042 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431860 0.000000 3 F 8.722093 4.673629 0.000000 4 O 4.521020 4.240003 6.279423 0.000000 5 N 4.941987 3.367654 6.041169 2.975166 0.000000 6 N 2.557707 5.335697 8.665807 3.075261 4.854488 7 N 5.853866 4.486856 6.286115 2.841857 1.350139 8 N 7.008943 4.507981 5.881397 4.799403 2.183677 9 N 9.329282 12.819165 15.682577 9.469514 11.210143 10 C 3.787838 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120857 6.344133 2.384609 3.809194 12 C 3.544499 2.883048 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822975 14 C 3.954005 4.145853 6.360443 2.804767 4.993116 15 C 1.743645 4.156811 7.804547 2.977953 4.289306 16 C 5.209059 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741759 3.626498 18 C 2.533757 6.249304 9.920272 4.310744 5.660383 19 C 6.519247 2.334272 2.339866 4.850144 4.315250 20 C 7.350509 4.101349 2.349901 4.127035 4.585657 21 C 5.786126 3.395723 5.781126 4.212473 1.339089 22 C 1.710648 5.994110 10.104222 5.030574 5.789284 23 C 7.460987 3.583895 1.339904 4.976902 4.848287 24 C 3.971890 7.622805 11.064995 5.108622 6.659088 25 C 6.973067 4.994418 6.159754 4.057465 2.083801 26 C 4.693865 8.700586 12.364518 6.454502 7.742366 27 C 4.962488 8.054180 10.996005 4.859271 6.820618 28 C 6.064790 9.972709 13.458234 7.381078 8.792245 29 C 6.276922 9.412142 12.207112 6.029308 7.989475 30 C 6.749111 10.296814 13.390826 7.201985 8.906568 31 C 8.172086 11.684892 14.643014 8.430257 10.160547 32 H 2.789239 2.394178 6.058274 3.295623 4.033733 33 H 3.239421 3.871456 7.397465 2.523898 2.072550 34 H 3.183854 2.296480 6.430141 3.339230 2.055263 35 H 4.385285 4.978237 6.914461 2.507556 5.179717 36 H 4.821287 3.967541 5.428307 3.088400 5.112161 37 H 3.909518 4.672838 7.043267 3.829352 5.900394 38 H 5.132319 4.527155 6.305668 0.971603 2.522035 39 H 6.390082 4.478773 4.486769 2.328693 3.894481 40 H 6.937025 2.573825 2.602957 5.817469 4.982533 41 H 8.298025 5.180707 2.588764 4.749504 5.410794 42 H 5.647599 2.985732 5.847017 4.863303 2.123937 43 H 2.442975 6.797360 11.061082 6.059889 6.584575 44 H 7.926627 5.987970 6.569421 4.656259 3.121360 45 H 4.423410 8.665441 12.603985 6.932128 7.926096 46 H 4.890314 7.443435 10.076205 3.966004 6.212974 47 H 6.762497 10.822943 14.448030 8.406512 9.669201 48 H 7.097245 9.893110 12.322267 6.207993 8.342715 6 7 8 9 10 6 N 0.000000 7 N 5.200524 0.000000 8 N 7.024456 2.251677 0.000000 9 N 7.588683 10.913544 13.000226 0.000000 10 C 3.204393 2.955723 4.401682 10.338428 0.000000 11 C 2.479284 4.452840 5.824584 10.008107 1.553576 12 C 3.573752 2.420059 3.593955 10.422367 1.543451 13 C 4.634999 3.282225 4.147062 11.755467 1.526407 14 C 2.980264 5.376708 6.881287 10.009917 2.539114 15 C 1.294938 4.924036 6.454815 8.844520 2.525885 16 C 5.503992 4.073990 4.243769 12.872220 2.558087 17 C 5.433463 3.601762 4.519732 12.109183 2.540345 18 C 1.375662 6.061296 7.812462 6.845121 4.388409 19 C 6.825724 4.960774 4.704380 14.155465 3.846244 20 C 6.768294 4.568895 4.955925 13.453484 3.829488 21 C 6.079061 2.197296 1.320752 12.471187 3.520481 22 C 2.309125 6.451319 7.900405 7.753213 4.739069 23 C 7.344576 5.142712 5.022177 14.393509 4.310439 24 C 2.447950 6.832014 8.743901 5.378830 5.502993 25 C 6.506008 1.320352 1.352012 12.062856 4.057660 26 C 3.733928 7.965266 9.784149 4.820108 6.772908 27 C 2.819334 6.733083 8.828011 4.820966 5.587059 28 C 4.864441 8.861734 10.769225 3.501764 7.875873 29 C 4.200724 7.768294 9.905303 3.502154 6.878358 30 C 5.055085 8.777161 10.828741 2.586319 7.925813 31 C 6.447673 9.929275 12.006333 1.159471 9.245195 32 H 3.318539 4.917750 5.905719 10.904197 2.133013 33 H 3.012023 2.714614 4.196465 9.453162 2.150165 34 H 3.972526 3.295220 3.911231 11.024282 2.194048 35 H 2.725799 5.315889 7.083636 9.203230 2.808865 36 H 4.012512 5.451386 6.766118 10.956133 2.750174 37 H 3.220071 6.383764 7.831222 10.051746 3.485350 38 H 3.786853 2.023475 4.124488 9.705916 1.926968 39 H 5.190636 3.551322 4.893928 11.390055 2.707253 40 H 7.567621 5.763455 5.185408 15.006609 4.704598 41 H 7.498343 5.176997 5.595990 13.842451 4.699246 42 H 6.382232 3.221592 2.148243 13.029327 3.915009 43 H 3.348409 7.280504 8.624412 7.723951 5.746923 44 H 7.236578 2.096538 2.144005 12.309874 4.891405 45 H 4.094356 8.308925 9.962348 5.620154 7.047024 46 H 2.437112 6.042949 8.196197 5.637911 4.827660 47 H 5.827903 9.779839 11.618889 3.482954 8.843842 48 H 4.827374 7.962424 10.164566 3.483762 7.219901 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874822 3.847591 2.481826 0.000000 16 C 3.166909 3.064926 1.389944 3.842451 4.483200 17 C 3.537176 3.649803 1.392184 3.572273 4.870705 18 C 3.659718 4.396492 5.859850 4.258656 2.213767 19 C 4.437190 4.369027 2.443129 4.853599 5.815357 20 C 4.711231 4.804664 2.431639 4.632972 6.125348 21 C 4.792992 2.523421 3.431672 5.994512 5.375208 22 C 3.902107 4.471719 6.136361 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158053 6.496365 24 C 4.918915 5.537996 6.991656 5.288692 3.573656 25 C 5.581911 3.463648 3.998928 6.491366 6.156187 26 C 6.147541 6.640039 8.275341 6.579065 4.716045 27 C 5.191283 5.842329 7.011918 5.292856 4.107538 28 C 7.333628 7.783357 9.376156 7.637286 5.959760 29 C 6.549450 7.112627 8.277425 6.556583 5.489252 30 C 7.510473 7.994313 9.381565 7.631582 6.287114 31 C 8.882119 9.323277 10.679006 8.929421 7.695622 32 H 1.090509 2.803567 2.630684 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167193 2.623847 34 H 2.715526 1.085537 2.893332 4.193911 3.012339 35 H 2.152612 4.158870 3.519323 1.086965 2.718530 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727421 38 H 3.217452 2.426808 2.678846 3.754477 3.735702 39 H 3.715920 3.897556 2.124791 3.557359 4.884529 40 H 5.154610 5.039804 3.415750 5.645350 6.465165 41 H 5.586177 5.717901 3.413973 5.322753 6.973968 42 H 4.943884 2.859311 3.756722 6.230384 5.514551 43 H 4.933715 5.328004 7.129709 5.814386 3.485412 44 H 6.436312 4.443282 4.780869 7.211966 7.010663 45 H 6.334653 6.776579 8.535235 6.906707 4.843738 46 H 4.536224 5.281595 6.177582 4.507742 3.699363 47 H 8.271503 8.665009 10.352883 8.619786 6.853693 48 H 7.009065 7.573940 8.532547 6.864862 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742952 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408854 4.183422 6.832145 4.136903 4.805337 22 C 6.630127 7.218196 1.368531 7.983874 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885404 7.713651 1.466523 9.228999 9.082054 25 C 4.524879 4.138698 7.343667 5.119422 4.769651 26 C 9.089172 9.062413 2.503048 10.450074 10.429770 27 C 8.086094 7.495292 2.473957 9.374123 8.860161 28 C 10.280423 10.050632 3.768628 11.631379 11.428052 29 C 9.401580 8.657412 3.750136 10.671027 10.009295 30 C 10.425299 9.874097 4.258832 11.736597 11.242209 31 C 11.767850 11.088278 5.685660 13.063112 12.444258 32 H 2.762133 3.828101 4.305725 3.979546 4.793989 33 H 4.117596 4.453683 3.625824 5.440116 5.704317 34 H 2.948120 4.201327 4.645723 4.234730 5.203379 35 H 4.561441 3.783876 4.042501 5.577381 4.943098 36 H 3.386652 2.934390 5.317678 4.161648 3.785820 37 H 4.563289 4.567142 4.301584 5.516604 5.516056 38 H 3.950528 2.846106 4.892418 4.996616 4.154607 39 H 3.342941 1.079637 6.516724 3.859828 2.142817 40 H 2.146574 3.859062 8.636180 1.078875 3.402706 41 H 3.828667 2.159468 8.837183 3.391242 1.079588 42 H 3.350080 4.695256 7.061097 4.014617 5.210219 43 H 7.542360 8.249846 2.210084 8.887717 9.511551 44 H 5.392702 4.652205 8.082063 5.858640 5.164942 45 H 9.207290 9.450295 2.733279 10.574879 10.795514 46 H 7.330136 6.545263 2.659115 8.569892 7.894936 47 H 11.206138 11.074276 4.641328 12.567698 12.451902 48 H 9.742658 8.743346 4.614766 10.953847 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791830 0.000000 23 C 4.761744 8.799858 0.000000 24 C 7.889475 2.532270 9.736540 0.000000 25 C 2.086654 7.655507 5.204226 8.115814 0.000000 26 C 8.910398 3.019371 11.032936 1.398951 9.209963 27 C 8.126274 3.764534 9.687896 1.398626 8.015483 28 C 9.991182 4.398998 12.128450 2.417414 10.087808 29 C 9.296249 4.943703 10.913606 2.418030 9.005902 30 C 10.170372 5.203059 12.078944 2.792512 9.998597 31 C 11.424544 6.606478 13.343510 4.219359 11.110351 32 H 4.767757 4.222080 4.827316 5.677456 5.908664 33 H 3.239183 3.779416 6.088764 4.654206 3.879719 34 H 2.642704 4.402541 5.188257 5.930527 4.126456 35 H 6.314935 4.844163 5.705714 4.822758 6.493044 36 H 5.973264 5.788577 4.299599 6.342472 6.424439 37 H 6.864159 4.693259 5.910821 5.330230 7.510001 38 H 3.744636 5.589165 5.043350 5.593853 3.222447 39 H 4.669784 7.182505 3.363347 7.317113 4.217492 40 H 4.587834 8.500832 2.156269 9.957260 5.816601 41 H 5.637138 9.353548 2.136792 9.739882 5.278691 42 H 1.077124 6.819295 4.894638 8.231646 3.143080 43 H 7.507749 1.076271 9.767081 2.938355 8.439193 44 H 3.127449 8.503151 5.729770 8.726116 1.077030 45 H 9.004947 2.721326 11.277809 2.156389 9.523172 46 H 7.544295 4.025677 8.785932 2.139168 7.330828 47 H 10.825681 5.057552 13.115254 3.397043 10.980210 48 H 9.665390 5.881908 11.063441 3.397907 9.161375 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491157 8.366736 33 H 5.700654 4.999840 6.807970 6.231102 7.041157 34 H 6.923179 6.443524 8.159165 7.755373 8.530992 35 H 6.172971 4.573603 7.098143 5.754568 6.922993 36 H 7.650990 6.267272 8.691257 7.496014 8.627393 37 H 6.514750 5.462709 7.588481 6.702717 7.674127 38 H 6.891043 5.291611 7.754809 6.369187 7.531025 39 H 8.694447 6.920980 9.574790 7.990993 9.265938 40 H 11.121544 10.208018 12.351315 11.532249 12.544062 41 H 11.112950 9.385155 12.036484 10.454528 11.740961 42 H 9.187411 8.623229 10.347373 9.848503 10.652709 43 H 2.910395 4.307468 4.243380 5.305604 5.282746 44 H 9.823119 8.485903 10.599430 9.368205 10.394063 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358901 3.320354 0.000000 34 H 9.900573 2.562852 1.772888 0.000000 35 H 8.158452 3.051447 4.241224 4.684680 0.000000 36 H 9.896350 2.503585 4.718167 4.514453 1.770872 37 H 8.971611 2.478918 4.893471 4.822193 1.768348 38 H 8.703049 4.021759 2.542109 3.481320 3.451790 39 H 10.411940 4.275007 4.487700 4.651917 3.447661 40 H 13.897048 4.515762 6.118434 4.701824 6.461018 41 H 12.878505 5.762682 6.552194 6.205035 5.489095 42 H 11.953038 4.685821 3.631669 2.541022 6.706785 43 H 6.615912 5.155740 4.595143 5.162640 5.902275 44 H 11.418255 6.842988 4.766722 5.174416 7.102119 45 H 4.570565 6.835341 5.862745 6.895476 6.658336 46 H 4.585395 5.543559 4.556062 5.982327 3.686138 47 H 2.667186 8.938093 7.672336 8.974609 8.124964 48 H 2.667297 8.013400 6.747007 8.315292 5.951576 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932972 4.791237 0.000000 39 H 3.055445 4.604976 2.384970 0.000000 40 H 4.984593 6.186034 5.968009 4.938623 0.000000 41 H 4.434147 6.199483 4.709914 2.494028 4.285751 42 H 6.207941 6.989144 4.556791 5.337904 4.230154 43 H 6.830525 5.666494 6.564199 8.234048 9.338788 44 H 7.101541 8.264565 3.739658 4.574162 6.584459 45 H 7.986011 6.764730 7.383899 9.193940 11.159224 46 H 5.410235 4.809979 4.430595 5.916714 9.453758 47 H 9.686127 8.518142 8.764746 10.624367 13.251009 48 H 7.716469 7.080958 6.490664 7.973185 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128161 0.000000 43 H 10.392408 7.465816 0.000000 44 H 5.474071 4.155702 9.290462 0.000000 45 H 11.551907 9.162393 2.247657 10.213613 0.000000 46 H 8.373074 8.100896 4.775007 7.773820 4.281633 47 H 13.082141 11.136971 4.691917 11.499509 2.448972 48 H 10.396512 10.303178 6.323594 9.415001 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655583814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7257389072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003139 -0.000002009 2 9 0.000000403 -0.000003494 -0.000000867 3 9 0.000000109 -0.000000144 -0.000000659 4 8 -0.000000298 0.000001484 0.000000596 5 7 -0.000000664 -0.000001658 0.000003127 6 7 0.000000246 0.000000112 -0.000001439 7 7 -0.000001219 -0.000000769 0.000003675 8 7 -0.000001698 -0.000002891 0.000004818 9 7 -0.000000380 0.000005036 0.000000501 10 6 -0.000000187 -0.000000295 0.000000122 11 6 0.000000537 -0.000000889 -0.000001896 12 6 -0.000000180 -0.000001869 0.000001354 13 6 0.000000056 -0.000000273 -0.000000148 14 6 0.000000641 0.000001092 -0.000003097 15 6 0.000000373 -0.000001123 -0.000001800 16 6 0.000000345 -0.000001743 -0.000000803 17 6 -0.000000042 0.000001360 0.000000210 18 6 0.000000462 -0.000000561 -0.000001184 19 6 0.000000271 -0.000001877 -0.000000735 20 6 0.000000001 0.000001470 -0.000000074 21 6 -0.000000367 -0.000002793 0.000003698 22 6 0.000000487 -0.000002536 -0.000001639 23 6 0.000000123 -0.000000224 -0.000000296 24 6 0.000000153 0.000000590 -0.000000986 25 6 -0.000000473 0.000000036 0.000005798 26 6 0.000000287 -0.000000063 -0.000000946 27 6 -0.000000045 0.000002462 -0.000000548 28 6 0.000000136 0.000001044 -0.000000675 29 6 -0.000000112 0.000003657 -0.000000166 30 6 -0.000000093 0.000002877 -0.000000177 31 6 -0.000000329 0.000004212 0.000000149 32 1 0.000000710 -0.000001852 -0.000002481 33 1 -0.000000293 -0.000001670 0.000001649 34 1 0.000000036 -0.000003196 0.000000736 35 1 0.000000471 0.000002229 -0.000002634 36 1 0.000000682 0.000001317 -0.000003259 37 1 0.000001011 0.000000719 -0.000004505 38 1 -0.000000513 0.000001500 0.000001855 39 1 -0.000000242 0.000002610 0.000000422 40 1 0.000000449 -0.000003101 -0.000001099 41 1 -0.000000226 0.000002703 0.000000154 42 1 -0.000000464 -0.000004312 0.000003043 43 1 0.000000566 -0.000003433 -0.000001716 44 1 -0.000001518 0.000000396 0.000006250 45 1 0.000000391 -0.000001552 -0.000001340 46 1 -0.000000082 0.000002990 -0.000000486 47 1 0.000000108 0.000000508 -0.000000682 48 1 -0.000000338 0.000005057 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001874 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 0.000000078 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= -4.23D-11 DEPred=-2.48D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.49069263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.16697. Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.236693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568500 2.601276 2 9 0 -3.556822 -0.948624 1.732527 3 9 0 -6.924185 -0.956218 -1.508401 4 8 0 -0.782471 0.317859 -1.213084 5 7 0 -2.185498 1.986126 0.811764 6 7 0 1.563807 -1.043257 0.235919 7 7 0 -1.977163 2.728108 -0.296809 8 7 0 -3.799959 3.456478 0.806341 9 7 0 8.661255 0.770499 -1.745153 10 6 0 -1.503146 -0.183681 -0.114894 11 6 0 -0.863792 -1.545512 0.272715 12 6 0 -1.377424 0.813509 1.056450 13 6 0 -2.968402 -0.395092 -0.486710 14 6 0 -0.773888 -2.473141 -0.935659 15 6 0 0.492087 -1.363925 0.888186 16 6 0 -3.929417 -0.769883 0.444916 17 6 0 -3.407418 -0.218018 -1.795941 18 6 0 2.656641 -0.934467 1.064366 19 6 0 -5.260754 -0.964991 0.137166 20 6 0 -4.734553 -0.403542 -2.158089 21 6 0 -3.281030 2.423678 1.445420 22 6 0 2.397076 -1.182633 2.384941 23 6 0 -5.637974 -0.774172 -1.179975 24 6 0 3.953437 -0.572926 0.482734 25 6 0 -2.970364 3.596940 -0.251950 26 6 0 5.120785 -0.537335 1.252862 27 6 0 4.031247 -0.254696 -0.876982 28 6 0 6.331888 -0.191475 0.686103 29 6 0 5.237747 0.091825 -1.455184 30 6 0 6.396813 0.125714 -0.674825 31 6 0 7.646046 0.481614 -1.265287 32 1 0 -1.518441 -1.986336 1.025257 33 1 0 -0.334397 1.113614 1.139802 34 1 0 -1.701148 0.378213 1.996721 35 1 0 -0.098822 -2.050054 -1.675103 36 1 0 -1.754766 -2.608252 -1.388310 37 1 0 -0.394657 -3.447287 -0.632379 38 1 0 -1.022503 1.255011 -1.303319 39 1 0 -2.679172 0.066374 -2.540518 40 1 0 -5.972088 -1.251193 0.896155 41 1 0 -5.068095 -0.265301 -3.175512 42 1 0 -3.649145 1.970926 2.350794 43 1 0 3.071648 -1.160893 3.223295 44 1 0 -3.091757 4.355837 -1.006492 45 1 0 5.088241 -0.786817 2.303856 46 1 0 3.129415 -0.282600 -1.469889 47 1 0 7.228739 -0.167697 1.287775 48 1 0 5.289362 0.337008 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.722090 4.673628 0.000000 4 O 4.521027 4.240003 6.279422 0.000000 5 N 4.941992 3.367654 6.041168 2.975165 0.000000 6 N 2.557707 5.335694 8.665809 3.075267 4.854488 7 N 5.853872 4.486857 6.286115 2.841856 1.350139 8 N 7.008948 4.507977 5.881386 4.799399 2.183677 9 N 9.329282 12.819167 15.682587 9.469527 11.210157 10 C 3.787841 2.866302 5.650340 1.406036 2.456087 11 C 2.830141 3.120855 6.344132 2.384610 3.809193 12 C 3.544504 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411268 2.822973 14 C 3.954003 4.145853 6.360444 2.804767 4.993115 15 C 1.743645 4.156808 7.804546 2.977957 4.289306 16 C 5.209056 1.352301 3.580335 3.719599 3.281984 17 C 6.196669 3.606410 3.604895 2.741757 3.626495 18 C 2.533757 6.249301 9.920274 4.310753 5.660387 19 C 6.519243 2.334272 2.339866 4.850143 4.315248 20 C 7.350509 4.101348 2.349901 4.127034 4.585654 21 C 5.786131 3.395719 5.781118 4.212470 1.339089 22 C 1.710648 5.994106 10.104221 5.030584 5.789293 23 C 7.460984 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622803 11.064999 5.108632 6.659094 25 C 6.973073 4.994420 6.159758 4.057465 2.083800 26 C 4.693865 8.700581 12.364520 6.454508 7.742364 27 C 4.962489 8.054183 10.996014 4.859286 6.820635 28 C 6.064790 9.972706 13.458237 7.381086 8.792247 29 C 6.276923 9.412146 12.207122 6.029323 7.989493 30 C 6.749112 10.296815 13.390833 7.201997 8.906578 31 C 8.172087 11.684894 14.643023 8.430270 10.160559 32 H 2.789238 2.394175 6.058270 3.295624 4.033733 33 H 3.239430 3.871456 7.397465 2.523899 2.072550 34 H 3.183856 2.296480 6.430140 3.339230 2.055263 35 H 4.385282 4.978239 6.914467 2.507559 5.179718 36 H 4.821286 3.967543 5.428308 3.088396 5.112159 37 H 3.909515 4.672835 7.043265 3.829353 5.900393 38 H 5.132327 4.527156 6.305667 0.971603 2.522035 39 H 6.390085 4.478773 4.486769 2.328691 3.894478 40 H 6.937019 2.573825 2.602957 5.817468 4.982532 41 H 8.298025 5.180707 2.588764 4.749502 5.410791 42 H 5.647602 2.985724 5.847003 4.863299 2.123937 43 H 2.442975 6.797357 11.061081 6.059901 6.584588 44 H 7.926633 5.987973 6.569425 4.656259 3.121360 45 H 4.423411 8.665433 12.603983 6.932131 7.926086 46 H 4.890315 7.443442 10.076215 3.966025 6.212999 47 H 6.762498 10.822938 14.448032 8.406518 9.669199 48 H 7.097246 9.893116 12.322279 6.208011 8.342740 6 7 8 9 10 6 N 0.000000 7 N 5.200525 0.000000 8 N 7.024456 2.251677 0.000000 9 N 7.588684 10.913563 13.000248 0.000000 10 C 3.204394 2.955723 4.401679 10.338436 0.000000 11 C 2.479285 4.452840 5.824580 10.008108 1.553576 12 C 3.573750 2.420059 3.593955 10.422375 1.543450 13 C 4.635001 3.282225 4.147054 11.755475 1.526407 14 C 2.980265 5.376708 6.881282 10.009915 2.539114 15 C 1.294938 4.924037 6.454815 8.844521 2.525886 16 C 5.503992 4.073990 4.243761 12.872225 2.558087 17 C 5.433466 3.601761 4.519721 12.109195 2.540344 18 C 1.375662 6.061302 7.812468 6.845122 4.388412 19 C 6.825724 4.960774 4.704370 14.155471 3.846244 20 C 6.768297 4.568894 4.955912 13.453496 3.829488 21 C 6.079060 2.197296 1.320752 12.471203 3.520478 22 C 2.309125 6.451329 7.900416 7.753214 4.739073 23 C 7.344577 5.142712 5.022165 14.393519 4.310439 24 C 2.447951 6.832022 8.743910 5.378830 5.502997 25 C 6.506009 1.320352 1.352012 12.062876 4.057660 26 C 3.733929 7.965266 9.784150 4.820108 6.772909 27 C 2.819333 6.733105 8.828033 4.820966 5.587068 28 C 4.864442 8.861738 10.769231 3.501764 7.875876 29 C 4.200723 7.768317 9.905328 3.502154 6.878367 30 C 5.055086 8.777176 10.828758 2.586319 7.925819 31 C 6.447673 9.929292 12.006352 1.159471 9.245201 32 H 3.318540 4.917750 5.905715 10.904197 2.133013 33 H 3.012021 2.714613 4.196466 9.453171 2.150165 34 H 3.972522 3.295220 3.911231 11.024287 2.194048 35 H 2.725799 5.315890 7.083634 9.203226 2.808866 36 H 4.012513 5.451383 6.766111 10.956130 2.750172 37 H 3.220075 6.383763 7.831217 10.051742 3.485350 38 H 3.786858 2.023474 4.124485 9.705933 1.926968 39 H 5.190641 3.551320 4.893918 11.390069 2.707253 40 H 7.567619 5.763456 5.185400 15.006614 4.704598 41 H 7.498347 5.176996 5.595977 13.842465 4.699245 42 H 6.382230 3.221592 2.148243 13.029342 3.915004 43 H 3.348409 7.280519 8.624428 7.723953 5.746929 44 H 7.236579 2.096538 2.144005 12.309897 4.891406 45 H 4.094357 8.308917 9.962340 5.620154 7.047022 46 H 2.437110 6.042980 8.196227 5.637911 4.827672 47 H 5.827904 9.779838 11.618890 3.482954 8.843843 48 H 4.827373 7.962455 10.164599 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874823 3.847591 2.481826 0.000000 16 C 3.166909 3.064926 1.389944 3.842452 4.483199 17 C 3.537176 3.649802 1.392184 3.572275 4.870706 18 C 3.659718 4.396494 5.859852 4.258655 2.213768 19 C 4.437189 4.369026 2.443129 4.853600 5.815355 20 C 4.711231 4.804663 2.431639 4.632973 6.125348 21 C 4.792989 2.523421 3.431665 5.994508 5.375207 22 C 3.902107 4.471725 6.136363 4.769361 2.429429 23 C 5.049563 5.067013 2.784050 5.158054 6.496364 24 C 4.918916 5.537999 6.991660 5.288692 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156189 26 C 6.147542 6.640036 8.275343 6.579068 4.716046 27 C 5.191283 5.842341 7.011927 5.292850 4.107538 28 C 7.333629 7.783357 9.376158 7.637288 5.959761 29 C 6.549450 7.112638 8.277435 6.556578 5.489252 30 C 7.510474 7.994319 9.381571 7.631581 6.287115 31 C 8.882119 9.323285 10.679013 8.929419 7.695622 32 H 1.090509 2.803568 2.630682 2.153261 2.109124 33 H 2.846586 1.088539 3.443794 4.167193 2.623849 34 H 2.715525 1.085537 2.893331 4.193910 3.012337 35 H 2.152612 4.158870 3.519328 1.086965 2.718529 36 H 2.163852 4.222285 2.680275 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727422 38 H 3.217453 2.426809 2.678846 3.754478 3.735707 39 H 3.715920 3.897555 2.124791 3.557361 4.884532 40 H 5.154608 5.039804 3.415750 5.645350 6.465162 41 H 5.586177 5.717900 3.413973 5.322754 6.973969 42 H 4.943879 2.859310 3.756711 6.230378 5.514549 43 H 4.933715 5.328014 7.129712 5.814382 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010665 45 H 6.334655 6.776570 8.535234 6.906714 4.843739 46 H 4.536223 5.281613 6.177594 4.507731 3.699362 47 H 8.271505 8.665006 10.352884 8.619789 6.853694 48 H 7.009064 7.573956 8.532559 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742957 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080584 2.420807 0.000000 21 C 3.408848 4.183413 6.832149 4.136896 4.805328 22 C 6.630126 7.218200 1.368531 7.983872 8.491539 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885405 7.713657 1.466523 9.229000 9.082060 25 C 4.524881 4.138699 7.343672 5.119425 4.769653 26 C 9.089170 9.062417 2.503049 10.450072 10.429773 27 C 8.086099 7.495303 2.473958 9.374129 8.860171 28 C 10.280423 10.050638 3.768629 11.631380 11.428058 29 C 9.401586 8.657425 3.750136 10.671034 10.009308 30 C 10.425302 9.874107 4.258833 11.736601 11.242219 31 C 11.767854 11.088289 5.685661 13.063117 12.444269 32 H 2.762130 3.828099 4.305725 3.979542 4.793987 33 H 4.117596 4.453683 3.625828 5.440116 5.704316 34 H 2.948119 4.201325 4.645722 4.234729 5.203377 35 H 4.561445 3.783882 4.042500 5.577385 4.943104 36 H 3.386654 2.934389 5.317677 4.161650 3.785820 37 H 4.563287 4.567142 4.301584 5.516601 5.516056 38 H 3.950527 2.846104 4.892428 4.996616 4.154605 39 H 3.342941 1.079637 6.516730 3.859828 2.142817 40 H 2.146574 3.859062 8.636178 1.078875 3.402706 41 H 3.828667 2.159468 8.837188 3.391242 1.079588 42 H 3.350068 4.695244 7.061100 4.014603 5.210205 43 H 7.542360 8.249851 2.210084 8.887716 9.511554 44 H 5.392705 4.652206 8.082070 5.858644 5.164944 45 H 9.207286 9.450296 2.733279 10.574875 10.795515 46 H 7.330145 6.545278 2.659115 8.569901 7.894950 47 H 11.206136 11.074280 4.641329 12.567697 12.451906 48 H 9.742667 8.743361 4.614766 10.953856 10.057256 21 22 23 24 25 21 C 0.000000 22 C 6.791838 0.000000 23 C 4.761736 8.799858 0.000000 24 C 7.889481 2.532270 9.736543 0.000000 25 C 2.086653 7.655516 5.204229 8.115822 0.000000 26 C 8.910397 3.019371 11.032937 1.398951 9.209961 27 C 8.126292 3.764535 9.687905 1.398626 8.015505 28 C 9.991185 4.398998 12.128454 2.417414 10.087811 29 C 9.296268 4.943704 10.913616 2.418031 9.005926 30 C 10.170384 5.203060 12.078951 2.792512 9.998612 31 C 11.424558 6.606479 13.343518 4.219360 11.110368 32 H 4.767753 4.222079 4.827313 5.677456 5.908664 33 H 3.239184 3.779426 6.088763 4.654210 3.879718 34 H 2.642704 4.402544 5.188255 5.930527 4.126456 35 H 6.314933 4.844160 5.705720 4.822756 6.493047 36 H 5.973259 5.788576 4.299600 6.342472 6.424438 37 H 6.864155 4.693256 5.910819 5.330230 7.510002 38 H 3.744634 5.589176 5.043349 5.593865 3.222447 39 H 4.669776 7.182511 3.363347 7.317121 4.217491 40 H 4.587828 8.500829 2.156269 9.957259 5.816605 41 H 5.637128 9.353551 2.136792 9.739889 5.278692 42 H 1.077124 6.819303 4.894623 8.231651 3.143079 43 H 7.507763 1.076270 9.767081 2.938355 8.439207 44 H 3.127448 8.503162 5.729774 8.726125 1.077030 45 H 9.004937 2.721326 11.277808 2.156389 9.523161 46 H 7.544320 4.025679 8.785944 2.139168 7.330860 47 H 10.825679 5.057552 13.115255 3.397044 10.980208 48 H 9.665416 5.881909 11.063453 3.397907 9.161408 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421262 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116873 8.060038 7.491156 8.366736 33 H 5.700651 4.999854 6.807969 6.231115 7.041165 34 H 6.923173 6.443531 8.159162 7.755381 8.530995 35 H 6.172973 4.573596 7.098143 5.754562 6.922990 36 H 7.650993 6.267267 8.691259 7.496008 8.627390 37 H 6.514757 5.462701 7.588486 6.702709 7.674125 38 H 6.891049 5.291632 7.754817 6.369208 7.531040 39 H 8.694454 6.920994 9.574799 7.991008 9.265950 40 H 11.121541 10.208023 12.351313 11.532255 12.544064 41 H 11.112955 9.385168 12.036492 10.454542 11.740972 42 H 9.187410 8.623245 10.347376 9.848520 10.652720 43 H 2.910394 4.307470 4.243380 5.305606 5.282747 44 H 9.823119 8.485928 10.599434 9.368232 10.394080 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358908 3.320356 0.000000 34 H 9.900577 2.562852 1.772888 0.000000 35 H 8.158448 3.051446 4.241224 4.684679 0.000000 36 H 9.896347 2.503585 4.718166 4.514453 1.770872 37 H 8.971608 2.478916 4.893472 4.822192 1.768348 38 H 8.703065 4.021760 2.542110 3.481321 3.451792 39 H 10.411953 4.275005 4.487699 4.651915 3.447668 40 H 13.897051 4.515758 6.118434 4.701823 6.461021 41 H 12.878518 5.762679 6.552194 6.205033 5.489102 42 H 11.953051 4.685815 3.631672 2.541022 6.706782 43 H 6.615914 5.155739 4.595157 5.162646 5.902270 44 H 11.418275 6.842988 4.766721 5.174416 7.102123 45 H 4.570565 6.835343 5.862735 6.895465 6.658341 46 H 4.585395 5.543558 4.556083 5.982340 3.686125 47 H 2.667186 8.938094 7.672332 8.974603 8.124966 48 H 2.667297 8.013399 6.747025 8.315304 5.951566 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932968 4.791238 0.000000 39 H 3.055443 4.604978 2.384968 0.000000 40 H 4.984595 6.186031 5.968009 4.938623 0.000000 41 H 4.434147 6.199483 4.709912 2.494029 4.285751 42 H 6.207934 6.989137 4.556788 5.337893 4.230141 43 H 6.830522 5.666488 6.564214 8.234055 9.338785 44 H 7.101540 8.264567 3.739658 4.574162 6.584464 45 H 7.986017 6.764743 7.383900 9.193944 11.159218 46 H 5.410225 4.809964 4.430623 5.916731 9.453766 47 H 9.686130 8.518150 8.764752 10.624374 13.251006 48 H 7.716460 7.080945 6.490689 7.973203 11.870886 41 42 43 44 45 41 H 0.000000 42 H 6.128148 0.000000 43 H 10.392413 7.465829 0.000000 44 H 5.474073 4.155701 9.290478 0.000000 45 H 11.551910 9.162383 2.247654 10.213602 0.000000 46 H 8.373089 8.100918 4.775009 7.773855 4.281633 47 H 13.082148 11.136969 4.691917 11.499507 2.448971 48 H 10.396529 10.303202 6.323596 9.415039 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652786721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254591972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3455 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2310 1769. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003393 -0.000001979 2 9 0.000000432 -0.000003463 -0.000000820 3 9 0.000000173 -0.000000132 -0.000000626 4 8 -0.000000104 0.000001357 0.000000703 5 7 -0.000000683 -0.000001819 0.000002992 6 7 0.000000301 -0.000000042 -0.000001413 7 7 -0.000000515 0.000000325 0.000004354 8 7 -0.000000545 -0.000001898 0.000005646 9 7 -0.000000464 0.000005080 0.000000516 10 6 -0.000000082 -0.000000270 -0.000000014 11 6 0.000000517 -0.000000670 -0.000001937 12 6 -0.000000237 -0.000001971 0.000001290 13 6 0.000000055 -0.000000331 -0.000000119 14 6 0.000000678 0.000001078 -0.000003172 15 6 0.000000478 -0.000000926 -0.000001827 16 6 0.000000267 -0.000001891 -0.000000683 17 6 -0.000000180 0.000001380 0.000000025 18 6 0.000000425 -0.000000703 -0.000001378 19 6 0.000000232 -0.000001849 -0.000000775 20 6 -0.000000041 0.000001435 -0.000000041 21 6 -0.000000994 -0.000003177 0.000003509 22 6 0.000000463 -0.000002271 -0.000001694 23 6 0.000000092 -0.000000183 -0.000000446 24 6 0.000000179 0.000000590 -0.000000940 25 6 -0.000001703 -0.000001239 0.000004573 26 6 0.000000200 -0.000000181 -0.000001013 27 6 -0.000000054 0.000002535 -0.000000472 28 6 0.000000052 0.000001024 -0.000000495 29 6 -0.000000288 0.000003604 -0.000000222 30 6 -0.000000204 0.000002906 -0.000000193 31 6 -0.000000051 0.000004186 0.000000088 32 1 0.000000689 -0.000001857 -0.000002423 33 1 -0.000000287 -0.000001642 0.000001627 34 1 0.000000011 -0.000003232 0.000000851 35 1 0.000000474 0.000002226 -0.000002636 36 1 0.000000678 0.000001312 -0.000003250 37 1 0.000001018 0.000000731 -0.000004512 38 1 -0.000000510 0.000001422 0.000001959 39 1 -0.000000269 0.000002578 0.000000441 40 1 0.000000437 -0.000003097 -0.000001083 41 1 -0.000000203 0.000002702 0.000000186 42 1 -0.000000447 -0.000004327 0.000003089 43 1 0.000000577 -0.000003370 -0.000001658 44 1 -0.000001469 0.000000411 0.000006308 45 1 0.000000410 -0.000001530 -0.000001349 46 1 -0.000000041 0.000002979 -0.000000499 47 1 0.000000157 0.000000522 -0.000000650 48 1 -0.000000328 0.000005081 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001873 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 0.000000064 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= 4.23D-11 DEPred=-5.24D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.19867884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00001 0.00001 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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=-3.420939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568451 2.601298 2 9 0 -3.556837 -0.948632 1.732520 3 9 0 -6.924168 -0.956233 -1.508441 4 8 0 -0.782460 0.317865 -1.213059 5 7 0 -2.185514 1.986128 0.811773 6 7 0 1.563810 -1.043263 0.235929 7 7 0 -1.977164 2.728114 -0.296796 8 7 0 -3.799978 3.456476 0.806330 9 7 0 8.661249 0.770475 -1.745185 10 6 0 -1.503146 -0.183678 -0.114878 11 6 0 -0.863790 -1.545507 0.272737 12 6 0 -1.377440 0.813513 1.056467 13 6 0 -2.968397 -0.395095 -0.486710 14 6 0 -0.773884 -2.473140 -0.935634 15 6 0 0.492089 -1.363913 0.888204 16 6 0 -3.929420 -0.769891 0.444905 17 6 0 -3.407401 -0.218019 -1.795945 18 6 0 2.656644 -0.934456 1.064374 19 6 0 -5.260753 -0.965004 0.137142 20 6 0 -4.734531 -0.403548 -2.158107 21 6 0 -3.281056 2.423675 1.445413 22 6 0 2.397080 -1.182589 2.384954 23 6 0 -5.637961 -0.774183 -1.180003 24 6 0 3.953440 -0.572927 0.482732 25 6 0 -2.970374 3.596937 -0.251955 26 6 0 5.120801 -0.537389 1.252842 27 6 0 4.031234 -0.254652 -0.876975 28 6 0 6.331902 -0.191535 0.686075 29 6 0 5.237732 0.091862 -1.455184 30 6 0 6.396811 0.125700 -0.674843 31 6 0 7.646042 0.481595 -1.265313 32 1 0 -1.518437 -1.986328 1.025281 33 1 0 -0.334414 1.113621 1.139829 34 1 0 -1.701171 0.378217 1.996735 35 1 0 -0.098825 -2.050051 -1.675083 36 1 0 -1.754764 -2.608261 -1.388280 37 1 0 -0.394644 -3.447282 -0.632351 38 1 0 -1.022492 1.255017 -1.303295 39 1 0 -2.679149 0.066377 -2.540515 40 1 0 -5.972093 -1.251211 0.896123 41 1 0 -5.068064 -0.265305 -3.175533 42 1 0 -3.649181 1.970922 2.350784 43 1 0 3.071651 -1.160824 3.223308 44 1 0 -3.091760 4.355835 -1.006496 45 1 0 5.088269 -0.786912 2.303827 46 1 0 3.129391 -0.282517 -1.469867 47 1 0 7.228764 -0.167799 1.287733 48 1 0 5.289335 0.337082 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431872 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521005 4.240003 6.279424 0.000000 5 N 4.941976 3.367658 6.041169 2.975165 0.000000 6 N 2.557707 5.335707 8.665805 3.075259 4.854507 7 N 5.853848 4.486864 6.286123 2.841858 1.350139 8 N 7.008936 4.507984 5.881389 4.799399 2.183677 9 N 9.329282 12.819181 15.682563 9.469511 11.210179 10 C 3.787832 2.866301 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809195 12 C 3.544489 2.883050 6.362150 2.398002 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822975 14 C 3.954012 4.145842 6.360433 2.804772 4.993115 15 C 1.743646 4.156818 7.804549 2.977945 4.289310 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196669 3.606410 3.604895 2.741759 3.626495 18 C 2.533757 6.249318 9.920273 4.310736 5.660399 19 C 6.519258 2.334272 2.339866 4.850145 4.315252 20 C 7.350513 4.101348 2.349901 4.127036 4.585654 21 C 5.786123 3.395723 5.781116 4.212469 1.339089 22 C 1.710648 5.994125 10.104228 5.030560 5.789286 23 C 7.460995 3.583894 1.339904 4.976903 4.848286 24 C 3.971890 7.622820 11.064992 5.108616 6.659113 25 C 6.973053 4.994424 6.159756 4.057463 2.083801 26 C 4.693866 8.700610 12.364522 6.454503 7.742411 27 C 4.962487 8.054185 10.995990 4.859256 6.820624 28 C 6.064791 9.972733 13.458234 7.381080 8.792291 29 C 6.276922 9.412148 12.207094 6.029296 7.989488 30 C 6.749112 10.296829 13.390815 7.201981 8.906600 31 C 8.172087 11.684908 14.643002 8.430254 10.160581 32 H 2.789244 2.394175 6.058281 3.295624 4.033731 33 H 3.239401 3.871457 7.397465 2.523897 2.072549 34 H 3.183852 2.296482 6.430141 3.339230 2.055263 35 H 4.385291 4.978226 6.914443 2.507559 5.179717 36 H 4.821292 3.967522 5.428294 3.088412 5.112161 37 H 3.909529 4.672829 7.043262 3.829354 5.900394 38 H 5.132301 4.527157 6.305672 0.971603 2.522034 39 H 6.390079 4.478773 4.486769 2.328694 3.894477 40 H 6.937039 2.573825 2.602958 5.817469 4.982535 41 H 8.298028 5.180707 2.588763 4.749505 5.410790 42 H 5.647602 2.985727 5.846999 4.863297 2.123937 43 H 2.442975 6.797377 11.061090 6.059872 6.584573 44 H 7.926611 5.987977 6.569427 4.656258 3.121360 45 H 4.423412 8.665472 12.603995 6.932133 7.926153 46 H 4.890312 7.443429 10.076181 3.965978 6.212958 47 H 6.762499 10.822972 14.448035 8.406517 9.669259 48 H 7.097244 9.893109 12.322241 6.207977 8.342716 6 7 8 9 10 6 N 0.000000 7 N 5.200536 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588682 10.913570 13.000269 0.000000 10 C 3.204399 2.955726 4.401679 10.338435 0.000000 11 C 2.479283 4.452842 5.824582 10.008104 1.553577 12 C 3.573772 2.420059 3.593955 10.422398 1.543450 13 C 4.635001 3.282231 4.147056 11.755466 1.526407 14 C 2.980255 5.376712 6.881281 10.009902 2.539114 15 C 1.294938 4.924035 6.454819 8.844519 2.525885 16 C 5.503996 4.073998 4.243767 12.872225 2.558086 17 C 5.433459 3.601767 4.519720 12.109170 2.540345 18 C 1.375662 6.061302 7.812480 6.845122 4.388412 19 C 6.825726 4.960784 4.704377 14.155464 3.846244 20 C 6.768290 4.568901 4.955912 13.453467 3.829488 21 C 6.079082 2.197296 1.320752 12.471233 3.520477 22 C 2.309125 6.451309 7.900412 7.753214 4.739066 23 C 7.344575 5.142721 5.022169 14.393499 4.310439 24 C 2.447950 6.832027 8.743928 5.378830 5.502998 25 C 6.506021 1.320352 1.352013 12.062889 4.057658 26 C 3.733926 7.965300 9.784203 4.820108 6.772920 27 C 2.819334 6.733079 8.828016 4.820966 5.587056 28 C 4.864440 8.861770 10.769282 3.501764 7.875885 29 C 4.200724 7.768295 9.905315 3.502154 6.878356 30 C 5.055084 8.777182 10.828778 2.586319 7.925818 31 C 6.447672 9.929299 12.006373 1.159471 9.245201 32 H 3.318538 4.917752 5.905716 10.904195 2.133013 33 H 3.012049 2.714610 4.196465 9.453201 2.150165 34 H 3.972549 3.295220 3.911232 11.024318 2.194049 35 H 2.725793 5.315891 7.083628 9.203216 2.808863 36 H 4.012506 5.451394 6.766110 10.956120 2.750176 37 H 3.220056 6.383767 7.831218 10.051720 3.485350 38 H 3.786853 2.023476 4.124484 9.705920 1.926968 39 H 5.190630 3.551324 4.893914 11.390036 2.707254 40 H 7.567624 5.763466 5.185409 15.006613 4.704597 41 H 7.498336 5.177002 5.595975 13.842427 4.699246 42 H 6.382256 3.221592 2.148243 13.029379 3.915003 43 H 3.348409 7.280488 8.624415 7.723953 5.746919 44 H 7.236588 2.096538 2.144005 12.309902 4.891405 45 H 4.094353 8.308970 9.962418 5.620155 7.047041 46 H 2.437113 6.042922 8.196176 5.637911 4.827646 47 H 5.827901 9.779885 11.618961 3.482954 8.843858 48 H 4.827374 7.962412 10.164563 3.483763 7.219894 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649802 1.392184 3.572270 4.870704 18 C 3.659717 4.396509 5.859852 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804663 2.431639 4.632966 6.125347 21 C 4.792990 2.523422 3.431664 5.994505 5.375214 22 C 3.902108 4.471722 6.136363 4.769365 2.429429 23 C 5.049565 5.067013 2.784050 5.158044 6.496367 24 C 4.918914 5.538020 6.991657 5.288683 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156187 26 C 6.147539 6.640078 8.275350 6.579048 4.716044 27 C 5.191281 5.842339 7.011909 5.292852 4.107537 28 C 7.333626 7.783396 9.376163 7.637268 5.959760 29 C 6.549447 7.112641 8.277417 6.556577 5.489251 30 C 7.510470 7.994341 9.381564 7.631569 6.287114 31 C 8.882116 9.323308 10.679005 8.929407 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623851 34 H 2.715528 1.085537 2.893332 4.193911 3.012349 35 H 2.152612 4.158873 3.519313 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727419 38 H 3.217452 2.426806 2.678849 3.754482 3.735695 39 H 3.715923 3.897555 2.124791 3.557362 4.884526 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586179 5.717900 3.413973 5.322749 6.973966 42 H 4.943880 2.859311 3.756710 6.230374 5.514561 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211966 7.010661 45 H 6.334651 6.776626 8.535250 6.906686 4.843737 46 H 4.536222 5.281588 6.177564 4.507748 3.699362 47 H 8.271501 8.665056 10.352894 8.619764 6.853692 48 H 7.009062 7.573946 8.532533 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742948 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408849 4.183409 6.832168 4.136896 4.805323 22 C 6.630136 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885411 7.713644 1.466523 9.229003 9.082046 25 C 4.524883 4.138693 7.343676 5.119426 4.769648 26 C 9.089187 9.062413 2.503048 10.450086 10.429768 27 C 8.086089 7.495274 2.473957 9.374116 8.860142 28 C 10.280437 10.050629 3.768628 11.631389 11.428047 29 C 9.401576 8.657394 3.750135 10.671019 10.009274 30 C 10.425304 9.874086 4.258832 11.736598 11.242195 31 C 11.767854 11.088266 5.685660 13.063112 12.444242 32 H 2.762135 3.828109 4.305725 3.979550 4.793998 33 H 4.117597 4.453682 3.625844 5.440117 5.704315 34 H 2.948121 4.201326 4.645747 4.234731 5.203378 35 H 4.561427 3.783864 4.042498 5.577364 4.943082 36 H 3.386636 2.934392 5.317674 4.161630 3.785817 37 H 4.563282 4.567143 4.301573 5.516596 5.516055 38 H 3.950530 2.846108 4.892412 4.996620 4.154609 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350069 4.695240 7.061126 4.014602 5.210200 43 H 7.542370 8.249843 2.210084 8.887729 9.511550 44 H 5.392708 4.652203 8.082068 5.858648 5.164942 45 H 9.207312 9.450300 2.733279 10.574899 10.795519 46 H 7.330123 6.545238 2.659114 8.569876 7.894910 47 H 11.206156 11.074277 4.641329 12.567713 12.451901 48 H 9.742648 8.743321 4.614765 10.953832 10.057212 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761733 8.799863 0.000000 24 C 7.889506 2.532270 9.736538 0.000000 25 C 2.086654 7.655503 5.204227 8.115832 0.000000 26 C 8.910454 3.019374 11.032940 1.398951 9.210005 27 C 8.126285 3.764533 9.687883 1.398626 8.015479 28 C 9.991240 4.399000 12.128452 2.417414 10.087852 29 C 9.296266 4.943702 10.913591 2.418030 9.005905 30 C 10.170412 5.203059 12.078937 2.792512 9.998624 31 C 11.424587 6.606479 13.343501 4.219359 11.110381 32 H 4.767752 4.222083 4.827323 5.677456 5.908663 33 H 3.239185 3.779415 6.088763 4.654236 3.879717 34 H 2.642705 4.402555 5.188256 5.930557 4.126456 35 H 6.314928 4.844165 5.705697 4.822750 6.493040 36 H 5.973254 5.788578 4.299587 6.342465 6.424439 37 H 6.864154 4.693260 5.910816 5.330212 7.510000 38 H 3.744632 5.589148 5.043354 5.593851 3.222445 39 H 4.669771 7.182497 3.363348 7.317101 4.217484 40 H 4.587830 8.500846 2.156269 9.957267 5.816608 41 H 5.637123 9.353545 2.136792 9.739870 5.278686 42 H 1.077124 6.819316 4.894619 8.231684 3.143079 43 H 7.507759 1.076271 9.767087 2.938355 8.439183 44 H 3.127449 8.503143 5.729776 8.726129 1.077030 45 H 9.005018 2.721331 11.277821 2.156389 9.523229 46 H 7.544281 4.025674 8.785911 2.139168 7.330799 47 H 10.825753 5.057555 13.115260 3.397043 10.980269 48 H 9.665393 5.881906 11.063418 3.397907 9.161363 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700700 4.999855 6.808017 6.231123 7.041194 34 H 6.923223 6.443540 8.159210 7.755393 8.531026 35 H 6.172956 4.573600 7.098126 5.754562 6.922980 36 H 7.650975 6.267270 8.691241 7.496008 8.627381 37 H 6.514719 5.462703 7.588449 6.702705 7.674104 38 H 6.891052 5.291596 7.754819 6.369176 7.531026 39 H 8.694441 6.920958 9.574781 7.990969 9.265921 40 H 11.121560 10.208014 12.351329 11.532245 12.544066 41 H 11.112943 9.385132 12.036473 10.454502 11.740941 42 H 9.187474 8.623246 10.347438 9.848527 10.652756 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823156 8.485894 10.599470 9.368202 10.394085 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358939 3.320349 0.000000 34 H 9.900609 2.562847 1.772888 0.000000 35 H 8.158438 3.051447 4.241233 4.684683 0.000000 36 H 9.896337 2.503583 4.718171 4.514449 1.770872 37 H 8.971586 2.478919 4.893474 4.822193 1.768347 38 H 8.703052 4.021760 2.542106 3.481320 3.451792 39 H 10.411922 4.275015 4.487698 4.651916 3.447653 40 H 13.897051 4.515765 6.118435 4.701824 6.461001 41 H 12.878482 5.762691 6.552193 6.205034 5.489081 42 H 11.953088 4.685814 3.631674 2.541024 6.706777 43 H 6.615914 5.155744 4.595135 5.162651 5.902278 44 H 11.418280 6.842989 4.766720 5.174416 7.102115 45 H 4.570566 6.835338 5.862799 6.895530 6.658317 46 H 4.585395 5.543559 4.556058 5.982327 3.686145 47 H 2.667186 8.938090 7.672391 8.974662 8.124944 48 H 2.667297 8.013399 6.747020 8.315304 5.951574 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604981 2.384972 0.000000 40 H 4.984571 6.186024 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207924 6.989137 4.556787 5.337888 4.230141 43 H 6.830527 5.666499 6.564178 8.234038 9.338805 44 H 7.101545 8.264566 3.739656 4.574156 6.584470 45 H 7.985991 6.764691 7.383915 9.193940 11.159248 46 H 5.410241 4.809989 4.430563 5.916684 9.453745 47 H 9.686107 8.518104 8.764762 10.624361 13.251029 48 H 7.716467 7.080955 6.490645 7.973155 11.870866 41 42 43 44 45 41 H 0.000000 42 H 6.128141 0.000000 43 H 10.392405 7.465837 0.000000 44 H 5.474069 4.155702 9.290447 0.000000 45 H 11.551907 9.162471 2.247666 10.213665 0.000000 46 H 8.373044 8.100889 4.775003 7.773785 4.281633 47 H 13.082134 11.137050 4.691922 11.499563 2.448972 48 H 10.396478 10.303188 6.323592 9.414982 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652902371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254707550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2252 2033. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003111 -0.000002141 2 9 0.000000340 -0.000003472 -0.000000992 3 9 0.000000114 -0.000000154 -0.000000601 4 8 -0.000000364 0.000001454 0.000000544 5 7 -0.000000365 -0.000001667 0.000003077 6 7 0.000000387 0.000000255 -0.000001358 7 7 -0.000001547 -0.000000960 0.000003357 8 7 -0.000001802 -0.000002903 0.000004392 9 7 -0.000000412 0.000005102 0.000000496 10 6 0.000000130 -0.000000394 -0.000000008 11 6 0.000000445 -0.000000600 -0.000001818 12 6 -0.000000224 -0.000001782 0.000001407 13 6 0.000000070 -0.000000209 -0.000000251 14 6 0.000000654 0.000000948 -0.000003159 15 6 0.000000529 -0.000001218 -0.000001703 16 6 0.000000244 -0.000001836 -0.000000333 17 6 -0.000000036 0.000001348 0.000000168 18 6 0.000000235 -0.000000487 -0.000001372 19 6 0.000000350 -0.000001843 -0.000000723 20 6 -0.000000130 0.000001422 -0.000000035 21 6 -0.000000339 -0.000002771 0.000003946 22 6 0.000000655 -0.000002690 -0.000001627 23 6 0.000000174 -0.000000152 -0.000000580 24 6 0.000000230 0.000000635 -0.000000930 25 6 -0.000000312 0.000000327 0.000006187 26 6 0.000000210 -0.000000108 -0.000001028 27 6 -0.000000018 0.000002452 -0.000000528 28 6 0.000000063 0.000001095 -0.000000620 29 6 -0.000000144 0.000003597 -0.000000132 30 6 -0.000000144 0.000002933 -0.000000215 31 6 -0.000000294 0.000004088 0.000000186 32 1 0.000000653 -0.000001909 -0.000002423 33 1 -0.000000294 -0.000001657 0.000001683 34 1 0.000000012 -0.000003284 0.000000759 35 1 0.000000480 0.000002261 -0.000002645 36 1 0.000000675 0.000001326 -0.000003266 37 1 0.000001002 0.000000740 -0.000004508 38 1 -0.000000541 0.000001444 0.000001893 39 1 -0.000000232 0.000002610 0.000000435 40 1 0.000000424 -0.000003106 -0.000001083 41 1 -0.000000191 0.000002705 0.000000187 42 1 -0.000000495 -0.000004360 0.000003134 43 1 0.000000610 -0.000003424 -0.000001697 44 1 -0.000001505 0.000000341 0.000006262 45 1 0.000000397 -0.000001523 -0.000001345 46 1 -0.000000060 0.000002952 -0.000000494 47 1 0.000000134 0.000000547 -0.000000674 48 1 -0.000000326 0.000005040 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000721 RMS 0.000000085 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= 1.82D-12 DEPred=-3.42D-11 R=-5.32D-02 Trust test=-5.32D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.18715300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.54104. Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 0.00000 1.83606 R7 2.55139 -0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 0.00000 -0.00000 2.73056 R9 2.53051 0.00000 -0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 0.00000 -0.00000 0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 -0.00000 0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 0.00000 2.61168 R46 2.04022 0.00000 -0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 -0.00000 0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 0.00000 1.55999 A2 1.86499 0.00000 -0.00000 0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 -0.00000 0.00000 2.09293 A4 1.91262 0.00000 -0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 0.00000 -0.00000 1.92141 A13 1.91178 0.00000 -0.00000 0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 -0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 -0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 -0.00000 0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 0.00000 -0.00000 1.91629 A31 1.93006 0.00000 -0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 -0.00000 0.00000 0.00000 2.12250 A53 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 -0.00000 0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88623 0.00000 -0.00000 0.00000 -0.00000 -2.88623 D6 -0.80930 0.00000 -0.00000 0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 -0.00000 0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00001 3.02646 D9 0.01471 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14056 D101 -3.13921 0.00000 -0.00000 0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 -0.00000 0.00000 -0.00000 0.00845 D103 0.00261 0.00000 -0.00000 0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 -0.00000 0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.536037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568471 2.601288 2 9 0 -3.556831 -0.948629 1.732523 3 9 0 -6.924176 -0.956224 -1.508423 4 8 0 -0.782465 0.317862 -1.213070 5 7 0 -2.185507 1.986127 0.811769 6 7 0 1.563809 -1.043262 0.235924 7 7 0 -1.977164 2.728110 -0.296801 8 7 0 -3.799970 3.456475 0.806336 9 7 0 8.661252 0.770485 -1.745170 10 6 0 -1.503146 -0.183679 -0.114885 11 6 0 -0.863791 -1.545510 0.272727 12 6 0 -1.377433 0.813511 1.056459 13 6 0 -2.968400 -0.395094 -0.486710 14 6 0 -0.773886 -2.473140 -0.935646 15 6 0 0.492088 -1.363919 0.888195 16 6 0 -3.929419 -0.769887 0.444910 17 6 0 -3.407409 -0.218017 -1.795943 18 6 0 2.656643 -0.934461 1.064370 19 6 0 -5.260753 -0.964997 0.137153 20 6 0 -4.734541 -0.403544 -2.158099 21 6 0 -3.281045 2.423675 1.445417 22 6 0 2.397078 -1.182607 2.384948 23 6 0 -5.637967 -0.774177 -1.179991 24 6 0 3.953439 -0.572927 0.482733 25 6 0 -2.970370 3.596939 -0.251950 26 6 0 5.120793 -0.537362 1.252851 27 6 0 4.031241 -0.254675 -0.876979 28 6 0 6.331895 -0.191505 0.686089 29 6 0 5.237740 0.091842 -1.455185 30 6 0 6.396812 0.125706 -0.674835 31 6 0 7.646045 0.481603 -1.265302 32 1 0 -1.518439 -1.986332 1.025270 33 1 0 -0.334406 1.113617 1.139817 34 1 0 -1.701160 0.378214 1.996729 35 1 0 -0.098824 -2.050052 -1.675093 36 1 0 -1.754765 -2.608257 -1.388294 37 1 0 -0.394650 -3.447284 -0.632365 38 1 0 -1.022497 1.255015 -1.303305 39 1 0 -2.679159 0.066377 -2.540516 40 1 0 -5.972091 -1.251202 0.896137 41 1 0 -5.068078 -0.265301 -3.175523 42 1 0 -3.649165 1.970921 2.350789 43 1 0 3.071649 -1.160852 3.223302 44 1 0 -3.091759 4.355836 -1.006492 45 1 0 5.088255 -0.786864 2.303841 46 1 0 3.129403 -0.282560 -1.469879 47 1 0 7.228752 -0.167748 1.287754 48 1 0 5.289349 0.337043 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431864 0.000000 3 F 8.722097 4.673629 0.000000 4 O 4.521013 4.240003 6.279422 0.000000 5 N 4.941980 3.367656 6.041168 2.975165 0.000000 6 N 2.557707 5.335702 8.665807 3.075263 4.854499 7 N 5.853856 4.486860 6.286117 2.841857 1.350139 8 N 7.008938 4.507979 5.881384 4.799399 2.183677 9 N 9.329282 12.819175 15.682575 9.469519 11.210170 10 C 3.787834 2.866302 5.650339 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384610 3.809194 12 C 3.544493 2.883049 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145847 6.360438 2.804770 4.993115 15 C 1.743645 4.156814 7.804548 2.977951 4.289308 16 C 5.209062 1.352301 3.580335 3.719599 3.281985 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249311 9.920273 4.310743 5.660393 19 C 6.519251 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127034 4.585653 21 C 5.786123 3.395721 5.781115 4.212470 1.339089 22 C 1.710648 5.994117 10.104225 5.030570 5.789288 23 C 7.460990 3.583894 1.339904 4.976901 4.848285 24 C 3.971890 7.622813 11.064995 5.108624 6.659105 25 C 6.973059 4.994422 6.159756 4.057465 2.083800 26 C 4.693866 8.700597 12.364521 6.454505 7.742388 27 C 4.962488 8.054185 10.996001 4.859271 6.820632 28 C 6.064791 9.972721 13.458235 7.381082 8.792270 29 C 6.276922 9.412148 12.207108 6.029309 7.989493 30 C 6.749112 10.296823 13.390824 7.201988 8.906591 31 C 8.172087 11.684902 14.643012 8.430262 10.160572 32 H 2.789241 2.394176 6.058277 3.295624 4.033732 33 H 3.239411 3.871457 7.397465 2.523898 2.072550 34 H 3.183850 2.296482 6.430141 3.339230 2.055263 35 H 4.385288 4.978232 6.914454 2.507559 5.179717 36 H 4.821290 3.967532 5.428301 3.088405 5.112160 37 H 3.909525 4.672832 7.043264 3.829354 5.900394 38 H 5.132311 4.527157 6.305669 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328692 3.894477 40 H 6.937030 2.573825 2.602957 5.817468 4.982533 41 H 8.298026 5.180707 2.588764 4.749504 5.410790 42 H 5.647599 2.985724 5.846999 4.863298 2.123937 43 H 2.442975 6.797368 11.061086 6.059884 6.584577 44 H 7.926618 5.987975 6.569425 4.656259 3.121360 45 H 4.423411 8.665454 12.603989 6.932131 7.926120 46 H 4.890313 7.443437 10.076198 3.966002 6.212981 47 H 6.762499 10.822957 14.448033 8.406517 9.669230 48 H 7.097245 9.893114 12.322259 6.207995 8.342731 6 7 8 9 10 6 N 0.000000 7 N 5.200532 0.000000 8 N 7.024466 2.251677 0.000000 9 N 7.588683 10.913569 13.000261 0.000000 10 C 3.204397 2.955724 4.401678 10.338436 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573763 2.420059 3.593955 10.422388 1.543450 13 C 4.635001 3.282227 4.147054 11.755471 1.526407 14 C 2.980260 5.376710 6.881281 10.009908 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503995 4.073993 4.243763 12.872226 2.558087 17 C 5.433463 3.601763 4.519718 12.109182 2.540345 18 C 1.375662 6.061302 7.812474 6.845122 4.388412 19 C 6.825726 4.960778 4.704371 14.155468 3.846244 20 C 6.768294 4.568896 4.955909 13.453480 3.829488 21 C 6.079073 2.197296 1.320752 12.471220 3.520477 22 C 2.309125 6.451317 7.900412 7.753214 4.739069 23 C 7.344576 5.142715 5.022165 14.393509 4.310439 24 C 2.447950 6.832026 8.743921 5.378830 5.502998 25 C 6.506017 1.320352 1.352012 12.062884 4.057660 26 C 3.733927 7.965283 9.784178 4.820108 6.772915 27 C 2.819333 6.733094 8.828027 4.820966 5.587063 28 C 4.864441 8.861755 10.769258 3.501764 7.875881 29 C 4.200724 7.768308 9.905324 3.502154 6.878362 30 C 5.055085 8.777181 10.828770 2.586319 7.925819 31 C 6.447673 9.929297 12.006365 1.159471 9.245202 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012038 2.714611 4.196466 9.453188 2.150165 34 H 3.972537 3.295220 3.911231 11.024304 2.194048 35 H 2.725796 5.315890 7.083630 9.203221 2.808864 36 H 4.012509 5.451389 6.766110 10.956125 2.750174 37 H 3.220064 6.383765 7.831217 10.051730 3.485350 38 H 3.786856 2.023475 4.124484 9.705927 1.926968 39 H 5.190635 3.551321 4.893915 11.390051 2.707253 40 H 7.567622 5.763460 5.185402 15.006614 4.704598 41 H 7.498341 5.176997 5.595973 13.842445 4.699245 42 H 6.382245 3.221592 2.148243 13.029363 3.915003 43 H 3.348409 7.280500 8.624418 7.723953 5.746922 44 H 7.236585 2.096538 2.144005 12.309901 4.891406 45 H 4.094355 8.308943 9.962379 5.620154 7.047031 46 H 2.437112 6.042953 8.196204 5.637911 4.827660 47 H 5.827903 9.779862 11.618927 3.482954 8.843851 48 H 4.827374 7.962436 10.164584 3.483763 7.219904 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842446 4.483202 17 C 3.537177 3.649802 1.392184 3.572273 4.870705 18 C 3.659718 4.396502 5.859852 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853594 5.815358 20 C 4.711232 4.804662 2.431639 4.632970 6.125348 21 C 4.792989 2.523421 3.431664 5.994506 5.375211 22 C 3.902107 4.471722 6.136363 4.769364 2.429429 23 C 5.049565 5.067012 2.784050 5.158049 6.496366 24 C 4.918915 5.538010 6.991659 5.288687 3.573656 25 C 5.581912 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640058 8.275346 6.579058 4.716045 27 C 5.191282 5.842341 7.011918 5.292851 4.107537 28 C 7.333628 7.783377 9.376161 7.637278 5.959760 29 C 6.549449 7.112642 8.277426 6.556577 5.489251 30 C 7.510472 7.994331 9.381568 7.631575 6.287114 31 C 8.882118 9.323298 10.679009 8.929413 7.695622 32 H 1.090509 2.803565 2.630686 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158871 3.519319 1.086965 2.718530 36 H 2.163852 4.222285 2.680272 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727420 38 H 3.217453 2.426807 2.678847 3.754480 3.735700 39 H 3.715922 3.897555 2.124791 3.557361 4.884528 40 H 5.154608 5.039804 3.415750 5.645343 6.465167 41 H 5.586179 5.717900 3.413973 5.322752 6.973968 42 H 4.943879 2.859311 3.756710 6.230375 5.514555 43 H 4.933716 5.328006 7.129710 5.814387 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334653 6.776598 8.535242 6.906700 4.843738 46 H 4.536223 5.281602 6.177579 4.507739 3.699362 47 H 8.271503 8.665032 10.352889 8.619777 6.853693 48 H 7.009063 7.573953 8.532546 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742952 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408848 4.183410 6.832159 4.136895 4.805324 22 C 6.630132 7.218196 1.368531 7.983878 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885408 7.713650 1.466523 9.229002 9.082053 25 C 4.524882 4.138696 7.343674 5.119425 4.769650 26 C 9.089179 9.062415 2.503048 10.450080 10.429770 27 C 8.086095 7.495288 2.473957 9.374122 8.860156 28 C 10.280431 10.050633 3.768628 11.631385 11.428052 29 C 9.401582 8.657409 3.750136 10.671027 10.009290 30 C 10.425304 9.874096 4.258832 11.736600 11.242206 31 C 11.767855 11.088277 5.685661 13.063115 12.444255 32 H 2.762133 3.828105 4.305725 3.979547 4.793993 33 H 4.117596 4.453682 3.625837 5.440117 5.704315 34 H 2.948120 4.201326 4.645735 4.234730 5.203378 35 H 4.561435 3.783872 4.042499 5.577373 4.943092 36 H 3.386644 2.934392 5.317676 4.161640 3.785819 37 H 4.563285 4.567143 4.301578 5.516599 5.516057 38 H 3.950529 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516722 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837182 3.391242 1.079588 42 H 3.350067 4.695241 7.061114 4.014601 5.210201 43 H 7.542365 8.249846 2.210084 8.887723 9.511551 44 H 5.392706 4.652205 8.082069 5.858646 5.164942 45 H 9.207299 9.450297 2.733279 10.574888 10.795516 46 H 7.330134 6.545257 2.659115 8.569889 7.894929 47 H 11.206147 11.074278 4.641329 12.567706 12.451903 48 H 9.742658 8.743340 4.614766 10.953844 10.057233 21 22 23 24 25 21 C 0.000000 22 C 6.791838 0.000000 23 C 4.761733 8.799861 0.000000 24 C 7.889495 2.532270 9.736541 0.000000 25 C 2.086654 7.655507 5.204227 8.115828 0.000000 26 C 8.910427 3.019372 11.032938 1.398951 9.209983 27 C 8.126291 3.764534 9.687894 1.398626 8.015494 28 C 9.991214 4.398999 12.128453 2.417414 10.087832 29 C 9.296270 4.943703 10.913603 2.418031 9.005917 30 C 10.170400 5.203059 12.078944 2.792512 9.998619 31 C 11.424575 6.606479 13.343509 4.219360 11.110376 32 H 4.767752 4.222081 4.827319 5.677456 5.908664 33 H 3.239185 3.779419 6.088763 4.654224 3.879717 34 H 2.642705 4.402549 5.188256 5.930543 4.126456 35 H 6.314930 4.844163 5.705707 4.822753 6.493044 36 H 5.973256 5.788578 4.299593 6.342468 6.424440 37 H 6.864154 4.693259 5.910819 5.330220 7.510002 38 H 3.744633 5.589160 5.043351 5.593857 3.222447 39 H 4.669773 7.182502 3.363347 7.317110 4.217488 40 H 4.587827 8.500838 2.156269 9.957264 5.816606 41 H 5.637124 9.353547 2.136792 9.739879 5.278689 42 H 1.077124 6.819308 4.894620 8.231669 3.143079 43 H 7.507758 1.076271 9.767084 2.938355 8.439191 44 H 3.127449 8.503149 5.729774 8.726128 1.077030 45 H 9.004978 2.721328 11.277814 2.156389 9.523194 46 H 7.544302 4.025676 8.785927 2.139168 7.330832 47 H 10.825717 5.057554 13.115258 3.397043 10.980238 48 H 9.665408 5.881908 11.063435 3.397907 9.161388 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700677 4.999857 6.807994 6.231122 7.041181 34 H 6.923199 6.443537 8.159187 7.755389 8.531012 35 H 6.172965 4.573598 7.098136 5.754562 6.922985 36 H 7.650984 6.267268 8.691250 7.496008 8.627386 37 H 6.514737 5.462700 7.588467 6.702706 7.674113 38 H 6.891050 5.291614 7.754817 6.369192 7.531033 39 H 8.694446 6.920975 9.574789 7.990988 9.265934 40 H 11.121551 10.208019 12.351322 11.532250 12.544066 41 H 11.112948 9.385149 12.036481 10.454521 11.740955 42 H 9.187444 8.623248 10.347409 9.848526 10.652740 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823138 8.485913 10.599452 9.368219 10.394084 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358926 3.320352 0.000000 34 H 9.900595 2.562849 1.772888 0.000000 35 H 8.158444 3.051447 4.241229 4.684681 0.000000 36 H 9.896342 2.503584 4.718168 4.514450 1.770872 37 H 8.971596 2.478918 4.893473 4.822192 1.768347 38 H 8.703058 4.021760 2.542107 3.481320 3.451792 39 H 10.411936 4.275011 4.487698 4.651915 3.447660 40 H 13.897052 4.515762 6.118434 4.701824 6.461010 41 H 12.878499 5.762686 6.552193 6.205034 5.489090 42 H 11.953073 4.685814 3.631673 2.541023 6.706778 43 H 6.615914 5.155742 4.595143 5.162646 5.902276 44 H 11.418279 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835340 5.862767 6.895498 6.658330 46 H 4.585395 5.543558 4.556073 5.982335 3.686135 47 H 2.667186 8.938092 7.672362 8.974634 8.124956 48 H 2.667297 8.013399 6.747025 8.315306 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932977 4.791239 0.000000 39 H 3.055452 4.604980 2.384970 0.000000 40 H 4.984582 6.186028 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207928 6.989136 4.556788 5.337890 4.230139 43 H 6.830525 5.666495 6.564192 8.234045 9.338796 44 H 7.101544 8.264567 3.739657 4.574159 6.584466 45 H 7.986004 6.764717 7.383906 9.193940 11.159234 46 H 5.410233 4.809975 4.430594 5.916707 9.453756 47 H 9.686119 8.518126 8.764756 10.624366 13.251019 48 H 7.716463 7.080948 6.490668 7.973178 11.870877 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392408 7.465831 0.000000 44 H 5.474071 4.155702 9.290458 0.000000 45 H 11.551908 9.162428 2.247660 10.213633 0.000000 46 H 8.373065 8.100905 4.775006 7.773822 4.281633 47 H 13.082140 11.137011 4.691919 11.499535 2.448972 48 H 10.396502 10.303198 6.323594 9.415013 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653522721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255327905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2140 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003307 -0.000002067 2 9 0.000000422 -0.000003480 -0.000000829 3 9 0.000000146 -0.000000143 -0.000000611 4 8 -0.000000228 0.000001398 0.000000623 5 7 -0.000000603 -0.000001843 0.000002999 6 7 0.000000326 0.000000126 -0.000001449 7 7 -0.000000809 -0.000000141 0.000004182 8 7 -0.000000969 -0.000002134 0.000005177 9 7 -0.000000419 0.000005085 0.000000494 10 6 0.000000017 -0.000000337 0.000000056 11 6 0.000000456 -0.000000630 -0.000001889 12 6 -0.000000231 -0.000001849 0.000001350 13 6 0.000000066 -0.000000289 -0.000000201 14 6 0.000000658 0.000001028 -0.000003151 15 6 0.000000434 -0.000001022 -0.000001733 16 6 0.000000232 -0.000001834 -0.000000685 17 6 -0.000000080 0.000001356 0.000000152 18 6 0.000000343 -0.000000654 -0.000001314 19 6 0.000000274 -0.000001850 -0.000000768 20 6 -0.000000074 0.000001430 -0.000000034 21 6 -0.000000651 -0.000003096 0.000003597 22 6 0.000000499 -0.000002427 -0.000001626 23 6 0.000000126 -0.000000189 -0.000000438 24 6 0.000000180 0.000000594 -0.000000984 25 6 -0.000001375 -0.000000715 0.000005101 26 6 0.000000284 -0.000000101 -0.000001009 27 6 -0.000000019 0.000002485 -0.000000528 28 6 0.000000104 0.000001068 -0.000000668 29 6 -0.000000161 0.000003629 -0.000000143 30 6 -0.000000124 0.000002917 -0.000000161 31 6 -0.000000302 0.000004112 0.000000193 32 1 0.000000689 -0.000001878 -0.000002441 33 1 -0.000000302 -0.000001665 0.000001670 34 1 0.000000020 -0.000003225 0.000000762 35 1 0.000000479 0.000002238 -0.000002647 36 1 0.000000684 0.000001319 -0.000003261 37 1 0.000001014 0.000000724 -0.000004511 38 1 -0.000000522 0.000001434 0.000001908 39 1 -0.000000262 0.000002597 0.000000440 40 1 0.000000437 -0.000003102 -0.000001094 41 1 -0.000000202 0.000002706 0.000000166 42 1 -0.000000472 -0.000004345 0.000003096 43 1 0.000000588 -0.000003402 -0.000001687 44 1 -0.000001479 0.000000398 0.000006286 45 1 0.000000397 -0.000001541 -0.000001321 46 1 -0.000000063 0.000002976 -0.000000498 47 1 0.000000106 0.000000520 -0.000000677 48 1 -0.000000335 0.000005059 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 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= 1.68D-11 DEPred=-2.54D-11 R=-6.63D-01 Trust test=-6.63D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.17549060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 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=-5.521493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568443 2.601300 2 9 0 -3.556838 -0.948636 1.732519 3 9 0 -6.924165 -0.956238 -1.508446 4 8 0 -0.782461 0.317872 -1.213056 5 7 0 -2.185521 1.986129 0.811776 6 7 0 1.563812 -1.043259 0.235930 7 7 0 -1.977170 2.728117 -0.296791 8 7 0 -3.799992 3.456469 0.806328 9 7 0 8.661255 0.770459 -1.745190 10 6 0 -1.503147 -0.183674 -0.114876 11 6 0 -0.863788 -1.545502 0.272738 12 6 0 -1.377444 0.813516 1.056470 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473134 -0.935633 15 6 0 0.492091 -1.363907 0.888205 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407400 -0.218015 -1.795944 18 6 0 2.656647 -0.934453 1.064374 19 6 0 -5.260752 -0.965008 0.137139 20 6 0 -4.734530 -0.403546 -2.158108 21 6 0 -3.281068 2.423670 1.445412 22 6 0 2.397083 -1.182585 2.384954 23 6 0 -5.637959 -0.774186 -1.180005 24 6 0 3.953443 -0.572926 0.482732 25 6 0 -2.970382 3.596938 -0.251950 26 6 0 5.120804 -0.537388 1.252841 27 6 0 4.031237 -0.254656 -0.876977 28 6 0 6.331905 -0.191537 0.686074 29 6 0 5.237736 0.091854 -1.455187 30 6 0 6.396815 0.125693 -0.674846 31 6 0 7.646047 0.481583 -1.265317 32 1 0 -1.518435 -1.986325 1.025282 33 1 0 -0.334419 1.113626 1.139835 34 1 0 -1.701176 0.378217 1.996738 35 1 0 -0.098824 -2.050044 -1.675083 36 1 0 -1.754762 -2.608258 -1.388278 37 1 0 -0.394639 -3.447276 -0.632351 38 1 0 -1.022494 1.255024 -1.303291 39 1 0 -2.679147 0.066384 -2.540513 40 1 0 -5.972092 -1.251218 0.896119 41 1 0 -5.068062 -0.265302 -3.175534 42 1 0 -3.649195 1.970912 2.350779 43 1 0 3.071654 -1.160821 3.223308 44 1 0 -3.091767 4.355837 -1.006491 45 1 0 5.088271 -0.786907 2.303827 46 1 0 3.129395 -0.282522 -1.469869 47 1 0 7.228767 -0.167801 1.287732 48 1 0 5.289340 0.337070 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722104 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941975 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075261 4.854512 7 N 5.853846 4.486866 6.286123 2.841858 1.350139 8 N 7.008936 4.507982 5.881379 4.799396 2.183677 9 N 9.329282 12.819187 15.682565 9.469518 11.210195 10 C 3.787831 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249321 9.920274 4.310738 5.660405 19 C 6.519259 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585652 21 C 5.786123 3.395721 5.781108 4.212467 1.339089 22 C 1.710648 5.994128 10.104230 5.030561 5.789291 23 C 7.460996 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622824 11.064993 5.108620 6.659122 25 C 6.973052 4.994426 6.159757 4.057462 2.083801 26 C 4.693866 8.700614 12.364523 6.454506 7.742419 27 C 4.962487 8.054190 10.995991 4.859262 6.820637 28 C 6.064791 9.972738 13.458235 7.381084 8.792302 29 C 6.276922 9.412154 12.207096 6.029302 7.989502 30 C 6.749112 10.296834 13.390817 7.201986 8.906613 31 C 8.172087 11.684913 14.643003 8.430260 10.160596 32 H 2.789244 2.394175 6.058282 3.295624 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183852 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507559 5.179716 36 H 4.821293 3.967518 5.428291 3.088414 5.112160 37 H 3.909530 4.672828 7.043261 3.829355 5.900394 38 H 5.132299 4.527158 6.305671 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894474 40 H 6.937040 2.573825 2.602958 5.817469 4.982535 41 H 8.298028 5.180707 2.588763 4.749504 5.410787 42 H 5.647604 2.985722 5.846987 4.863295 2.123937 43 H 2.442975 6.797381 11.061092 6.059873 6.584579 44 H 7.926609 5.987980 6.569428 4.656257 3.121360 45 H 4.423412 8.665476 12.603997 6.932135 7.926159 46 H 4.890312 7.443434 10.076183 3.965985 6.212971 47 H 6.762499 10.822977 14.448036 8.406521 9.669269 48 H 7.097244 9.893115 12.322242 6.207984 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588682 10.913586 13.000291 0.000000 10 C 3.204401 2.955726 4.401676 10.338441 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573777 2.420059 3.593955 10.422410 1.543450 13 C 4.635002 3.282231 4.147050 11.755471 1.526406 14 C 2.980255 5.376713 6.881277 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844519 2.525885 16 C 5.503998 4.073999 4.243762 12.872229 2.558086 17 C 5.433460 3.601765 4.519711 12.109173 2.540345 18 C 1.375662 6.061307 7.812488 6.845122 4.388414 19 C 6.825727 4.960784 4.704370 14.155468 3.846244 20 C 6.768290 4.568900 4.955901 13.453469 3.829487 21 C 6.079087 2.197296 1.320752 12.471252 3.520475 22 C 2.309125 6.451312 7.900419 7.753214 4.739068 23 C 7.344575 5.142720 5.022159 14.393501 4.310438 24 C 2.447950 6.832035 8.743940 5.378830 5.503001 25 C 6.506025 1.320352 1.352013 12.062907 4.057659 26 C 3.733926 7.965307 9.784215 4.820108 6.772923 27 C 2.819334 6.733091 8.828030 4.820966 5.587061 28 C 4.864440 8.861779 10.769297 3.501764 7.875889 29 C 4.200724 7.768310 9.905333 3.502154 6.878362 30 C 5.055084 8.777195 10.828796 2.586319 7.925823 31 C 6.447672 9.929314 12.006393 1.159471 9.245206 32 H 3.318538 4.917752 5.905713 10.904194 2.133013 33 H 3.012055 2.714609 4.196467 9.453215 2.150165 34 H 3.972554 3.295220 3.911232 11.024330 2.194048 35 H 2.725793 5.315891 7.083624 9.203213 2.808862 36 H 4.012506 5.451395 6.766105 10.956117 2.750176 37 H 3.220053 6.383767 7.831214 10.051712 3.485350 38 H 3.786856 2.023476 4.124482 9.705930 1.926969 39 H 5.190630 3.551321 4.893906 11.390038 2.707253 40 H 7.567625 5.763467 5.185403 15.006616 4.704597 41 H 7.498336 5.177000 5.595963 13.842428 4.699245 42 H 6.382261 3.221592 2.148243 13.029399 3.914999 43 H 3.348409 7.280492 8.624424 7.723953 5.746921 44 H 7.236592 2.096538 2.144005 12.309920 4.891406 45 H 4.094353 8.308975 9.962428 5.620155 7.047042 46 H 2.437113 6.042935 8.196190 5.637911 4.827652 47 H 5.827901 9.779894 11.618977 3.482953 8.843862 48 H 4.827374 7.962429 10.164582 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815361 20 C 4.711233 4.804662 2.431639 4.632965 6.125347 21 C 4.792988 2.523421 3.431658 5.994502 5.375216 22 C 3.902108 4.471727 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538028 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156188 26 C 6.147540 6.640085 8.275352 6.579047 4.716045 27 C 5.191282 5.842349 7.011912 5.292850 4.107537 28 C 7.333626 7.783405 9.376166 7.637266 5.959760 29 C 6.549448 7.112653 8.277421 6.556573 5.489251 30 C 7.510471 7.994351 9.381568 7.631566 6.287114 31 C 8.882116 9.323319 10.679009 8.929404 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718531 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756702 6.230368 5.514562 43 H 4.933716 5.328008 7.129712 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776631 8.535251 6.906685 4.843737 46 H 4.536222 5.281599 6.177568 4.507744 3.699362 47 H 8.271501 8.665064 10.352897 8.619763 6.853693 48 H 7.009062 7.573958 8.532537 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742949 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183402 6.832176 4.136891 4.805315 22 C 6.630139 7.218194 1.368531 7.983886 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885414 7.713646 1.466523 9.229005 9.082047 25 C 4.524884 4.138692 7.343682 5.119428 4.769646 26 C 9.089190 9.062414 2.503048 10.450088 10.429769 27 C 8.086093 7.495276 2.473957 9.374118 8.860143 28 C 10.280440 10.050631 3.768628 11.631392 11.428049 29 C 9.401580 8.657397 3.750135 10.671022 10.009276 30 C 10.425307 9.874088 4.258832 11.736601 11.242197 31 C 11.767858 11.088268 5.685660 13.063115 12.444244 32 H 2.762136 3.828110 4.305725 3.979551 4.793999 33 H 4.117597 4.453681 3.625851 5.440117 5.704315 34 H 2.948121 4.201325 4.645753 4.234730 5.203376 35 H 4.561424 3.783862 4.042498 5.577360 4.943079 36 H 3.386632 2.934393 5.317673 4.161626 3.785817 37 H 4.563281 4.567143 4.301570 5.516595 5.516056 38 H 3.950530 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695230 7.061135 4.014592 5.210189 43 H 7.542373 8.249844 2.210084 8.887732 9.511551 44 H 5.392710 4.652202 8.082073 5.858650 5.164941 45 H 9.207314 9.450301 2.733279 10.574901 10.795519 46 H 7.330126 6.545240 2.659115 8.569879 7.894911 47 H 11.206160 11.074278 4.641329 12.567716 12.451902 48 H 9.742652 8.743324 4.614765 10.953835 10.057215 21 22 23 24 25 21 C 0.000000 22 C 6.791848 0.000000 23 C 4.761726 8.799865 0.000000 24 C 7.889517 2.532270 9.736539 0.000000 25 C 2.086654 7.655506 5.204227 8.115841 0.000000 26 C 8.910466 3.019374 11.032942 1.398951 9.210013 27 C 8.126299 3.764533 9.687884 1.398626 8.015492 28 C 9.991254 4.399000 12.128454 2.417414 10.087863 29 C 9.296282 4.943702 10.913593 2.418030 9.005920 30 C 10.170428 5.203059 12.078939 2.792512 9.998638 31 C 11.424605 6.606479 13.343503 4.219359 11.110397 32 H 4.767750 4.222083 4.827324 5.677455 5.908663 33 H 3.239186 3.779419 6.088763 4.654246 3.879716 34 H 2.642706 4.402560 5.188255 5.930565 4.126456 35 H 6.314925 4.844166 5.705693 4.822749 6.493039 36 H 5.973249 5.788578 4.299584 6.342464 6.424440 37 H 6.864151 4.693258 5.910815 5.330208 7.510000 38 H 3.744631 5.589150 5.043353 5.593856 3.222444 39 H 4.669764 7.182497 3.363348 7.317101 4.217481 40 H 4.587825 8.500849 2.156269 9.957269 5.816610 41 H 5.637114 9.353545 2.136792 9.739871 5.278684 42 H 1.077124 6.819325 4.894608 8.231696 3.143079 43 H 7.507767 1.076271 9.767089 2.938355 8.439188 44 H 3.127448 8.503146 5.729777 8.726137 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523234 46 H 7.544294 4.025675 8.785912 2.139168 7.330813 47 H 10.825767 5.057555 13.115262 3.397043 10.980279 48 H 9.665411 5.881907 11.063420 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700709 4.999868 6.808027 6.231137 7.041207 34 H 6.923231 6.443549 8.159219 7.755404 8.531036 35 H 6.172956 4.573598 7.098126 5.754560 6.922979 36 H 7.650974 6.267268 8.691240 7.496006 8.627379 37 H 6.514715 5.462696 7.588444 6.702698 7.674097 38 H 6.891057 5.291605 7.754825 6.369185 7.531034 39 H 8.694441 6.920960 9.574782 7.990972 9.265922 40 H 11.121563 10.208017 12.351332 11.532248 12.544070 41 H 11.112944 9.385133 12.036474 10.454503 11.740942 42 H 9.187487 8.623260 10.347454 9.848543 10.652773 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823164 8.485907 10.599480 9.368218 10.394099 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358952 3.320348 0.000000 34 H 9.900620 2.562846 1.772888 0.000000 35 H 8.158436 3.051447 4.241235 4.684683 0.000000 36 H 9.896335 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542106 3.481320 3.451792 39 H 10.411924 4.275016 4.487697 4.651914 3.447652 40 H 13.897055 4.515765 6.118435 4.701824 6.460997 41 H 12.878483 5.762693 6.552192 6.205032 5.489078 42 H 11.953107 4.685810 3.631675 2.541024 6.706772 43 H 6.615914 5.155744 4.595140 5.162657 5.902279 44 H 11.418297 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862805 6.895536 6.658318 46 H 4.585395 5.543559 4.556072 5.982337 3.686143 47 H 2.667186 8.938090 7.672400 8.974671 8.124944 48 H 2.667297 8.013399 6.747035 8.315315 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055461 4.604982 2.384970 0.000000 40 H 4.984567 6.186022 5.968013 4.938623 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207917 6.989132 4.556785 5.337880 4.230132 43 H 6.830526 5.666496 6.564180 8.234038 9.338808 44 H 7.101546 8.264566 3.739656 4.574154 6.584472 45 H 7.985991 6.764689 7.383917 9.193939 11.159250 46 H 5.410239 4.809981 4.430573 5.916686 9.453747 47 H 9.686106 8.518099 8.764767 10.624362 13.251032 48 H 7.716465 7.080946 6.490656 7.973158 11.870870 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392406 7.465848 0.000000 44 H 5.474068 4.155701 9.290451 0.000000 45 H 11.551907 9.162483 2.247666 10.213670 0.000000 46 H 8.373045 8.100901 4.775003 7.773799 4.281633 47 H 13.082135 11.137066 4.691922 11.499573 2.448973 48 H 10.396479 10.303205 6.323592 9.415001 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651154522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252959663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3140 617. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003281 -0.000002059 2 9 0.000000383 -0.000003461 -0.000000916 3 9 0.000000177 -0.000000139 -0.000000586 4 8 -0.000000218 0.000001368 0.000000621 5 7 -0.000000479 -0.000001767 0.000003020 6 7 0.000000383 0.000000210 -0.000001327 7 7 -0.000001073 -0.000000318 0.000003660 8 7 -0.000001103 -0.000002465 0.000004903 9 7 -0.000000381 0.000005120 0.000000476 10 6 0.000000150 -0.000000360 -0.000000060 11 6 0.000000455 -0.000000555 -0.000001870 12 6 -0.000000193 -0.000001902 0.000001357 13 6 0.000000067 -0.000000246 -0.000000173 14 6 0.000000688 0.000000970 -0.000003184 15 6 0.000000567 -0.000001097 -0.000001760 16 6 0.000000184 -0.000001900 -0.000000382 17 6 -0.000000147 0.000001353 0.000000028 18 6 0.000000254 -0.000000565 -0.000001478 19 6 0.000000305 -0.000001832 -0.000000767 20 6 -0.000000129 0.000001408 -0.000000014 21 6 -0.000000774 -0.000002851 0.000003845 22 6 0.000000603 -0.000002539 -0.000001669 23 6 0.000000118 -0.000000150 -0.000000575 24 6 0.000000208 0.000000603 -0.000000928 25 6 -0.000001027 -0.000000411 0.000005553 26 6 0.000000180 -0.000000100 -0.000001021 27 6 -0.000000006 0.000002433 -0.000000502 28 6 0.000000058 0.000001085 -0.000000635 29 6 -0.000000162 0.000003591 -0.000000127 30 6 -0.000000077 0.000002963 -0.000000261 31 6 -0.000000391 0.000004056 0.000000246 32 1 0.000000645 -0.000001885 -0.000002410 33 1 -0.000000277 -0.000001639 0.000001677 34 1 -0.000000002 -0.000003285 0.000000803 35 1 0.000000480 0.000002244 -0.000002632 36 1 0.000000673 0.000001327 -0.000003260 37 1 0.000001003 0.000000740 -0.000004506 38 1 -0.000000550 0.000001445 0.000001942 39 1 -0.000000238 0.000002594 0.000000438 40 1 0.000000427 -0.000003099 -0.000001082 41 1 -0.000000181 0.000002704 0.000000194 42 1 -0.000000459 -0.000004357 0.000003120 43 1 0.000000606 -0.000003404 -0.000001668 44 1 -0.000001475 0.000000350 0.000006287 45 1 0.000000402 -0.000001504 -0.000001340 46 1 -0.000000051 0.000002951 -0.000000500 47 1 0.000000133 0.000000552 -0.000000650 48 1 -0.000000336 0.000005041 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000046 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -3.09D-11 DEPred=-5.52D-12 R= 5.60D+00 Trust test= 5.60D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.13496669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 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0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000032 0.000004 NO Predicted change in Energy=-1.620561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744616 -1.568481 2.601281 2 9 0 -3.556829 -0.948628 1.732524 3 9 0 -6.924181 -0.956213 -1.508415 4 8 0 -0.782466 0.317859 -1.213076 5 7 0 -2.185501 1.986124 0.811770 6 7 0 1.563808 -1.043266 0.235919 7 7 0 -1.977163 2.728106 -0.296803 8 7 0 -3.799959 3.456477 0.806346 9 7 0 8.661252 0.770497 -1.745161 10 6 0 -1.503146 -0.183683 -0.114889 11 6 0 -0.863792 -1.545515 0.272720 12 6 0 -1.377428 0.813506 1.056456 13 6 0 -2.968401 -0.395094 -0.486711 14 6 0 -0.773889 -2.473143 -0.935655 15 6 0 0.492087 -1.363926 0.888189 16 6 0 -3.929419 -0.769885 0.444911 17 6 0 -3.407412 -0.218016 -1.795943 18 6 0 2.656641 -0.934465 1.064366 19 6 0 -5.260755 -0.964991 0.137157 20 6 0 -4.734546 -0.403539 -2.158096 21 6 0 -3.281033 2.423676 1.445425 22 6 0 2.397075 -1.182615 2.384943 23 6 0 -5.637971 -0.774169 -1.179986 24 6 0 3.953437 -0.572927 0.482732 25 6 0 -2.970364 3.596938 -0.251945 26 6 0 5.120786 -0.537339 1.252858 27 6 0 4.031245 -0.254697 -0.876985 28 6 0 6.331888 -0.191478 0.686098 29 6 0 5.237745 0.091822 -1.455188 30 6 0 6.396811 0.125711 -0.674830 31 6 0 7.646044 0.481611 -1.265294 32 1 0 -1.518440 -1.986338 1.025263 33 1 0 -0.334401 1.113610 1.139812 34 1 0 -1.701154 0.378208 1.996726 35 1 0 -0.098826 -2.050054 -1.675101 36 1 0 -1.754768 -2.608258 -1.388303 37 1 0 -0.394654 -3.447288 -0.632375 38 1 0 -1.022498 1.255011 -1.303310 39 1 0 -2.679164 0.066376 -2.540517 40 1 0 -5.972092 -1.251194 0.896143 41 1 0 -5.068085 -0.265295 -3.175520 42 1 0 -3.649149 1.970924 2.350799 43 1 0 3.071646 -1.160862 3.223298 44 1 0 -3.091756 4.355836 -1.006486 45 1 0 5.088243 -0.786822 2.303852 46 1 0 3.129412 -0.282601 -1.469890 47 1 0 7.228740 -0.167701 1.287769 48 1 0 5.289359 0.337006 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431860 0.000000 3 F 8.722094 4.673629 0.000000 4 O 4.521014 4.240004 6.279423 0.000000 5 N 4.941978 3.367654 6.041167 2.975166 0.000000 6 N 2.557707 5.335701 8.665809 3.075264 4.854495 7 N 5.853856 4.486857 6.286112 2.841857 1.350139 8 N 7.008934 4.507978 5.881388 4.799402 2.183677 9 N 9.329282 12.819172 15.682579 9.469520 11.210160 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120857 6.344134 2.384609 3.809194 12 C 3.544490 2.883049 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822974 14 C 3.954009 4.145851 6.360443 2.804769 4.993115 15 C 1.743645 4.156813 7.804548 2.977952 4.289306 16 C 5.209058 1.352301 3.580335 3.719599 3.281984 17 C 6.196666 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249307 9.920273 4.310744 5.660387 19 C 6.519247 2.334272 2.339866 4.850144 4.315248 20 C 7.350508 4.101349 2.349901 4.127035 4.585654 21 C 5.786118 3.395721 5.781120 4.212472 1.339089 22 C 1.710648 5.994111 10.104223 5.030571 5.789282 23 C 7.460987 3.583895 1.339904 4.976902 4.848284 24 C 3.971890 7.622809 11.064997 5.108624 6.659096 25 C 6.973057 4.994420 6.159754 4.057466 2.083800 26 C 4.693865 8.700588 12.364518 6.454500 7.742367 27 C 4.962489 8.054188 10.996008 4.859279 6.820638 28 C 6.064790 9.972713 13.458235 7.381079 8.792250 29 C 6.276923 9.412150 12.207115 6.029316 7.989496 30 C 6.749111 10.296820 13.390827 7.201989 8.906581 31 C 8.172086 11.684899 14.643016 8.430263 10.160562 32 H 2.789240 2.394178 6.058276 3.295624 4.033732 33 H 3.239411 3.871457 7.397465 2.523898 2.072550 34 H 3.183845 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978235 6.914459 2.507557 5.179717 36 H 4.821290 3.967537 5.428306 3.088403 5.112161 37 H 3.909525 4.672836 7.043268 3.829353 5.900394 38 H 5.132312 4.527156 6.305668 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894479 40 H 6.937026 2.573825 2.602957 5.817469 4.982531 41 H 8.298024 5.180707 2.588764 4.749504 5.410791 42 H 5.647591 2.985728 5.847008 4.863301 2.123937 43 H 2.442975 6.797362 11.061083 6.059885 6.584571 44 H 7.926617 5.987972 6.569420 4.656260 3.121360 45 H 4.423410 8.665441 12.603984 6.932123 7.926089 46 H 4.890315 7.443444 10.076209 3.966018 6.213001 47 H 6.762497 10.822946 14.448030 8.406511 9.669202 48 H 7.097246 9.893119 12.322271 6.208006 8.342743 6 7 8 9 10 6 N 0.000000 7 N 5.200531 0.000000 8 N 7.024463 2.251677 0.000000 9 N 7.588684 10.913563 13.000248 0.000000 10 C 3.204397 2.955723 4.401680 10.338435 0.000000 11 C 2.479284 4.452840 5.824582 10.008108 1.553577 12 C 3.573759 2.420059 3.593955 10.422379 1.543451 13 C 4.635002 3.282224 4.147057 11.755472 1.526407 14 C 2.980262 5.376708 6.881284 10.009914 2.539114 15 C 1.294938 4.924036 6.454816 8.844520 2.525885 16 C 5.503995 4.073989 4.243764 12.872225 2.558087 17 C 5.433464 3.601760 4.519724 12.109186 2.540345 18 C 1.375662 6.061299 7.812466 6.845122 4.388410 19 C 6.825726 4.960772 4.704372 14.155469 3.846244 20 C 6.768296 4.568892 4.955915 13.453486 3.829488 21 C 6.079068 2.197296 1.320752 12.471206 3.520480 22 C 2.309125 6.451315 7.900404 7.753213 4.739067 23 C 7.344578 5.142709 5.022168 14.393512 4.310439 24 C 2.447951 6.832021 8.743911 5.378830 5.502996 25 C 6.506015 1.320352 1.352012 12.062875 4.057661 26 C 3.733928 7.965266 9.784152 4.820108 6.772908 27 C 2.819334 6.733105 8.828034 4.820966 5.587067 28 C 4.864441 8.861738 10.769232 3.501764 7.875875 29 C 4.200724 7.768317 9.905329 3.502154 6.878366 30 C 5.055086 8.777176 10.828759 2.586319 7.925817 31 C 6.447673 9.929292 12.006353 1.159471 9.245200 32 H 3.318539 4.917750 5.905716 10.904197 2.133013 33 H 3.012032 2.714613 4.196465 9.453177 2.150165 34 H 3.972531 3.295220 3.911231 11.024294 2.194048 35 H 2.725798 5.315889 7.083633 9.203227 2.808864 36 H 4.012511 5.451386 6.766114 10.956131 2.750174 37 H 3.220067 6.383764 7.831220 10.051738 3.485350 38 H 3.786856 2.023475 4.124487 9.705926 1.926968 39 H 5.190637 3.551319 4.893921 11.390057 2.707253 40 H 7.567623 5.763454 5.185402 15.006614 4.704598 41 H 7.498344 5.176993 5.595980 13.842452 4.699246 42 H 6.382239 3.221592 2.148243 13.029347 3.915007 43 H 3.348409 7.280498 8.624409 7.723952 5.746921 44 H 7.236584 2.096538 2.144005 12.309894 4.891406 45 H 4.094356 8.308916 9.962342 5.620154 7.047020 46 H 2.437112 6.042980 8.196228 5.637911 4.827671 47 H 5.827904 9.779838 11.618892 3.482954 8.843842 48 H 4.827374 7.962455 10.164600 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874823 3.847592 2.481827 0.000000 16 C 3.166910 3.064926 1.389944 3.842450 4.483202 17 C 3.537177 3.649802 1.392184 3.572274 4.870705 18 C 3.659718 4.396496 5.859851 4.258655 2.213768 19 C 4.437191 4.369026 2.443129 4.853598 5.815358 20 C 4.711232 4.804663 2.431639 4.632972 6.125348 21 C 4.792991 2.523421 3.431668 5.994509 5.375209 22 C 3.902107 4.471717 6.136360 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158053 6.496366 24 C 4.918916 5.538003 6.991658 5.288691 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147542 6.640040 8.275341 6.579066 4.716045 27 C 5.191283 5.842345 7.011924 5.292850 4.107538 28 C 7.333629 7.783361 9.376157 7.637286 5.959761 29 C 6.549450 7.112643 8.277431 6.556577 5.489252 30 C 7.510473 7.994323 9.381568 7.631580 6.287115 31 C 8.882119 9.323289 10.679010 8.929418 7.695622 32 H 1.090509 2.803566 2.630685 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167195 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012340 35 H 2.152612 4.158870 3.519322 1.086965 2.718530 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727420 38 H 3.217453 2.426808 2.678847 3.754479 3.735702 39 H 3.715921 3.897555 2.124791 3.557361 4.884529 40 H 5.154610 5.039804 3.415750 5.645348 6.465167 41 H 5.586179 5.717900 3.413973 5.322754 6.973968 42 H 4.943881 2.859311 3.756716 6.230380 5.514552 43 H 4.933715 5.328001 7.129708 5.814388 3.485412 44 H 6.436313 4.443282 4.780870 7.211968 7.010663 45 H 6.334654 6.776573 8.535233 6.906712 4.843738 46 H 4.536223 5.281617 6.177590 4.507731 3.699363 47 H 8.271504 8.665010 10.352882 8.619788 6.853693 48 H 7.009065 7.573961 8.532555 6.864853 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742952 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080581 2.420807 0.000000 21 C 3.408851 4.183416 6.832150 4.136898 4.805331 22 C 6.630128 7.218195 1.368531 7.983875 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885407 7.713652 1.466523 9.229001 9.082055 25 C 4.524880 4.138698 7.343669 5.119423 4.769651 26 C 9.089173 9.062412 2.503048 10.450075 10.429769 27 C 8.086099 7.495296 2.473957 9.374127 8.860164 28 C 10.280425 10.050632 3.768628 11.631381 11.428052 29 C 9.401586 8.657417 3.750136 10.671032 10.009299 30 C 10.425303 9.874100 4.258832 11.736601 11.242211 31 C 11.767854 11.088281 5.685661 13.063116 12.444260 32 H 2.762134 3.828103 4.305725 3.979547 4.793992 33 H 4.117596 4.453682 3.625829 5.440116 5.704316 34 H 2.948120 4.201326 4.645727 4.234730 5.203378 35 H 4.561439 3.783875 4.042502 5.577378 4.943096 36 H 3.386649 2.934392 5.317677 4.161645 3.785821 37 H 4.563288 4.567144 4.301582 5.516604 5.516058 38 H 3.950528 2.846105 4.892418 4.996616 4.154606 39 H 3.342941 1.079637 6.516723 3.859828 2.142817 40 H 2.146574 3.859062 8.636182 1.078875 3.402706 41 H 3.828667 2.159468 8.837183 3.391242 1.079588 42 H 3.350074 4.695249 7.061103 4.014609 5.210211 43 H 7.542361 8.249845 2.210084 8.887718 9.511550 44 H 5.392703 4.652205 8.082065 5.858641 5.164941 45 H 9.207289 9.450292 2.733279 10.574879 10.795512 46 H 7.330144 6.545270 2.659115 8.569898 7.894941 47 H 11.206139 11.074274 4.641328 12.567699 12.451901 48 H 9.742666 8.743352 4.614766 10.953853 10.057246 21 22 23 24 25 21 C 0.000000 22 C 6.791829 0.000000 23 C 4.761738 8.799859 0.000000 24 C 7.889484 2.532270 9.736541 0.000000 25 C 2.086654 7.655502 5.204226 8.115821 0.000000 26 C 8.910401 3.019371 11.032936 1.398951 9.209962 27 C 8.126295 3.764534 9.687900 1.398626 8.015504 28 C 9.991189 4.398998 12.128451 2.417414 10.087811 29 C 9.296272 4.943703 10.913610 2.418031 9.005926 30 C 10.170388 5.203059 12.078947 2.792512 9.998612 31 C 11.424562 6.606478 13.343513 4.219359 11.110368 32 H 4.767755 4.222080 4.827319 5.677456 5.908664 33 H 3.239184 3.779413 6.088763 4.654215 3.879718 34 H 2.642705 4.402540 5.188256 5.930534 4.126456 35 H 6.314933 4.844165 5.705712 4.822757 6.493045 36 H 5.973261 5.788579 4.299598 6.342472 6.424441 37 H 6.864157 4.693262 5.910822 5.330226 7.510003 38 H 3.744636 5.589160 5.043350 5.593857 3.222448 39 H 4.669780 7.182502 3.363347 7.317113 4.217491 40 H 4.587830 8.500834 2.156269 9.957262 5.816602 41 H 5.637131 9.353547 2.136792 9.739882 5.278690 42 H 1.077124 6.819296 4.894629 8.231656 3.143079 43 H 7.507747 1.076271 9.767081 2.938355 8.439186 44 H 3.127449 8.503146 5.729770 8.726123 1.077030 45 H 9.004941 2.721326 11.277808 2.156389 9.523162 46 H 7.544322 4.025678 8.785937 2.139168 7.330859 47 H 10.825683 5.057552 13.115254 3.397043 10.980208 48 H 9.665420 5.881908 11.063446 3.397907 9.161408 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116873 8.060038 7.491156 8.366736 33 H 5.700656 4.999860 6.807975 6.231122 7.041171 34 H 6.923180 6.443538 8.159170 7.755388 8.531003 35 H 6.172974 4.573597 7.098145 5.754563 6.922991 36 H 7.650992 6.267268 8.691258 7.496009 8.627391 37 H 6.514751 5.462697 7.588480 6.702704 7.674120 38 H 6.891041 5.291625 7.754809 6.369201 7.531033 39 H 8.694445 6.920984 9.574789 7.990997 9.265939 40 H 11.121545 10.208023 12.351317 11.532254 12.544066 41 H 11.112948 9.385158 12.036483 10.454531 11.740961 42 H 9.187416 8.623249 10.347382 9.848525 10.652725 43 H 2.910394 4.307469 4.243380 5.305604 5.282746 44 H 9.823117 8.485926 10.599433 9.368230 10.394078 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358915 3.320354 0.000000 34 H 9.900585 2.562850 1.772888 0.000000 35 H 8.158449 3.051447 4.241227 4.684680 0.000000 36 H 9.896348 2.503584 4.718168 4.514451 1.770872 37 H 8.971603 2.478918 4.893472 4.822192 1.768348 38 H 8.703058 4.021760 2.542108 3.481320 3.451790 39 H 10.411942 4.275009 4.487698 4.651916 3.447661 40 H 13.897052 4.515763 6.118434 4.701824 6.461015 41 H 12.878506 5.762685 6.552193 6.205034 5.489094 42 H 11.953057 4.685817 3.631671 2.541022 6.706782 43 H 6.615913 5.155741 4.595138 5.162638 5.902277 44 H 11.418273 6.842988 4.766721 5.174416 7.102120 45 H 4.570565 6.835342 5.862738 6.895472 6.658342 46 H 4.585395 5.543558 4.556089 5.982346 3.686127 47 H 2.667186 8.938094 7.672337 8.974611 8.124967 48 H 2.667297 8.013399 6.747032 8.315311 5.951568 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932975 4.791238 0.000000 39 H 3.055450 4.604979 2.384969 0.000000 40 H 4.984589 6.186033 5.968009 4.938623 0.000000 41 H 4.434150 6.199485 4.709913 2.494029 4.285751 42 H 6.207936 6.989141 4.556790 5.337898 4.230146 43 H 6.830526 5.666498 6.564193 8.234045 9.338790 44 H 7.101544 8.264567 3.739659 4.574161 6.584460 45 H 7.986015 6.764737 7.383891 9.193937 11.159225 46 H 5.410227 4.809960 4.430616 5.916721 9.453764 47 H 9.686129 8.518144 8.764744 10.624365 13.251011 48 H 7.716461 7.080941 6.490683 7.973191 11.870884 41 42 43 44 45 41 H 0.000000 42 H 6.128153 0.000000 43 H 10.392407 7.465816 0.000000 44 H 5.474070 4.155702 9.290455 0.000000 45 H 11.551905 9.162389 2.247655 10.213601 0.000000 46 H 8.373078 8.100921 4.775008 7.773852 4.281633 47 H 13.082140 11.136975 4.691916 11.499506 2.448972 48 H 10.396516 10.303206 6.323595 9.415037 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654949620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256754817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1649 1495. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003338 -0.000002019 2 9 0.000000446 -0.000003486 -0.000000839 3 9 0.000000119 -0.000000142 -0.000000643 4 8 -0.000000241 0.000001421 0.000000623 5 7 -0.000000781 -0.000001861 0.000003035 6 7 0.000000233 0.000000119 -0.000001478 7 7 -0.000000642 -0.000000051 0.000004360 8 7 -0.000000914 -0.000002101 0.000005414 9 7 -0.000000403 0.000005053 0.000000505 10 6 -0.000000122 -0.000000276 0.000000084 11 6 0.000000529 -0.000000824 -0.000001936 12 6 -0.000000218 -0.000001858 0.000001325 13 6 0.000000062 -0.000000319 -0.000000143 14 6 0.000000646 0.000001092 -0.000003110 15 6 0.000000371 -0.000000951 -0.000001761 16 6 0.000000315 -0.000001777 -0.000000820 17 6 -0.000000067 0.000001361 0.000000183 18 6 0.000000428 -0.000000689 -0.000001237 19 6 0.000000255 -0.000001864 -0.000000766 20 6 -0.000000022 0.000001454 -0.000000058 21 6 -0.000000646 -0.000003113 0.000003447 22 6 0.000000437 -0.000002378 -0.000001612 23 6 0.000000135 -0.000000224 -0.000000322 24 6 0.000000159 0.000000564 -0.000000988 25 6 -0.000001474 -0.000000877 0.000004884 26 6 0.000000318 -0.000000060 -0.000000954 27 6 -0.000000022 0.000002470 -0.000000560 28 6 0.000000125 0.000001058 -0.000000710 29 6 -0.000000106 0.000003659 -0.000000155 30 6 -0.000000108 0.000002892 -0.000000161 31 6 -0.000000333 0.000004164 0.000000169 32 1 0.000000692 -0.000001856 -0.000002462 33 1 -0.000000284 -0.000001682 0.000001655 34 1 0.000000015 -0.000003188 0.000000772 35 1 0.000000475 0.000002229 -0.000002641 36 1 0.000000683 0.000001318 -0.000003264 37 1 0.000001012 0.000000719 -0.000004505 38 1 -0.000000516 0.000001445 0.000001883 39 1 -0.000000258 0.000002602 0.000000431 40 1 0.000000446 -0.000003101 -0.000001098 41 1 -0.000000212 0.000002703 0.000000157 42 1 -0.000000450 -0.000004319 0.000003039 43 1 0.000000572 -0.000003421 -0.000001695 44 1 -0.000001487 0.000000432 0.000006276 45 1 0.000000392 -0.000001552 -0.000001325 46 1 -0.000000078 0.000002990 -0.000000495 47 1 0.000000096 0.000000501 -0.000000676 48 1 -0.000000344 0.000005059 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001870 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 0.000000052 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -5.18D-11 DEPred=-1.62D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.52700230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 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-0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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=-1.725375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568437 2.601300 2 9 0 -3.556839 -0.948640 1.732518 3 9 0 -6.924163 -0.956242 -1.508450 4 8 0 -0.782461 0.317877 -1.213053 5 7 0 -2.185526 1.986129 0.811780 6 7 0 1.563813 -1.043257 0.235929 7 7 0 -1.977174 2.728120 -0.296784 8 7 0 -3.800000 3.456466 0.806332 9 7 0 8.661259 0.770446 -1.745193 10 6 0 -1.503147 -0.183671 -0.114874 11 6 0 -0.863787 -1.545500 0.272738 12 6 0 -1.377447 0.813517 1.056473 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773880 -2.473130 -0.935635 15 6 0 0.492092 -1.363903 0.888205 16 6 0 -3.929420 -0.769896 0.444903 17 6 0 -3.407399 -0.218012 -1.795944 18 6 0 2.656648 -0.934450 1.064373 19 6 0 -5.260751 -0.965013 0.137136 20 6 0 -4.734528 -0.403544 -2.158109 21 6 0 -3.281076 2.423666 1.445414 22 6 0 2.397083 -1.182579 2.384954 23 6 0 -5.637958 -0.774188 -1.180008 24 6 0 3.953445 -0.572926 0.482730 25 6 0 -2.970388 3.596938 -0.251945 26 6 0 5.120805 -0.537382 1.252841 27 6 0 4.031241 -0.254665 -0.876980 28 6 0 6.331907 -0.191534 0.686074 29 6 0 5.237741 0.091842 -1.455191 30 6 0 6.396818 0.125686 -0.674848 31 6 0 7.646051 0.481573 -1.265320 32 1 0 -1.518433 -1.986324 1.025282 33 1 0 -0.334423 1.113629 1.139840 34 1 0 -1.701180 0.378217 1.996740 35 1 0 -0.098825 -2.050037 -1.675085 36 1 0 -1.754760 -2.608255 -1.388278 37 1 0 -0.394635 -3.447271 -0.632354 38 1 0 -1.022496 1.255029 -1.303286 39 1 0 -2.679146 0.066391 -2.540511 40 1 0 -5.972092 -1.251226 0.896115 41 1 0 -5.068060 -0.265298 -3.175535 42 1 0 -3.649204 1.970906 2.350780 43 1 0 3.071655 -1.160815 3.223308 44 1 0 -3.091773 4.355839 -1.006484 45 1 0 5.088271 -0.786894 2.303829 46 1 0 3.129400 -0.282536 -1.469873 47 1 0 7.228768 -0.167793 1.287732 48 1 0 5.289346 0.337050 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240003 6.279422 0.000000 5 N 4.941973 3.367660 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075262 4.854516 7 N 5.853843 4.486867 6.286125 2.841858 1.350139 8 N 7.008934 4.507983 5.881377 4.799395 2.183677 9 N 9.329282 12.819191 15.682567 9.469522 11.210207 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145837 6.360429 2.804773 4.993115 15 C 1.743646 4.156819 7.804549 2.977945 4.289312 16 C 5.209068 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310738 5.660410 19 C 6.519259 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127034 4.585650 21 C 5.786122 3.395722 5.781105 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030559 5.789292 23 C 7.460996 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622827 11.064994 5.108622 6.659129 25 C 6.973049 4.994427 6.159756 4.057462 2.083801 26 C 4.693866 8.700616 12.364523 6.454506 7.742423 27 C 4.962488 8.054194 10.995993 4.859267 6.820650 28 C 6.064791 9.972740 13.458236 7.381085 8.792308 29 C 6.276922 9.412158 12.207098 6.029308 7.989516 30 C 6.749112 10.296838 13.390818 7.201989 8.906623 31 C 8.172087 11.684917 14.643004 8.430264 10.160607 32 H 2.789244 2.394174 6.058283 3.295624 4.033730 33 H 3.239396 3.871458 7.397464 2.523898 2.072549 34 H 3.183851 2.296483 6.430139 3.339230 2.055263 35 H 4.385294 4.978222 6.914434 2.507559 5.179716 36 H 4.821293 3.967515 5.428289 3.088417 5.112160 37 H 3.909533 4.672826 7.043260 3.829355 5.900394 38 H 5.132296 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894472 40 H 6.937041 2.573825 2.602958 5.817468 4.982536 41 H 8.298028 5.180707 2.588763 4.749503 5.410786 42 H 5.647604 2.985722 5.846983 4.863294 2.123937 43 H 2.442975 6.797382 11.061093 6.059872 6.584579 44 H 7.926606 5.987981 6.569428 4.656257 3.121360 45 H 4.423412 8.665476 12.603996 6.932133 7.926158 46 H 4.890312 7.443439 10.076185 3.965994 6.212988 47 H 6.762499 10.822979 14.448036 8.406521 9.669273 48 H 7.097245 9.893120 12.322244 6.207992 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588683 10.913598 13.000306 0.000000 10 C 3.204403 2.955727 4.401676 10.338445 0.000000 11 C 2.479284 4.452843 5.824579 10.008105 1.553577 12 C 3.573782 2.420059 3.593955 10.422419 1.543450 13 C 4.635003 3.282233 4.147049 11.755474 1.526406 14 C 2.980253 5.376713 6.881275 10.009896 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.074001 4.243762 12.872232 2.558086 17 C 5.433460 3.601766 4.519708 12.109175 2.540345 18 C 1.375662 6.061310 7.812492 6.845121 4.388416 19 C 6.825728 4.960786 4.704369 14.155471 3.846243 20 C 6.768290 4.568901 4.955898 13.453470 3.829487 21 C 6.079092 2.197296 1.320752 12.471266 3.520474 22 C 2.309125 6.451311 7.900420 7.753214 4.739067 23 C 7.344575 5.142722 5.022158 14.393503 4.310438 24 C 2.447950 6.832041 8.743948 5.378830 5.503004 25 C 6.506029 1.320352 1.352013 12.062921 4.057658 26 C 3.733927 7.965309 9.784219 4.820108 6.772924 27 C 2.819334 6.733104 8.828045 4.820966 5.587066 28 C 4.864440 8.861784 10.769304 3.501763 7.875891 29 C 4.200724 7.768324 9.905349 3.502154 6.878367 30 C 5.055085 8.777205 10.828808 2.586319 7.925827 31 C 6.447672 9.929325 12.006407 1.159471 9.245210 32 H 3.318538 4.917752 5.905713 10.904194 2.133013 33 H 3.012061 2.714608 4.196467 9.453227 2.150165 34 H 3.972558 3.295220 3.911232 11.024339 2.194048 35 H 2.725793 5.315891 7.083622 9.203212 2.808861 36 H 4.012505 5.451397 6.766103 10.956115 2.750177 37 H 3.220050 6.383768 7.831214 10.051705 3.485350 38 H 3.786858 2.023476 4.124481 9.705937 1.926969 39 H 5.190630 3.551321 4.893902 11.390040 2.707253 40 H 7.567626 5.763469 5.185403 15.006619 4.704597 41 H 7.498336 5.177001 5.595960 13.842429 4.699245 42 H 6.382266 3.221592 2.148243 13.029413 3.914998 43 H 3.348409 7.280491 8.624425 7.723953 5.746920 44 H 7.236595 2.096538 2.144005 12.309935 4.891406 45 H 4.094354 8.308972 9.962427 5.620154 7.047042 46 H 2.437113 6.042953 8.196208 5.637911 4.827659 47 H 5.827902 9.779896 11.618981 3.482953 8.843862 48 H 4.827374 7.962448 10.164602 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396519 5.859855 4.258649 2.213768 19 C 4.437189 4.369027 2.443129 4.853583 5.815361 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431656 5.994500 5.375217 22 C 3.902108 4.471727 6.136364 4.769365 2.429430 23 C 5.049564 5.067012 2.784050 5.158040 6.496367 24 C 4.918914 5.538034 6.991661 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147540 6.640088 8.275353 6.579047 4.716045 27 C 5.191282 5.842360 7.011916 5.292846 4.107537 28 C 7.333627 7.783410 9.376167 7.637265 5.959760 29 C 6.549448 7.112664 8.277425 6.556570 5.489251 30 C 7.510471 7.994360 9.381570 7.631564 6.287114 31 C 8.882117 9.323328 10.679011 8.929401 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217453 2.426807 2.678849 3.754483 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645331 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943877 2.859311 3.756699 6.230366 5.514564 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010662 45 H 6.334651 6.776631 8.535251 6.906687 4.843737 46 H 4.536222 5.281612 6.177573 4.507738 3.699362 47 H 8.271502 8.665067 10.352897 8.619763 6.853693 48 H 7.009063 7.573972 8.532542 6.864850 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408843 4.183399 6.832181 4.136889 4.805312 22 C 6.630139 7.218193 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713646 1.466523 9.229007 9.082048 25 C 4.524884 4.138690 7.343685 5.119428 4.769644 26 C 9.089191 9.062414 2.503048 10.450089 10.429769 27 C 8.086096 7.495279 2.473957 9.374121 8.860145 28 C 10.280442 10.050631 3.768628 11.631393 11.428049 29 C 9.401584 8.657399 3.750136 10.671025 10.009278 30 C 10.425310 9.874090 4.258832 11.736603 11.242198 31 C 11.767861 11.088270 5.685660 13.063117 12.444245 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625856 5.440117 5.704314 34 H 2.948120 4.201324 4.645758 4.234730 5.203376 35 H 4.561421 3.783859 4.042498 5.577357 4.943076 36 H 3.386629 2.934394 5.317673 4.161623 3.785816 37 H 4.563279 4.567144 4.301567 5.516594 5.516056 38 H 3.950531 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516715 3.859828 2.142817 40 H 2.146574 3.859063 8.636192 1.078875 3.402707 41 H 3.828666 2.159468 8.837177 3.391242 1.079588 42 H 3.350058 4.695227 7.061141 4.014589 5.210184 43 H 7.542374 8.249843 2.210084 8.887733 9.511551 44 H 5.392711 4.652201 8.082076 5.858651 5.164940 45 H 9.207314 9.450300 2.733279 10.574901 10.795519 46 H 7.330131 6.545244 2.659115 8.569882 7.894914 47 H 11.206161 11.074278 4.641329 12.567717 12.451901 48 H 9.742657 8.743327 4.614765 10.953839 10.057217 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761723 8.799865 0.000000 24 C 7.889525 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204226 8.115847 0.000000 26 C 8.910471 3.019374 11.032942 1.398951 9.210016 27 C 8.126312 3.764533 9.687886 1.398626 8.015506 28 C 9.991261 4.399000 12.128454 2.417414 10.087869 29 C 9.296298 4.943703 10.913595 2.418031 9.005936 30 C 10.170440 5.203059 12.078940 2.792512 9.998650 31 C 11.424618 6.606479 13.343504 4.219359 11.110410 32 H 4.767749 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779420 6.088762 4.654253 3.879717 34 H 2.642706 4.402563 5.188255 5.930571 4.126456 35 H 6.314923 4.844167 5.705689 4.822749 6.493037 36 H 5.973247 5.788578 4.299582 6.342463 6.424439 37 H 6.864150 4.693258 5.910815 5.330203 7.510000 38 H 3.744630 5.589148 5.043353 5.593859 3.222444 39 H 4.669761 7.182496 3.363348 7.317102 4.217478 40 H 4.587824 8.500850 2.156269 9.957271 5.816611 41 H 5.637110 9.353545 2.136792 9.739870 5.278681 42 H 1.077124 6.819328 4.894604 8.231705 3.143079 43 H 7.507770 1.076271 9.767090 2.938355 8.439188 44 H 3.127448 8.503145 5.729777 8.726143 1.077030 45 H 9.005028 2.721330 11.277822 2.156389 9.523232 46 H 7.544311 4.025675 8.785915 2.139168 7.330831 47 H 10.825772 5.057555 13.115262 3.397043 10.980282 48 H 9.665429 5.881907 11.063423 3.397907 9.161401 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366733 33 H 5.700712 4.999882 6.808033 6.231151 7.041217 34 H 6.923235 6.443559 8.159224 7.755415 8.531045 35 H 6.172958 4.573595 7.098127 5.754557 6.922978 36 H 7.650975 6.267266 8.691240 7.496003 8.627377 37 H 6.514713 5.462687 7.588441 6.702689 7.674090 38 H 6.891057 5.291613 7.754826 6.369195 7.531040 39 H 8.694441 6.920962 9.574782 7.990974 9.265924 40 H 11.121564 10.208020 12.351334 11.532251 12.544072 41 H 11.112943 9.385134 12.036473 10.454504 11.740942 42 H 9.187494 8.623273 10.347462 9.848558 10.652785 43 H 2.910399 4.307467 4.243384 5.305603 5.282747 44 H 9.823166 8.485921 10.599485 9.368234 10.394110 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358963 3.320348 0.000000 34 H 9.900629 2.562846 1.772888 0.000000 35 H 8.158435 3.051447 4.241237 4.684683 0.000000 36 H 9.896333 2.503582 4.718173 4.514447 1.770872 37 H 8.971571 2.478920 4.893476 4.822193 1.768347 38 H 8.703067 4.021760 2.542106 3.481320 3.451791 39 H 10.411925 4.275017 4.487696 4.651914 3.447650 40 H 13.897057 4.515764 6.118435 4.701824 6.460993 41 H 12.878484 5.762694 6.552191 6.205032 5.489075 42 H 11.953120 4.685808 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595140 5.162659 5.902280 44 H 11.418310 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835338 5.862804 6.895537 6.658321 46 H 4.585395 5.543559 4.556089 5.982349 3.686137 47 H 2.667185 8.938090 7.672404 8.974675 8.124945 48 H 2.667297 8.013398 6.747051 8.315328 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055464 4.604983 2.384969 0.000000 40 H 4.984563 6.186021 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207913 6.989131 4.556784 5.337876 4.230129 43 H 6.830527 5.666496 6.564178 8.234037 9.338809 44 H 7.101547 8.264565 3.739655 4.574152 6.584474 45 H 7.985993 6.764690 7.383915 9.193938 11.159251 46 H 5.410235 4.809969 4.430586 5.916690 9.453751 47 H 9.686106 8.518097 8.764768 10.624361 13.251033 48 H 7.716461 7.080934 6.490669 7.973162 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128125 0.000000 43 H 10.392406 7.465851 0.000000 44 H 5.474066 4.155701 9.290450 0.000000 45 H 11.551906 9.162485 2.247665 10.213667 0.000000 46 H 8.373047 8.100917 4.775004 7.773817 4.281633 47 H 13.082134 11.137072 4.691922 11.499576 2.448972 48 H 10.396481 10.303223 6.323593 9.415022 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649429877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251235014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2316 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3419 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003221 -0.000002133 2 9 0.000000351 -0.000003455 -0.000000939 3 9 0.000000146 -0.000000151 -0.000000596 4 8 -0.000000208 0.000001400 0.000000664 5 7 -0.000000425 -0.000001642 0.000002960 6 7 0.000000366 0.000000200 -0.000001365 7 7 -0.000001266 -0.000000538 0.000003603 8 7 -0.000001356 -0.000002583 0.000004780 9 7 -0.000000438 0.000005113 0.000000493 10 6 0.000000109 -0.000000363 -0.000000087 11 6 0.000000442 -0.000000463 -0.000001850 12 6 -0.000000200 -0.000001854 0.000001356 13 6 -0.000000004 -0.000000254 -0.000000198 14 6 0.000000698 0.000000943 -0.000003199 15 6 0.000000542 -0.000001188 -0.000001705 16 6 0.000000238 -0.000001907 -0.000000387 17 6 -0.000000100 0.000001347 0.000000103 18 6 0.000000287 -0.000000519 -0.000001414 19 6 0.000000339 -0.000001838 -0.000000712 20 6 -0.000000132 0.000001408 -0.000000038 21 6 -0.000000589 -0.000002920 0.000003956 22 6 0.000000612 -0.000002604 -0.000001665 23 6 0.000000115 -0.000000129 -0.000000625 24 6 0.000000231 0.000000625 -0.000000923 25 6 -0.000000708 -0.000000186 0.000005652 26 6 0.000000175 -0.000000125 -0.000001021 27 6 -0.000000022 0.000002443 -0.000000514 28 6 0.000000019 0.000001056 -0.000000546 29 6 -0.000000233 0.000003576 -0.000000154 30 6 -0.000000138 0.000002951 -0.000000248 31 6 -0.000000197 0.000004097 0.000000175 32 1 0.000000659 -0.000001882 -0.000002413 33 1 -0.000000314 -0.000001629 0.000001682 34 1 0.000000013 -0.000003305 0.000000801 35 1 0.000000485 0.000002241 -0.000002634 36 1 0.000000685 0.000001330 -0.000003252 37 1 0.000001002 0.000000737 -0.000004511 38 1 -0.000000528 0.000001422 0.000001939 39 1 -0.000000261 0.000002587 0.000000445 40 1 0.000000412 -0.000003104 -0.000001078 41 1 -0.000000188 0.000002705 0.000000197 42 1 -0.000000489 -0.000004353 0.000003141 43 1 0.000000607 -0.000003388 -0.000001678 44 1 -0.000001493 0.000000355 0.000006279 45 1 0.000000404 -0.000001502 -0.000001354 46 1 -0.000000053 0.000002960 -0.000000498 47 1 0.000000158 0.000000547 -0.000000648 48 1 -0.000000333 0.000005060 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000052 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= 1.36D-12 DEPred=-1.73D-11 R=-7.91D-02 Trust test=-7.91D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.47120164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.378012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568467 2.601286 2 9 0 -3.556832 -0.948631 1.732522 3 9 0 -6.924176 -0.956221 -1.508425 4 8 0 -0.782465 0.317864 -1.213070 5 7 0 -2.185507 1.986125 0.811773 6 7 0 1.563810 -1.043264 0.235922 7 7 0 -1.977167 2.728109 -0.296798 8 7 0 -3.799971 3.456473 0.806343 9 7 0 8.661254 0.770483 -1.745169 10 6 0 -1.503146 -0.183680 -0.114885 11 6 0 -0.863791 -1.545511 0.272724 12 6 0 -1.377433 0.813509 1.056460 13 6 0 -2.968400 -0.395093 -0.486710 14 6 0 -0.773886 -2.473140 -0.935649 15 6 0 0.492089 -1.363920 0.888193 16 6 0 -3.929419 -0.769888 0.444909 17 6 0 -3.407409 -0.218015 -1.795944 18 6 0 2.656643 -0.934461 1.064368 19 6 0 -5.260754 -0.964997 0.137151 20 6 0 -4.734541 -0.403540 -2.158100 21 6 0 -3.281044 2.423673 1.445423 22 6 0 2.397077 -1.182605 2.384946 23 6 0 -5.637968 -0.774174 -1.179992 24 6 0 3.953439 -0.572927 0.482731 25 6 0 -2.970370 3.596939 -0.251943 26 6 0 5.120791 -0.537350 1.252853 27 6 0 4.031244 -0.254689 -0.876983 28 6 0 6.331893 -0.191493 0.686092 29 6 0 5.237744 0.091827 -1.455189 30 6 0 6.396813 0.125704 -0.674835 31 6 0 7.646046 0.481601 -1.265301 32 1 0 -1.518438 -1.986334 1.025268 33 1 0 -0.334407 1.113616 1.139818 34 1 0 -1.701160 0.378210 1.996730 35 1 0 -0.098826 -2.050050 -1.675097 36 1 0 -1.754766 -2.608257 -1.388296 37 1 0 -0.394649 -3.447283 -0.632369 38 1 0 -1.022497 1.255016 -1.303304 39 1 0 -2.679159 0.066380 -2.540516 40 1 0 -5.972092 -1.251203 0.896135 41 1 0 -5.068078 -0.265296 -3.175524 42 1 0 -3.649163 1.970919 2.350795 43 1 0 3.071648 -1.160848 3.223301 44 1 0 -3.091760 4.355838 -1.006484 45 1 0 5.088250 -0.786840 2.303846 46 1 0 3.129409 -0.282584 -1.469886 47 1 0 7.228748 -0.167726 1.287759 48 1 0 5.289356 0.337017 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521010 4.240004 6.279423 0.000000 5 N 4.941975 3.367655 6.041167 2.975166 0.000000 6 N 2.557707 5.335704 8.665808 3.075264 4.854501 7 N 5.853851 4.486859 6.286114 2.841857 1.350139 8 N 7.008932 4.507978 5.881384 4.799400 2.183677 9 N 9.329282 12.819177 15.682576 9.469520 11.210173 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544488 2.883050 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145847 6.360439 2.804770 4.993115 15 C 1.743645 4.156815 7.804549 2.977950 4.289308 16 C 5.209060 1.352301 3.580336 3.719599 3.281985 17 C 6.196666 3.606410 3.604895 2.741759 3.626494 18 C 2.533757 6.249311 9.920274 4.310742 5.660392 19 C 6.519250 2.334272 2.339866 4.850144 4.315249 20 C 7.350509 4.101349 2.349901 4.127035 4.585653 21 C 5.786117 3.395721 5.781117 4.212471 1.339089 22 C 1.710648 5.994116 10.104225 5.030568 5.789284 23 C 7.460989 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622814 11.064996 5.108623 6.659105 25 C 6.973053 4.994422 6.159757 4.057466 2.083800 26 C 4.693865 8.700596 12.364520 6.454502 7.742382 27 C 4.962488 8.054190 10.996004 4.859276 6.820641 28 C 6.064790 9.972720 13.458235 7.381080 8.792265 29 C 6.276922 9.412153 12.207111 6.029314 7.989502 30 C 6.749112 10.296825 13.390825 7.201989 8.906593 31 C 8.172086 11.684904 14.643013 8.430263 10.160575 32 H 2.789241 2.394177 6.058278 3.295624 4.033731 33 H 3.239406 3.871457 7.397465 2.523898 2.072549 34 H 3.183845 2.296482 6.430141 3.339229 2.055263 35 H 4.385290 4.978232 6.914452 2.507558 5.179717 36 H 4.821291 3.967531 5.428301 3.088407 5.112161 37 H 3.909527 4.672834 7.043266 3.829353 5.900394 38 H 5.132307 4.527157 6.305669 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894477 40 H 6.937029 2.573825 2.602957 5.817469 4.982532 41 H 8.298025 5.180707 2.588764 4.749504 5.410790 42 H 5.647593 2.985725 5.847002 4.863299 2.123937 43 H 2.442975 6.797367 11.061085 6.059881 6.584572 44 H 7.926613 5.987974 6.569424 4.656260 3.121360 45 H 4.423410 8.665450 12.603987 6.932125 7.926107 46 H 4.890314 7.443443 10.076202 3.966011 6.212998 47 H 6.762498 10.822955 14.448032 8.406513 9.669221 48 H 7.097245 9.893120 12.322264 6.208002 8.342745 6 7 8 9 10 6 N 0.000000 7 N 5.200535 0.000000 8 N 7.024468 2.251677 0.000000 9 N 7.588683 10.913573 13.000265 0.000000 10 C 3.204398 2.955724 4.401679 10.338437 0.000000 11 C 2.479284 4.452840 5.824581 10.008107 1.553577 12 C 3.573765 2.420059 3.593955 10.422390 1.543450 13 C 4.635002 3.282225 4.147054 11.755473 1.526407 14 C 2.980259 5.376709 6.881281 10.009909 2.539114 15 C 1.294938 4.924036 6.454817 8.844520 2.525885 16 C 5.503996 4.073991 4.243762 12.872227 2.558087 17 C 5.433463 3.601760 4.519720 12.109184 2.540345 18 C 1.375662 6.061302 7.812473 6.845122 4.388411 19 C 6.825727 4.960775 4.704371 14.155470 3.846244 20 C 6.768294 4.568893 4.955910 13.453482 3.829488 21 C 6.079074 2.197296 1.320752 12.471222 3.520478 22 C 2.309125 6.451314 7.900407 7.753213 4.739067 23 C 7.344577 5.142712 5.022165 14.393510 4.310439 24 C 2.447950 6.832027 8.743921 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062888 4.057661 26 C 3.733928 7.965278 9.784170 4.820108 6.772912 27 C 2.819334 6.733105 8.828037 4.820966 5.587067 28 C 4.864441 8.861751 10.769252 3.501764 7.875879 29 C 4.200724 7.768320 9.905335 3.502154 6.878366 30 C 5.055085 8.777185 10.828773 2.586319 7.925820 31 C 6.447673 9.929302 12.006368 1.159471 9.245203 32 H 3.318539 4.917750 5.905715 10.904196 2.133013 33 H 3.012040 2.714612 4.196466 9.453190 2.150165 34 H 3.972538 3.295220 3.911231 11.024305 2.194048 35 H 2.725797 5.315889 7.083630 9.203224 2.808863 36 H 4.012509 5.451389 6.766111 10.956127 2.750175 37 H 3.220062 6.383764 7.831218 10.051729 3.485350 38 H 3.786857 2.023475 4.124486 9.705929 1.926968 39 H 5.190635 3.551319 4.893916 11.390053 2.707253 40 H 7.567624 5.763457 5.185401 15.006616 4.704598 41 H 7.498342 5.176994 5.595974 13.842446 4.699245 42 H 6.382246 3.221592 2.148243 13.029364 3.915004 43 H 3.348409 7.280496 8.624412 7.723952 5.746920 44 H 7.236588 2.096538 2.144005 12.309905 4.891407 45 H 4.094355 8.308931 9.962364 5.620154 7.047026 46 H 2.437112 6.042973 8.196223 5.637911 4.827668 47 H 5.827903 9.779854 11.618916 3.482954 8.843848 48 H 4.827374 7.962454 10.164601 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572273 4.870705 18 C 3.659718 4.396501 5.859852 4.258654 2.213768 19 C 4.437190 4.369027 2.443129 4.853594 5.815359 20 C 4.711232 4.804663 2.431639 4.632970 6.125348 21 C 4.792989 2.523421 3.431665 5.994507 5.375211 22 C 3.902107 4.471719 6.136361 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158049 6.496367 24 C 4.918915 5.538011 6.991659 5.288688 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147541 6.640053 8.275345 6.579061 4.716045 27 C 5.191283 5.842349 7.011922 5.292849 4.107538 28 C 7.333628 7.783374 9.376159 7.637281 5.959761 29 C 6.549450 7.112649 8.277430 6.556575 5.489252 30 C 7.510473 7.994333 9.381569 7.631576 6.287115 31 C 8.882119 9.323299 10.679011 8.929414 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167196 2.623851 34 H 2.715526 1.085537 2.893332 4.193910 3.012343 35 H 2.152612 4.158871 3.519318 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678847 3.754480 3.735700 39 H 3.715922 3.897554 2.124791 3.557361 4.884528 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586179 5.717900 3.413973 5.322752 6.973968 42 H 4.943880 2.859311 3.756712 6.230376 5.514555 43 H 4.933715 5.328002 7.129709 5.814389 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010663 45 H 6.334653 6.776588 8.535238 6.906706 4.843738 46 H 4.536223 5.281616 6.177586 4.507733 3.699362 47 H 8.271503 8.665025 10.352886 8.619782 6.853693 48 H 7.009064 7.573964 8.532552 6.864852 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742951 0.000000 19 C 1.380302 2.780238 7.971564 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408849 4.183412 6.832158 4.136896 4.805327 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885409 7.713650 1.466523 9.229003 9.082053 25 C 4.524882 4.138698 7.343673 5.119425 4.769651 26 C 9.089178 9.062413 2.503048 10.450079 10.429769 27 C 8.086099 7.495291 2.473957 9.374126 8.860159 28 C 10.280430 10.050632 3.768628 11.631384 11.428051 29 C 9.401585 8.657412 3.750136 10.671030 10.009293 30 C 10.425305 9.874097 4.258832 11.736602 11.242207 31 C 11.767856 11.088278 5.685661 13.063116 12.444256 32 H 2.762134 3.828106 4.305725 3.979548 4.793994 33 H 4.117597 4.453682 3.625836 5.440117 5.704315 34 H 2.948121 4.201326 4.645734 4.234731 5.203378 35 H 4.561434 3.783870 4.042501 5.577372 4.943090 36 H 3.386644 2.934393 5.317676 4.161639 3.785820 37 H 4.563286 4.567144 4.301578 5.516601 5.516058 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516721 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350069 4.695244 7.061112 4.014604 5.210205 43 H 7.542364 8.249844 2.210084 8.887722 9.511550 44 H 5.392706 4.652205 8.082068 5.858645 5.164943 45 H 9.207296 9.450294 2.733279 10.574885 10.795513 46 H 7.330140 6.545263 2.659115 8.569894 7.894934 47 H 11.206145 11.074275 4.641329 12.567704 12.451901 48 H 9.742663 8.743346 4.614766 10.953849 10.057238 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761735 8.799860 0.000000 24 C 7.889494 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204228 8.115828 0.000000 26 C 8.910419 3.019372 11.032937 1.398951 9.209975 27 C 8.126299 3.764534 9.687896 1.398626 8.015505 28 C 9.991207 4.398998 12.128452 2.417414 10.087826 29 C 9.296279 4.943703 10.913606 2.418031 9.005929 30 C 10.170401 5.203059 12.078945 2.792512 9.998622 31 C 11.424577 6.606479 13.343511 4.219359 11.110379 32 H 4.767753 4.222081 4.827320 5.677456 5.908664 33 H 3.239184 3.779415 6.088763 4.654225 3.879717 34 H 2.642705 4.402545 5.188256 5.930543 4.126456 35 H 6.314930 4.844166 5.705705 4.822756 6.493044 36 H 5.973257 5.788579 4.299594 6.342470 6.424442 37 H 6.864155 4.693261 5.910820 5.330220 7.510003 38 H 3.744635 5.589157 5.043351 5.593857 3.222448 39 H 4.669775 7.182500 3.363347 7.317110 4.217490 40 H 4.587828 8.500838 2.156269 9.957265 5.816606 41 H 5.637127 9.353546 2.136792 9.739879 5.278690 42 H 1.077124 6.819303 4.894623 8.231668 3.143079 43 H 7.507752 1.076271 9.767083 2.938355 8.439185 44 H 3.127449 8.503145 5.729773 8.726128 1.077030 45 H 9.004963 2.721327 11.277812 2.156389 9.523179 46 H 7.544319 4.025677 8.785931 2.139168 7.330852 47 H 10.825706 5.057553 13.115256 3.397043 10.980227 48 H 9.665422 5.881908 11.063440 3.397907 9.161407 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366735 33 H 5.700670 4.999865 6.807990 6.231130 7.041183 34 H 6.923194 6.443543 8.159183 7.755395 8.531013 35 H 6.172970 4.573597 7.098141 5.754562 6.922988 36 H 7.650988 6.267268 8.691254 7.496008 8.627388 37 H 6.514741 5.462694 7.588470 6.702700 7.674112 38 H 6.891045 5.291621 7.754814 6.369199 7.531035 39 H 8.694444 6.920978 9.574787 7.990991 9.265935 40 H 11.121550 10.208022 12.351322 11.532254 12.544067 41 H 11.112947 9.385151 12.036480 10.454524 11.740956 42 H 9.187436 8.623255 10.347402 9.848533 10.652741 43 H 2.910395 4.307468 4.243381 5.305604 5.282746 44 H 9.823130 8.485925 10.599447 9.368232 10.394087 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358928 3.320352 0.000000 34 H 9.900596 2.562849 1.772888 0.000000 35 H 8.158446 3.051447 4.241229 4.684680 0.000000 36 H 9.896344 2.503583 4.718169 4.514450 1.770872 37 H 8.971594 2.478919 4.893473 4.822192 1.768347 38 H 8.703060 4.021760 2.542107 3.481320 3.451791 39 H 10.411938 4.275011 4.487697 4.651915 3.447657 40 H 13.897054 4.515764 6.118435 4.701825 6.461009 41 H 12.878500 5.762687 6.552192 6.205034 5.489088 42 H 11.953073 4.685814 3.631672 2.541023 6.706779 43 H 6.615913 5.155742 4.595138 5.162642 5.902279 44 H 11.418283 6.842989 4.766720 5.174416 7.102119 45 H 4.570566 6.835341 5.862755 6.895488 6.658337 46 H 4.585395 5.543558 4.556089 5.982346 3.686130 47 H 2.667186 8.938093 7.672354 8.974627 8.124962 48 H 2.667297 8.013399 6.747037 8.315315 5.951568 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791239 0.000000 39 H 3.055454 4.604980 2.384969 0.000000 40 H 4.984582 6.186030 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207929 6.989138 4.556789 5.337893 4.230142 43 H 6.830526 5.666497 6.564189 8.234043 9.338795 44 H 7.101546 8.264568 3.739659 4.574161 6.584465 45 H 7.986009 6.764724 7.383897 9.193937 11.159232 46 H 5.410229 4.809963 4.430608 5.916712 9.453761 47 H 9.686123 8.518131 8.764750 10.624364 13.251017 48 H 7.716462 7.080939 6.490679 7.973183 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128146 0.000000 43 H 10.392407 7.465824 0.000000 44 H 5.474071 4.155702 9.290452 0.000000 45 H 11.551905 9.162414 2.247658 10.213618 0.000000 46 H 8.373070 8.100920 4.775007 7.773843 4.281633 47 H 13.082138 11.137000 4.691918 11.499524 2.448972 48 H 10.396506 10.303211 6.323594 9.415034 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653733100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255538276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003399 -0.000001996 2 9 0.000000459 -0.000003485 -0.000000807 3 9 0.000000159 -0.000000131 -0.000000621 4 8 -0.000000241 0.000001374 0.000000602 5 7 -0.000000764 -0.000001969 0.000002995 6 7 0.000000294 0.000000141 -0.000001451 7 7 -0.000000461 0.000000212 0.000004523 8 7 -0.000000627 -0.000001834 0.000005562 9 7 -0.000000408 0.000005070 0.000000497 10 6 -0.000000034 -0.000000285 0.000000075 11 6 0.000000500 -0.000000775 -0.000001936 12 6 -0.000000224 -0.000001868 0.000001328 13 6 0.000000105 -0.000000308 -0.000000152 14 6 0.000000654 0.000001080 -0.000003126 15 6 0.000000399 -0.000000908 -0.000001759 16 6 0.000000233 -0.000001800 -0.000000769 17 6 -0.000000091 0.000001365 0.000000129 18 6 0.000000386 -0.000000717 -0.000001302 19 6 0.000000247 -0.000001852 -0.000000802 20 6 -0.000000050 0.000001440 -0.000000037 21 6 -0.000000807 -0.000003163 0.000003368 22 6 0.000000451 -0.000002342 -0.000001639 23 6 0.000000128 -0.000000230 -0.000000338 24 6 0.000000153 0.000000545 -0.000000991 25 6 -0.000001839 -0.000001183 0.000004664 26 6 0.000000295 -0.000000058 -0.000000985 27 6 -0.000000020 0.000002465 -0.000000541 28 6 0.000000133 0.000001063 -0.000000691 29 6 -0.000000141 0.000003653 -0.000000153 30 6 -0.000000128 0.000002905 -0.000000152 31 6 -0.000000317 0.000004133 0.000000180 32 1 0.000000686 -0.000001870 -0.000002450 33 1 -0.000000266 -0.000001687 0.000001666 34 1 -0.000000001 -0.000003194 0.000000772 35 1 0.000000477 0.000002229 -0.000002638 36 1 0.000000678 0.000001318 -0.000003270 37 1 0.000001009 0.000000723 -0.000004504 38 1 -0.000000535 0.000001438 0.000001904 39 1 -0.000000249 0.000002607 0.000000429 40 1 0.000000452 -0.000003097 -0.000001102 41 1 -0.000000204 0.000002705 0.000000156 42 1 -0.000000449 -0.000004330 0.000003056 43 1 0.000000578 -0.000003413 -0.000001682 44 1 -0.000001469 0.000000422 0.000006296 45 1 0.000000397 -0.000001545 -0.000001312 46 1 -0.000000059 0.000002987 -0.000000493 47 1 0.000000095 0.000000507 -0.000000679 48 1 -0.000000338 0.000005060 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000061 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= 3.87D-11 DEPred=-1.38D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.05120146D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 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-3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.921386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568438 2.601300 2 9 0 -3.556839 -0.948641 1.732517 3 9 0 -6.924163 -0.956242 -1.508451 4 8 0 -0.782461 0.317877 -1.213052 5 7 0 -2.185526 1.986130 0.811780 6 7 0 1.563813 -1.043257 0.235929 7 7 0 -1.977173 2.728121 -0.296783 8 7 0 -3.799998 3.456468 0.806333 9 7 0 8.661259 0.770447 -1.745194 10 6 0 -1.503148 -0.183671 -0.114873 11 6 0 -0.863787 -1.545500 0.272738 12 6 0 -1.377448 0.813517 1.056474 13 6 0 -2.968397 -0.395092 -0.486709 14 6 0 -0.773880 -2.473130 -0.935634 15 6 0 0.492092 -1.363903 0.888205 16 6 0 -3.929420 -0.769896 0.444902 17 6 0 -3.407398 -0.218011 -1.795944 18 6 0 2.656648 -0.934450 1.064373 19 6 0 -5.260751 -0.965013 0.137135 20 6 0 -4.734527 -0.403544 -2.158110 21 6 0 -3.281075 2.423667 1.445415 22 6 0 2.397083 -1.182579 2.384954 23 6 0 -5.637958 -0.774188 -1.180009 24 6 0 3.953444 -0.572926 0.482730 25 6 0 -2.970388 3.596938 -0.251946 26 6 0 5.120804 -0.537382 1.252841 27 6 0 4.031241 -0.254666 -0.876980 28 6 0 6.331906 -0.191534 0.686073 29 6 0 5.237741 0.091842 -1.455191 30 6 0 6.396818 0.125686 -0.674848 31 6 0 7.646051 0.481573 -1.265320 32 1 0 -1.518433 -1.986324 1.025283 33 1 0 -0.334424 1.113628 1.139841 34 1 0 -1.701181 0.378217 1.996740 35 1 0 -0.098825 -2.050037 -1.675084 36 1 0 -1.754760 -2.608255 -1.388278 37 1 0 -0.394635 -3.447271 -0.632354 38 1 0 -1.022495 1.255029 -1.303286 39 1 0 -2.679146 0.066391 -2.540511 40 1 0 -5.972092 -1.251227 0.896114 41 1 0 -5.068059 -0.265298 -3.175536 42 1 0 -3.649203 1.970908 2.350781 43 1 0 3.071655 -1.160815 3.223308 44 1 0 -3.091772 4.355838 -1.006485 45 1 0 5.088270 -0.786893 2.303829 46 1 0 3.129399 -0.282536 -1.469874 47 1 0 7.228768 -0.167793 1.287732 48 1 0 5.289345 0.337050 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521001 4.240003 6.279423 0.000000 5 N 4.941973 3.367660 6.041168 2.975165 0.000000 6 N 2.557707 5.335711 8.665805 3.075261 4.854516 7 N 5.853843 4.486868 6.286126 2.841858 1.350139 8 N 7.008935 4.507985 5.881381 4.799396 2.183677 9 N 9.329282 12.819191 15.682566 9.469521 11.210206 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809195 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145837 6.360428 2.804773 4.993115 15 C 1.743646 4.156820 7.804549 2.977944 4.289312 16 C 5.209069 1.352301 3.580335 3.719599 3.281988 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249323 9.920274 4.310737 5.660409 19 C 6.519260 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585651 21 C 5.786123 3.395723 5.781107 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030558 5.789292 23 C 7.460997 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622827 11.064993 5.108621 6.659129 25 C 6.973050 4.994427 6.159756 4.057461 2.083801 26 C 4.693866 8.700616 12.364523 6.454505 7.742422 27 C 4.962488 8.054194 10.995992 4.859267 6.820650 28 C 6.064791 9.972740 13.458235 7.381084 8.792307 29 C 6.276922 9.412158 12.207097 6.029307 7.989516 30 C 6.749112 10.296838 13.390817 7.201989 8.906623 31 C 8.172086 11.684917 14.643004 8.430263 10.160607 32 H 2.789244 2.394174 6.058283 3.295624 4.033731 33 H 3.239395 3.871458 7.397465 2.523899 2.072549 34 H 3.183852 2.296483 6.430139 3.339230 2.055263 35 H 4.385294 4.978221 6.914434 2.507558 5.179716 36 H 4.821293 3.967514 5.428288 3.088417 5.112160 37 H 3.909532 4.672826 7.043259 3.829355 5.900394 38 H 5.132296 4.527158 6.305672 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328692 3.894472 40 H 6.937042 2.573825 2.602958 5.817469 4.982537 41 H 8.298028 5.180707 2.588764 4.749504 5.410787 42 H 5.647605 2.985724 5.846986 4.863294 2.123937 43 H 2.442975 6.797383 11.061093 6.059871 6.584579 44 H 7.926606 5.987981 6.569428 4.656256 3.121361 45 H 4.423412 8.665477 12.603996 6.932132 7.926158 46 H 4.890312 7.443440 10.076184 3.965993 6.212988 47 H 6.762499 10.822979 14.448036 8.406520 9.669272 48 H 7.097245 9.893121 12.322244 6.207992 8.342749 6 7 8 9 10 6 N 0.000000 7 N 5.200543 0.000000 8 N 7.024482 2.251677 0.000000 9 N 7.588683 10.913597 13.000304 0.000000 10 C 3.204403 2.955727 4.401677 10.338445 0.000000 11 C 2.479283 4.452843 5.824580 10.008105 1.553577 12 C 3.573782 2.420059 3.593955 10.422419 1.543450 13 C 4.635003 3.282233 4.147051 11.755473 1.526406 14 C 2.980253 5.376714 6.881277 10.009896 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.074002 4.243764 12.872232 2.558086 17 C 5.433460 3.601767 4.519710 12.109175 2.540345 18 C 1.375662 6.061309 7.812492 6.845121 4.388415 19 C 6.825728 4.960787 4.704372 14.155470 3.846243 20 C 6.768290 4.568902 4.955901 13.453469 3.829487 21 C 6.079092 2.197296 1.320752 12.471265 3.520474 22 C 2.309125 6.451310 7.900419 7.753214 4.739067 23 C 7.344575 5.142723 5.022161 14.393503 4.310438 24 C 2.447950 6.832040 8.743947 5.378830 5.503003 25 C 6.506028 1.320352 1.352012 12.062920 4.057658 26 C 3.733927 7.965307 9.784218 4.820108 6.772924 27 C 2.819334 6.733103 8.828044 4.820966 5.587066 28 C 4.864440 8.861782 10.769302 3.501764 7.875890 29 C 4.200724 7.768323 9.905348 3.502154 6.878367 30 C 5.055085 8.777204 10.828807 2.586319 7.925826 31 C 6.447672 9.929324 12.006406 1.159471 9.245210 32 H 3.318538 4.917752 5.905714 10.904194 2.133013 33 H 3.012061 2.714609 4.196467 9.453227 2.150165 34 H 3.972559 3.295220 3.911232 11.024340 2.194048 35 H 2.725792 5.315891 7.083623 9.203212 2.808861 36 H 4.012505 5.451397 6.766105 10.956115 2.750177 37 H 3.220049 6.383768 7.831215 10.051705 3.485350 38 H 3.786858 2.023476 4.124481 9.705936 1.926969 39 H 5.190630 3.551322 4.893904 11.390039 2.707253 40 H 7.567626 5.763470 5.185406 15.006619 4.704597 41 H 7.498335 5.177002 5.595962 13.842428 4.699245 42 H 6.382267 3.221592 2.148243 13.029412 3.914999 43 H 3.348409 7.280489 8.624424 7.723953 5.746920 44 H 7.236594 2.096538 2.144005 12.309933 4.891405 45 H 4.094354 8.308971 9.962426 5.620154 7.047041 46 H 2.437113 6.042952 8.196208 5.637911 4.827659 47 H 5.827902 9.779895 11.618979 3.482953 8.843862 48 H 4.827374 7.962447 10.164601 3.483763 7.219907 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659717 4.396519 5.859854 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853582 5.815361 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792988 2.523421 3.431657 5.994501 5.375217 22 C 3.902108 4.471727 6.136364 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158039 6.496367 24 C 4.918914 5.538034 6.991661 5.288679 3.573656 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147540 6.640088 8.275353 6.579047 4.716045 27 C 5.191282 5.842360 7.011916 5.292846 4.107537 28 C 7.333627 7.783410 9.376166 7.637265 5.959760 29 C 6.549448 7.112664 8.277424 6.556570 5.489251 30 C 7.510471 7.994360 9.381570 7.631564 6.287114 31 C 8.882117 9.323328 10.679011 8.929401 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012354 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727417 38 H 3.217452 2.426807 2.678849 3.754483 3.735695 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645330 6.465171 41 H 5.586180 5.717898 3.413973 5.322748 6.973966 42 H 4.943878 2.859311 3.756701 6.230368 5.514564 43 H 4.933716 5.328008 7.129712 5.814389 3.485412 44 H 6.436312 4.443281 4.780871 7.211966 7.010662 45 H 6.334651 6.776630 8.535250 6.906687 4.843737 46 H 4.536223 5.281613 6.177572 4.507738 3.699362 47 H 8.271501 8.665067 10.352897 8.619763 6.853692 48 H 7.009063 7.573973 8.532542 6.864850 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617183 6.742949 0.000000 19 C 1.380302 2.780238 7.971569 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408845 4.183400 6.832181 4.136891 4.805313 22 C 6.630140 7.218193 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885415 7.713646 1.466523 9.229007 9.082047 25 C 4.524884 4.138689 7.343685 5.119428 4.769644 26 C 9.089191 9.062413 2.503048 10.450089 10.429768 27 C 8.086096 7.495278 2.473957 9.374121 8.860144 28 C 10.280442 10.050630 3.768628 11.631393 11.428048 29 C 9.401584 8.657399 3.750136 10.671025 10.009277 30 C 10.425310 9.874089 4.258832 11.736603 11.242197 31 C 11.767861 11.088270 5.685660 13.063117 12.444245 32 H 2.762136 3.828112 4.305725 3.979551 4.794000 33 H 4.117597 4.453681 3.625856 5.440117 5.704315 34 H 2.948120 4.201324 4.645759 4.234730 5.203376 35 H 4.561421 3.783858 4.042498 5.577356 4.943075 36 H 3.386629 2.934394 5.317672 4.161622 3.785816 37 H 4.563279 4.567144 4.301567 5.516593 5.516055 38 H 3.950531 2.846107 4.892415 4.996620 4.154608 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636192 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350060 4.695228 7.061141 4.014592 5.210186 43 H 7.542374 8.249843 2.210084 8.887733 9.511551 44 H 5.392711 4.652200 8.082075 5.858651 5.164940 45 H 9.207314 9.450299 2.733279 10.574901 10.795518 46 H 7.330131 6.545243 2.659115 8.569882 7.894913 47 H 11.206161 11.074277 4.641329 12.567717 12.451901 48 H 9.742656 8.743327 4.614765 10.953839 10.057216 21 22 23 24 25 21 C 0.000000 22 C 6.791850 0.000000 23 C 4.761725 8.799865 0.000000 24 C 7.889525 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204226 8.115847 0.000000 26 C 8.910470 3.019374 11.032942 1.398951 9.210015 27 C 8.126312 3.764533 9.687886 1.398626 8.015505 28 C 9.991261 4.399000 12.128454 2.417414 10.087868 29 C 9.296297 4.943703 10.913594 2.418031 9.005935 30 C 10.170440 5.203059 12.078940 2.792512 9.998649 31 C 11.424618 6.606479 13.343504 4.219359 11.110410 32 H 4.767750 4.222083 4.827325 5.677455 5.908663 33 H 3.239187 3.779419 6.088763 4.654253 3.879717 34 H 2.642706 4.402563 5.188255 5.930572 4.126456 35 H 6.314924 4.844167 5.705689 4.822749 6.493037 36 H 5.973248 5.788578 4.299581 6.342463 6.424439 37 H 6.864151 4.693258 5.910814 5.330203 7.509999 38 H 3.744630 5.589147 5.043353 5.593858 3.222443 39 H 4.669762 7.182495 3.363348 7.317101 4.217477 40 H 4.587826 8.500850 2.156269 9.957271 5.816611 41 H 5.637112 9.353545 2.136792 9.739870 5.278680 42 H 1.077124 6.819328 4.894607 8.231705 3.143079 43 H 7.507769 1.076271 9.767090 2.938355 8.439187 44 H 3.127448 8.503144 5.729777 8.726143 1.077030 45 H 9.005027 2.721330 11.277822 2.156389 9.523231 46 H 7.544311 4.025675 8.785914 2.139168 7.330830 47 H 10.825771 5.057555 13.115261 3.397043 10.980281 48 H 9.665429 5.881907 11.063422 3.397907 9.161401 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366733 33 H 5.700712 4.999882 6.808033 6.231152 7.041217 34 H 6.923236 6.443560 8.159225 7.755416 8.531046 35 H 6.172957 4.573595 7.098127 5.754557 6.922978 36 H 7.650975 6.267266 8.691240 7.496003 8.627377 37 H 6.514713 5.462687 7.588441 6.702689 7.674090 38 H 6.891056 5.291613 7.754825 6.369194 7.531039 39 H 8.694440 6.920961 9.574781 7.990973 9.265923 40 H 11.121564 10.208020 12.351334 11.532251 12.544072 41 H 11.112942 9.385133 12.036472 10.454503 11.740941 42 H 9.187493 8.623273 10.347462 9.848558 10.652785 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823165 8.485920 10.599484 9.368233 10.394109 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358963 3.320347 0.000000 34 H 9.900629 2.562846 1.772888 0.000000 35 H 8.158435 3.051447 4.241237 4.684683 0.000000 36 H 9.896333 2.503582 4.718173 4.514447 1.770872 37 H 8.971571 2.478920 4.893475 4.822194 1.768347 38 H 8.703067 4.021760 2.542107 3.481320 3.451791 39 H 10.411924 4.275018 4.487697 4.651914 3.447650 40 H 13.897057 4.515765 6.118435 4.701824 6.460993 41 H 12.878483 5.762694 6.552192 6.205031 5.489074 42 H 11.953120 4.685810 3.631676 2.541024 6.706771 43 H 6.615914 5.155744 4.595139 5.162659 5.902280 44 H 11.418309 6.842989 4.766719 5.174416 7.102112 45 H 4.570566 6.835338 5.862803 6.895537 6.658321 46 H 4.585395 5.543559 4.556090 5.982350 3.686137 47 H 2.667185 8.938090 7.672403 8.974675 8.124945 48 H 2.667297 8.013398 6.747052 8.315329 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932988 4.791240 0.000000 39 H 3.055464 4.604983 2.384969 0.000000 40 H 4.984562 6.186020 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207915 6.989132 4.556784 5.337877 4.230132 43 H 6.830527 5.666496 6.564177 8.234037 9.338810 44 H 7.101546 8.264565 3.739655 4.574151 6.584474 45 H 7.985993 6.764690 7.383914 9.193937 11.159251 46 H 5.410235 4.809969 4.430585 5.916689 9.453751 47 H 9.686106 8.518097 8.764767 10.624360 13.251033 48 H 7.716461 7.080934 6.490668 7.973161 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392406 7.465851 0.000000 44 H 5.474065 4.155701 9.290449 0.000000 45 H 11.551905 9.162485 2.247664 10.213666 0.000000 46 H 8.373046 8.100918 4.775004 7.773817 4.281633 47 H 13.082133 11.137072 4.691921 11.499574 2.448972 48 H 10.396480 10.303223 6.323593 9.415021 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648951697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250756856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3419 2633. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003155 -0.000002076 2 9 0.000000360 -0.000003467 -0.000000882 3 9 0.000000165 -0.000000145 -0.000000596 4 8 -0.000000234 0.000001408 0.000000630 5 7 -0.000000362 -0.000001607 0.000003045 6 7 0.000000380 0.000000212 -0.000001325 7 7 -0.000001522 -0.000000876 0.000003251 8 7 -0.000001650 -0.000002947 0.000004479 9 7 -0.000000483 0.000005084 0.000000527 10 6 0.000000096 -0.000000390 -0.000000028 11 6 0.000000433 -0.000000521 -0.000001852 12 6 -0.000000190 -0.000001881 0.000001385 13 6 0.000000035 -0.000000230 -0.000000189 14 6 0.000000692 0.000000967 -0.000003176 15 6 0.000000550 -0.000001236 -0.000001776 16 6 0.000000210 -0.000001882 -0.000000465 17 6 -0.000000125 0.000001342 0.000000077 18 6 0.000000300 -0.000000466 -0.000001401 19 6 0.000000304 -0.000001840 -0.000000735 20 6 -0.000000100 0.000001416 -0.000000023 21 6 -0.000000487 -0.000002710 0.000004055 22 6 0.000000636 -0.000002666 -0.000001701 23 6 0.000000102 -0.000000133 -0.000000571 24 6 0.000000206 0.000000633 -0.000000933 25 6 -0.000000332 0.000000253 0.000006120 26 6 0.000000115 -0.000000125 -0.000001032 27 6 -0.000000061 0.000002412 -0.000000443 28 6 0.000000029 0.000001031 -0.000000396 29 6 -0.000000375 0.000003563 -0.000000245 30 6 -0.000000217 0.000002912 -0.000000172 31 6 0.000000089 0.000004210 0.000000013 32 1 0.000000665 -0.000001877 -0.000002424 33 1 -0.000000316 -0.000001618 0.000001672 34 1 0.000000028 -0.000003292 0.000000771 35 1 0.000000485 0.000002241 -0.000002632 36 1 0.000000679 0.000001329 -0.000003255 37 1 0.000001002 0.000000732 -0.000004508 38 1 -0.000000526 0.000001472 0.000001922 39 1 -0.000000249 0.000002581 0.000000440 40 1 0.000000423 -0.000003097 -0.000001078 41 1 -0.000000193 0.000002702 0.000000190 42 1 -0.000000480 -0.000004351 0.000003143 43 1 0.000000598 -0.000003405 -0.000001687 44 1 -0.000001502 0.000000331 0.000006262 45 1 0.000000409 -0.000001489 -0.000001359 46 1 -0.000000036 0.000002947 -0.000000500 47 1 0.000000180 0.000000571 -0.000000656 48 1 -0.000000304 0.000005056 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000092 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= 2.68D-11 DEPred=-1.92D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.29028700D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D3 -0.00500 0.00000 0.00000 0.00001 0.00001 -0.00499 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31351 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02647 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00001 -0.00001 -3.13292 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00001 0.00001 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.824156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744613 -1.568487 2.601276 2 9 0 -3.556826 -0.948627 1.732524 3 9 0 -6.924185 -0.956205 -1.508408 4 8 0 -0.782468 0.317857 -1.213080 5 7 0 -2.185497 1.986121 0.811770 6 7 0 1.563808 -1.043269 0.235915 7 7 0 -1.977164 2.728103 -0.296804 8 7 0 -3.799954 3.456476 0.806354 9 7 0 8.661253 0.770503 -1.745154 10 6 0 -1.503146 -0.183685 -0.114893 11 6 0 -0.863793 -1.545518 0.272714 12 6 0 -1.377424 0.813503 1.056453 13 6 0 -2.968402 -0.395093 -0.486711 14 6 0 -0.773890 -2.473144 -0.935662 15 6 0 0.492087 -1.363931 0.888184 16 6 0 -3.929419 -0.769883 0.444912 17 6 0 -3.407415 -0.218015 -1.795943 18 6 0 2.656639 -0.934468 1.064364 19 6 0 -5.260755 -0.964987 0.137160 20 6 0 -4.734550 -0.403535 -2.158093 21 6 0 -3.281025 2.423675 1.445430 22 6 0 2.397073 -1.182621 2.384940 23 6 0 -5.637974 -0.774164 -1.179981 24 6 0 3.953436 -0.572928 0.482732 25 6 0 -2.970360 3.596940 -0.251938 26 6 0 5.120781 -0.537319 1.252863 27 6 0 4.031249 -0.254715 -0.876989 28 6 0 6.331883 -0.191457 0.686106 29 6 0 5.237750 0.091806 -1.455190 30 6 0 6.396811 0.125714 -0.674827 31 6 0 7.646045 0.481616 -1.265288 32 1 0 -1.518441 -1.986341 1.025256 33 1 0 -0.334396 1.113607 1.139806 34 1 0 -1.701147 0.378204 1.996723 35 1 0 -0.098828 -2.050055 -1.675108 36 1 0 -1.754770 -2.608257 -1.388310 37 1 0 -0.394656 -3.447290 -0.632384 38 1 0 -1.022499 1.255010 -1.303314 39 1 0 -2.679168 0.066376 -2.540519 40 1 0 -5.972092 -1.251189 0.896147 41 1 0 -5.068091 -0.265291 -3.175516 42 1 0 -3.649138 1.970922 2.350806 43 1 0 3.071643 -1.160870 3.223296 44 1 0 -3.091754 4.355838 -1.006478 45 1 0 5.088234 -0.786787 2.303861 46 1 0 3.129420 -0.282633 -1.469899 47 1 0 7.228732 -0.167664 1.287781 48 1 0 5.289367 0.336976 -2.506104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431855 0.000000 3 F 8.722090 4.673628 0.000000 4 O 4.521016 4.240004 6.279422 0.000000 5 N 4.941975 3.367652 6.041166 2.975166 0.000000 6 N 2.557707 5.335699 8.665810 3.075266 4.854492 7 N 5.853855 4.486853 6.286106 2.841856 1.350139 8 N 7.008929 4.507975 5.881386 4.799403 2.183677 9 N 9.329282 12.819170 15.682585 9.469523 11.210155 10 C 3.787832 2.866302 5.650340 1.406036 2.456087 11 C 2.830141 3.120858 6.344134 2.384610 3.809193 12 C 3.544488 2.883049 6.362149 2.398003 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822973 14 C 3.954009 4.145854 6.360446 2.804768 4.993115 15 C 1.743645 4.156812 7.804549 2.977954 4.289305 16 C 5.209054 1.352301 3.580335 3.719599 3.281982 17 C 6.196664 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249304 9.920274 4.310746 5.660382 19 C 6.519243 2.334272 2.339866 4.850144 4.315246 20 C 7.350506 4.101349 2.349901 4.127034 4.585654 21 C 5.786112 3.395719 5.781122 4.212474 1.339089 22 C 1.710648 5.994107 10.104221 5.030573 5.789278 23 C 7.460984 3.583895 1.339904 4.976901 4.848283 24 C 3.971890 7.622806 11.064998 5.108626 6.659091 25 C 6.973055 4.994418 6.159755 4.057469 2.083800 26 C 4.693865 8.700581 12.364517 6.454498 7.742351 27 C 4.962489 8.054189 10.996014 4.859287 6.820644 28 C 6.064790 9.972706 13.458235 7.381077 8.792235 29 C 6.276923 9.412151 12.207122 6.029323 7.989501 30 C 6.749112 10.296818 13.390831 7.201992 8.906576 31 C 8.172087 11.684897 14.643021 8.430266 10.160557 32 H 2.789239 2.394179 6.058275 3.295624 4.033732 33 H 3.239411 3.871457 7.397464 2.523898 2.072549 34 H 3.183840 2.296482 6.430142 3.339229 2.055263 35 H 4.385289 4.978238 6.914463 2.507557 5.179717 36 H 4.821290 3.967541 5.428311 3.088401 5.112161 37 H 3.909526 4.672839 7.043271 3.829352 5.900394 38 H 5.132313 4.527156 6.305667 0.971603 2.522036 39 H 6.390079 4.478773 4.486769 2.328692 3.894480 40 H 6.937021 2.573825 2.602957 5.817469 4.982529 41 H 8.298022 5.180707 2.588764 4.749503 5.410791 42 H 5.647584 2.985727 5.847012 4.863302 2.123937 43 H 2.442975 6.797356 11.061080 6.059888 6.584567 44 H 7.926615 5.987969 6.569419 4.656262 3.121360 45 H 4.423409 8.665431 12.603980 6.932117 7.926065 46 H 4.890315 7.443450 10.076217 3.966032 6.213018 47 H 6.762497 10.822937 14.448029 8.406507 9.669182 48 H 7.097246 9.893123 12.322280 6.208016 8.342755 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024460 2.251677 0.000000 9 N 7.588685 10.913562 13.000243 0.000000 10 C 3.204396 2.955721 4.401681 10.338435 0.000000 11 C 2.479285 4.452839 5.824582 10.008109 1.553576 12 C 3.573755 2.420059 3.593955 10.422374 1.543450 13 C 4.635002 3.282220 4.147057 11.755474 1.526407 14 C 2.980263 5.376707 6.881285 10.009918 2.539114 15 C 1.294938 4.924036 6.454815 8.844521 2.525885 16 C 5.503995 4.073984 4.243762 12.872226 2.558087 17 C 5.433466 3.601756 4.519725 12.109191 2.540345 18 C 1.375662 6.061298 7.812462 6.845122 4.388409 19 C 6.825726 4.960767 4.704369 14.155471 3.846244 20 C 6.768297 4.568887 4.955916 13.453492 3.829488 21 C 6.079064 2.197296 1.320752 12.471199 3.520481 22 C 2.309125 6.451315 7.900399 7.753214 4.739066 23 C 7.344579 5.142704 5.022167 14.393517 4.310439 24 C 2.447951 6.832020 8.743905 5.378831 5.502995 25 C 6.506014 1.320352 1.352012 12.062872 4.057662 26 C 3.733929 7.965253 9.784134 4.820109 6.772903 27 C 2.819333 6.733115 8.828042 4.820967 5.587071 28 C 4.864442 8.861727 10.769215 3.501764 7.875871 29 C 4.200724 7.768327 9.905336 3.502154 6.878369 30 C 5.055086 8.777175 10.828753 2.586320 7.925817 31 C 6.447674 9.929291 12.006348 1.159471 9.245201 32 H 3.318539 4.917748 5.905716 10.904198 2.133013 33 H 3.012027 2.714614 4.196465 9.453170 2.150165 34 H 3.972526 3.295220 3.911231 11.024286 2.194048 35 H 2.725800 5.315888 7.083634 9.203232 2.808864 36 H 4.012512 5.451383 6.766115 10.956135 2.750174 37 H 3.220069 6.383762 7.831220 10.051743 3.485350 38 H 3.786858 2.023475 4.124489 9.705927 1.926968 39 H 5.190639 3.551317 4.893924 11.390064 2.707253 40 H 7.567623 5.763449 5.185398 15.006615 4.704598 41 H 7.498346 5.176989 5.595981 13.842460 4.699245 42 H 6.382234 3.221592 2.148243 13.029337 3.915008 43 H 3.348409 7.280499 8.624404 7.723952 5.746920 44 H 7.236584 2.096538 2.144005 12.309893 4.891407 45 H 4.094357 8.308896 9.962314 5.620154 7.047013 46 H 2.437111 6.043003 8.196248 5.637911 4.827680 47 H 5.827904 9.779821 11.618867 3.482954 8.843836 48 H 4.827374 7.962473 10.164616 3.483763 7.219918 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055443 0.000000 15 C 1.500062 2.874822 3.847592 2.481827 0.000000 16 C 3.166911 3.064926 1.389944 3.842453 4.483201 17 C 3.537177 3.649802 1.392184 3.572275 4.870706 18 C 3.659718 4.396490 5.859851 4.258657 2.213768 19 C 4.437192 4.369026 2.443129 4.853601 5.815357 20 C 4.711232 4.804663 2.431639 4.632974 6.125349 21 C 4.792991 2.523421 3.431670 5.994511 5.375207 22 C 3.902107 4.471713 6.136359 4.769366 2.429429 23 C 5.049566 5.067012 2.784050 5.158056 6.496366 24 C 4.918916 5.537997 6.991658 5.288693 3.573656 25 C 5.581913 3.463648 3.998931 6.491370 6.156188 26 C 6.147542 6.640027 8.275338 6.579073 4.716046 27 C 5.191284 5.842348 7.011928 5.292848 4.107538 28 C 7.333630 7.783348 9.376154 7.637293 5.959761 29 C 6.549451 7.112645 8.277436 6.556576 5.489252 30 C 7.510474 7.994318 9.381570 7.631583 6.287115 31 C 8.882121 9.323284 10.679012 8.929422 7.695623 32 H 1.090509 2.803567 2.630684 2.153261 2.109124 33 H 2.846586 1.088539 3.443794 4.167194 2.623848 34 H 2.715525 1.085537 2.893332 4.193910 3.012336 35 H 2.152612 4.158869 3.519324 1.086965 2.718531 36 H 2.163852 4.222286 2.680276 1.088701 3.432074 37 H 2.157784 4.687468 3.995159 1.088465 2.727421 38 H 3.217453 2.426808 2.678846 3.754478 3.735703 39 H 3.715920 3.897555 2.124791 3.557360 4.884530 40 H 5.154611 5.039804 3.415750 5.645352 6.465166 41 H 5.586179 5.717900 3.413973 5.322755 6.973969 42 H 4.943881 2.859310 3.756719 6.230381 5.514549 43 H 4.933715 5.327997 7.129706 5.814389 3.485412 44 H 6.436314 4.443282 4.780870 7.211970 7.010664 45 H 6.334655 6.776554 8.535227 6.906722 4.843739 46 H 4.536224 5.281629 6.177599 4.507724 3.699363 47 H 8.271505 8.664994 10.352878 8.619797 6.853694 48 H 7.009065 7.573968 8.532563 6.864849 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742953 0.000000 19 C 1.380302 2.780238 7.971561 0.000000 20 C 2.749197 1.388113 8.080582 2.420807 0.000000 21 C 3.408851 4.183420 6.832144 4.136899 4.805334 22 C 6.630125 7.218195 1.368531 7.983872 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885406 7.713654 1.466523 9.229001 9.082057 25 C 4.524880 4.138702 7.343666 5.119422 4.769654 26 C 9.089168 9.062411 2.503048 10.450071 10.429768 27 C 8.086103 7.495302 2.473958 9.374131 8.860170 28 C 10.280422 10.050632 3.768628 11.631378 11.428053 29 C 9.401589 8.657424 3.750136 10.671036 10.009306 30 C 10.425303 9.874103 4.258833 11.736602 11.242215 31 C 11.767855 11.088286 5.685661 13.063117 12.444266 32 H 2.762133 3.828102 4.305725 3.979547 4.793990 33 H 4.117596 4.453682 3.625823 5.440116 5.704315 34 H 2.948121 4.201327 4.645719 4.234731 5.203379 35 H 4.561442 3.783877 4.042504 5.577382 4.943099 36 H 3.386654 2.934393 5.317679 4.161650 3.785823 37 H 4.563291 4.567144 4.301585 5.516607 5.516060 38 H 3.950527 2.846105 4.892419 4.996615 4.154605 39 H 3.342941 1.079637 6.516725 3.859828 2.142817 40 H 2.146574 3.859062 8.636180 1.078875 3.402706 41 H 3.828667 2.159468 8.837185 3.391242 1.079588 42 H 3.350075 4.695253 7.061094 4.014611 5.210215 43 H 7.542357 8.249844 2.210084 8.887714 9.511549 44 H 5.392702 4.652207 8.082064 5.858639 5.164942 45 H 9.207282 9.450288 2.733279 10.574872 10.795509 46 H 7.330151 6.545280 2.659116 8.569906 7.894951 47 H 11.206133 11.074273 4.641329 12.567694 12.451900 48 H 9.742672 8.743362 4.614766 10.953860 10.057256 21 22 23 24 25 21 C 0.000000 22 C 6.791822 0.000000 23 C 4.761740 8.799857 0.000000 24 C 7.889476 2.532270 9.736543 0.000000 25 C 2.086654 7.655499 5.204227 8.115817 0.000000 26 C 8.910381 3.019370 11.032934 1.398951 9.209945 27 C 8.126300 3.764535 9.687905 1.398626 8.015514 28 C 9.991170 4.398997 12.128451 2.417414 10.087795 29 C 9.296275 4.943704 10.913616 2.418031 9.005934 30 C 10.170380 5.203059 12.078950 2.792512 9.998608 31 C 11.424555 6.606479 13.343517 4.219360 11.110364 32 H 4.767755 4.222080 4.827318 5.677457 5.908665 33 H 3.239183 3.779411 6.088763 4.654208 3.879717 34 H 2.642704 4.402533 5.188257 5.930526 4.126456 35 H 6.314934 4.844166 5.705716 4.822760 6.493048 36 H 5.973264 5.788579 4.299602 6.342474 6.424444 37 H 6.864158 4.693263 5.910825 5.330230 7.510005 38 H 3.744637 5.589162 5.043349 5.593858 3.222451 39 H 4.669784 7.182503 3.363347 7.317116 4.217496 40 H 4.587829 8.500831 2.156269 9.957261 5.816601 41 H 5.637135 9.353547 2.136792 9.739885 5.278694 42 H 1.077124 6.819287 4.894633 8.231647 3.143079 43 H 7.507740 1.076270 9.767078 2.938355 8.439183 44 H 3.127449 8.503145 5.729769 8.726121 1.077030 45 H 9.004913 2.721324 11.277804 2.156389 9.523135 46 H 7.544339 4.025679 8.785946 2.139168 7.330882 47 H 10.825658 5.057551 13.115251 3.397044 10.980185 48 H 9.665431 5.881909 11.063455 3.397907 9.161426 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709409 2.447037 2.447019 1.426849 32 H 6.799319 6.116873 8.060039 7.491156 8.366737 33 H 5.700640 4.999862 6.807960 6.231123 7.041163 34 H 6.923165 6.443538 8.159155 7.755386 8.530994 35 H 6.172981 4.573595 7.098152 5.754562 6.922995 36 H 7.650998 6.267266 8.691264 7.496008 8.627394 37 H 6.514763 5.462692 7.588491 6.702701 7.674125 38 H 6.891035 5.291634 7.754804 6.369209 7.531034 39 H 8.694446 6.920992 9.574791 7.991005 9.265944 40 H 11.121541 10.208026 12.351313 11.532257 12.544066 41 H 11.112949 9.385165 12.036485 10.454539 11.740967 42 H 9.187395 8.623252 10.347362 9.848526 10.652716 43 H 2.910393 4.307470 4.243378 5.305605 5.282746 44 H 9.823102 8.485938 10.599419 9.368242 10.394076 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763464 0.000000 33 H 8.358908 3.320356 0.000000 34 H 9.900577 2.562851 1.772888 0.000000 35 H 8.158454 3.051447 4.241225 4.684679 0.000000 36 H 9.896352 2.503584 4.718167 4.514452 1.770872 37 H 8.971608 2.478918 4.893472 4.822191 1.768348 38 H 8.703060 4.021760 2.542108 3.481321 3.451790 39 H 10.411948 4.275007 4.487698 4.651916 3.447662 40 H 13.897053 4.515763 6.118434 4.701825 6.461019 41 H 12.878513 5.762683 6.552193 6.205035 5.489097 42 H 11.953047 4.685817 3.631670 2.541022 6.706784 43 H 6.615913 5.155740 4.595137 5.162631 5.902278 44 H 11.418271 6.842989 4.766720 5.174416 7.102122 45 H 4.570566 6.835343 5.862716 6.895450 6.658352 46 H 4.585395 5.543558 4.556102 5.982353 3.686119 47 H 2.667186 8.938095 7.672318 8.974592 8.124976 48 H 2.667297 8.013399 6.747039 8.315314 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932973 4.791238 0.000000 39 H 3.055448 4.604978 2.384969 0.000000 40 H 4.984595 6.186037 5.968009 4.938623 0.000000 41 H 4.434151 6.199487 4.709912 2.494029 4.285751 42 H 6.207939 6.989142 4.556792 5.337902 4.230147 43 H 6.830527 5.666499 6.564196 8.234046 9.338785 44 H 7.101545 8.264569 3.739661 4.574166 6.584457 45 H 7.986024 6.764754 7.383881 9.193934 11.159217 46 H 5.410221 4.809948 4.430635 5.916732 9.453771 47 H 9.686137 8.518159 8.764735 10.624365 13.251005 48 H 7.716458 7.080933 6.490697 7.973203 11.870890 41 42 43 44 45 41 H 0.000000 42 H 6.128158 0.000000 43 H 10.392407 7.465806 0.000000 44 H 5.474072 4.155702 9.290454 0.000000 45 H 11.551903 9.162359 2.247652 10.213576 0.000000 46 H 8.373089 8.100935 4.775009 7.773878 4.281633 47 H 13.082141 11.136949 4.691914 11.499484 2.448971 48 H 10.396527 10.303215 6.323596 9.415059 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7656201935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7258007124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000001 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1455 483. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 -0.000003511 -0.000001976 2 9 0.000000480 -0.000003482 -0.000000854 3 9 0.000000107 -0.000000136 -0.000000651 4 8 -0.000000195 0.000001391 0.000000610 5 7 -0.000000992 -0.000002008 0.000002950 6 7 0.000000218 0.000000099 -0.000001504 7 7 -0.000000043 0.000000685 0.000005032 8 7 -0.000000207 -0.000001382 0.000006075 9 7 -0.000000386 0.000005065 0.000000491 10 6 -0.000000152 -0.000000224 0.000000082 11 6 0.000000557 -0.000000874 -0.000001970 12 6 -0.000000241 -0.000001866 0.000001298 13 6 0.000000083 -0.000000362 -0.000000116 14 6 0.000000644 0.000001121 -0.000003108 15 6 0.000000362 -0.000000771 -0.000001750 16 6 0.000000345 -0.000001778 -0.000000822 17 6 -0.000000081 0.000001373 0.000000156 18 6 0.000000439 -0.000000816 -0.000001258 19 6 0.000000230 -0.000001865 -0.000000775 20 6 -0.000000011 0.000001459 -0.000000072 21 6 -0.000000919 -0.000003439 0.000003163 22 6 0.000000363 -0.000002199 -0.000001618 23 6 0.000000145 -0.000000248 -0.000000296 24 6 0.000000171 0.000000525 -0.000000984 25 6 -0.000002366 -0.000001811 0.000003956 26 6 0.000000332 -0.000000037 -0.000000970 27 6 0.000000025 0.000002482 -0.000000570 28 6 0.000000143 0.000001074 -0.000000816 29 6 -0.000000003 0.000003686 -0.000000116 30 6 -0.000000132 0.000002896 -0.000000175 31 6 -0.000000490 0.000004100 0.000000253 32 1 0.000000686 -0.000001859 -0.000002458 33 1 -0.000000254 -0.000001707 0.000001656 34 1 -0.000000011 -0.000003171 0.000000795 35 1 0.000000475 0.000002224 -0.000002641 36 1 0.000000680 0.000001318 -0.000003270 37 1 0.000001010 0.000000717 -0.000004502 38 1 -0.000000530 0.000001396 0.000001906 39 1 -0.000000262 0.000002607 0.000000427 40 1 0.000000448 -0.000003101 -0.000001097 41 1 -0.000000210 0.000002701 0.000000158 42 1 -0.000000440 -0.000004310 0.000003013 43 1 0.000000570 -0.000003418 -0.000001677 44 1 -0.000001460 0.000000473 0.000006306 45 1 0.000000394 -0.000001560 -0.000001314 46 1 -0.000000082 0.000002999 -0.000000501 47 1 0.000000080 0.000000488 -0.000000680 48 1 -0.000000349 0.000005056 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000001889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000952 RMS 0.000000121 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= -9.55D-12 DEPred=-4.82D-11 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.18478884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48487 0.51513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 -0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 -0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.439836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568460 2.601288 2 9 0 -3.556833 -0.948636 1.732520 3 9 0 -6.924173 -0.956226 -1.508432 4 8 0 -0.782464 0.317869 -1.213065 5 7 0 -2.185513 1.986126 0.811777 6 7 0 1.563811 -1.043262 0.235922 7 7 0 -1.977169 2.728113 -0.296791 8 7 0 -3.799978 3.456472 0.806345 9 7 0 8.661257 0.770471 -1.745175 10 6 0 -1.503147 -0.183677 -0.114882 11 6 0 -0.863790 -1.545508 0.272726 12 6 0 -1.377437 0.813510 1.056465 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773885 -2.473135 -0.935649 15 6 0 0.492089 -1.363916 0.888195 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407407 -0.218012 -1.795944 18 6 0 2.656644 -0.934458 1.064368 19 6 0 -5.260753 -0.965002 0.137147 20 6 0 -4.734538 -0.403539 -2.158102 21 6 0 -3.281052 2.423670 1.445424 22 6 0 2.397078 -1.182598 2.384947 23 6 0 -5.637965 -0.774177 -1.179996 24 6 0 3.953441 -0.572927 0.482730 25 6 0 -2.970377 3.596938 -0.251941 26 6 0 5.120793 -0.537349 1.252852 27 6 0 4.031246 -0.254693 -0.876985 28 6 0 6.331895 -0.191495 0.686089 29 6 0 5.237746 0.091820 -1.455192 30 6 0 6.396815 0.125698 -0.674839 31 6 0 7.646049 0.481591 -1.265305 32 1 0 -1.518437 -1.986332 1.025269 33 1 0 -0.334412 1.113618 1.139826 34 1 0 -1.701166 0.378210 1.996733 35 1 0 -0.098826 -2.050044 -1.675096 36 1 0 -1.754764 -2.608255 -1.388294 37 1 0 -0.394644 -3.447279 -0.632370 38 1 0 -1.022497 1.255021 -1.303298 39 1 0 -2.679156 0.066386 -2.540514 40 1 0 -5.972092 -1.251211 0.896129 41 1 0 -5.068074 -0.265294 -3.175527 42 1 0 -3.649173 1.970914 2.350794 43 1 0 3.071649 -1.160840 3.223302 44 1 0 -3.091765 4.355838 -1.006480 45 1 0 5.088252 -0.786836 2.303845 46 1 0 3.129411 -0.282589 -1.469888 47 1 0 7.228750 -0.167726 1.287757 48 1 0 5.289358 0.337007 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431865 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941974 3.367657 6.041167 2.975165 0.000000 6 N 2.557707 5.335705 8.665807 3.075264 4.854506 7 N 5.853848 4.486862 6.286118 2.841857 1.350139 8 N 7.008932 4.507982 5.881385 4.799399 2.183677 9 N 9.329282 12.819182 15.682575 9.469523 11.210185 10 C 3.787830 2.866301 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822974 14 C 3.954012 4.145844 6.360436 2.804771 4.993115 15 C 1.743645 4.156816 7.804549 2.977949 4.289309 16 C 5.209062 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249314 9.920274 4.310741 5.660397 19 C 6.519252 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127035 4.585653 21 C 5.786118 3.395722 5.781115 4.212470 1.339089 22 C 1.710648 5.994119 10.104226 5.030565 5.789285 23 C 7.460990 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622817 11.064996 5.108624 6.659112 25 C 6.973052 4.994423 6.159755 4.057464 2.083801 26 C 4.693865 8.700599 12.364520 6.454501 7.742388 27 C 4.962488 8.054193 10.996003 4.859278 6.820651 28 C 6.064790 9.972724 13.458235 7.381080 8.792273 29 C 6.276923 9.412156 12.207109 6.029317 7.989513 30 C 6.749112 10.296829 13.390824 7.201991 8.906603 31 C 8.172087 11.684908 14.643012 8.430265 10.160586 32 H 2.789242 2.394175 6.058279 3.295624 4.033732 33 H 3.239402 3.871457 7.397464 2.523898 2.072549 34 H 3.183846 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978229 6.914447 2.507557 5.179716 36 H 4.821292 3.967526 5.428298 3.088409 5.112161 37 H 3.909530 4.672832 7.043265 3.829353 5.900394 38 H 5.132303 4.527157 6.305670 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894476 40 H 6.937032 2.573825 2.602957 5.817469 4.982534 41 H 8.298025 5.180707 2.588764 4.749504 5.410789 42 H 5.647595 2.985727 5.846999 4.863298 2.123937 43 H 2.442975 6.797370 11.061087 6.059878 6.584573 44 H 7.926610 5.987976 6.569424 4.656259 3.121360 45 H 4.423410 8.665454 12.603988 6.932124 7.926111 46 H 4.890314 7.443446 10.076201 3.966015 6.213008 47 H 6.762498 10.822959 14.448032 8.406513 9.669228 48 H 7.097246 9.893123 12.322262 6.208006 8.342758 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024473 2.251677 0.000000 9 N 7.588684 10.913583 13.000278 0.000000 10 C 3.204400 2.955725 4.401679 10.338441 0.000000 11 C 2.479284 4.452841 5.824582 10.008107 1.553577 12 C 3.573770 2.420059 3.593955 10.422400 1.543450 13 C 4.635003 3.282228 4.147055 11.755475 1.526407 14 C 2.980257 5.376711 6.881281 10.009906 2.539114 15 C 1.294938 4.924036 6.454818 8.844521 2.525885 16 C 5.503997 4.073994 4.243765 12.872230 2.558087 17 C 5.433463 3.601763 4.519718 12.109183 2.540345 18 C 1.375662 6.061304 7.812478 6.845122 4.388413 19 C 6.825727 4.960779 4.704373 14.155471 3.846244 20 C 6.768293 4.568896 4.955909 13.453481 3.829488 21 C 6.079080 2.197296 1.320752 12.471237 3.520477 22 C 2.309125 6.451311 7.900409 7.753214 4.739066 23 C 7.344577 5.142715 5.022165 14.393510 4.310439 24 C 2.447950 6.832031 8.743928 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062901 4.057659 26 C 3.733928 7.965280 9.784177 4.820109 6.772914 27 C 2.819334 6.733113 8.828047 4.820966 5.587070 28 C 4.864441 8.861755 10.769261 3.501764 7.875881 29 C 4.200724 7.768329 9.905347 3.502154 6.878370 30 C 5.055085 8.777192 10.828784 2.586320 7.925823 31 C 6.447673 9.929310 12.006381 1.159471 9.245207 32 H 3.318539 4.917751 5.905716 10.904196 2.133013 33 H 3.012046 2.714611 4.196466 9.453202 2.150165 34 H 3.972545 3.295220 3.911231 11.024317 2.194048 35 H 2.725795 5.315889 7.083628 9.203221 2.808863 36 H 4.012508 5.451391 6.766110 10.956124 2.750176 37 H 3.220058 6.383765 7.831218 10.051721 3.485350 38 H 3.786858 2.023475 4.124485 9.705934 1.926968 39 H 5.190635 3.551320 4.893914 11.390052 2.707253 40 H 7.567624 5.763461 5.185405 15.006618 4.704597 41 H 7.498340 5.176997 5.595973 13.842444 4.699245 42 H 6.382252 3.221592 2.148243 13.029379 3.915004 43 H 3.348409 7.280493 8.624414 7.723952 5.746919 44 H 7.236590 2.096538 2.144005 12.309917 4.891406 45 H 4.094356 8.308932 9.962369 5.620154 7.047027 46 H 2.437112 6.042983 8.196233 5.637911 4.827672 47 H 5.827903 9.779858 11.618924 3.482954 8.843849 48 H 4.827374 7.962466 10.164615 3.483763 7.219915 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842444 4.483203 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396506 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853591 5.815359 20 C 4.711232 4.804662 2.431639 4.632969 6.125348 21 C 4.792990 2.523421 3.431664 5.994506 5.375213 22 C 3.902107 4.471720 6.136361 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158047 6.496367 24 C 4.918915 5.538018 6.991660 5.288685 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147541 6.640059 8.275345 6.579060 4.716045 27 C 5.191283 5.842358 7.011923 5.292845 4.107538 28 C 7.333628 7.783381 9.376161 7.637278 5.959761 29 C 6.549449 7.112658 8.277431 6.556571 5.489252 30 C 7.510473 7.994342 9.381570 7.631572 6.287115 31 C 8.882119 9.323309 10.679012 8.929410 7.695622 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158872 3.519315 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039804 3.415750 5.645340 6.465168 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943880 2.859311 3.756710 6.230375 5.514558 43 H 4.933715 5.328003 7.129709 5.814389 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334653 6.776592 8.535238 6.906705 4.843738 46 H 4.536223 5.281626 6.177587 4.507729 3.699363 47 H 8.271503 8.665032 10.352888 8.619780 6.853693 48 H 7.009064 7.573975 8.532554 6.864848 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742951 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408849 4.183409 6.832164 4.136895 4.805323 22 C 6.630132 7.218194 1.368531 7.983880 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885411 7.713650 1.466523 9.229004 9.082052 25 C 4.524882 4.138694 7.343676 5.119425 4.769648 26 C 9.089180 9.062412 2.503048 10.450080 10.429768 27 C 8.086100 7.495291 2.473957 9.374127 8.860158 28 C 10.280432 10.050631 3.768628 11.631386 11.428050 29 C 9.401587 8.657412 3.750136 10.671031 10.009292 30 C 10.425307 9.874097 4.258832 11.736603 11.242206 31 C 11.767859 11.088278 5.685661 13.063118 12.444255 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117596 4.453682 3.625841 5.440116 5.704315 34 H 2.948120 4.201325 4.645741 4.234730 5.203377 35 H 4.561430 3.783867 4.042501 5.577368 4.943086 36 H 3.386640 2.934393 5.317675 4.161635 3.785819 37 H 4.563284 4.567144 4.301575 5.516599 5.516057 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350069 4.695241 7.061120 4.014602 5.210201 43 H 7.542366 8.249843 2.210084 8.887724 9.511550 44 H 5.392707 4.652203 8.082070 5.858646 5.164941 45 H 9.207298 9.450293 2.733279 10.574887 10.795513 46 H 7.330142 6.545263 2.659115 8.569895 7.894933 47 H 11.206147 11.074275 4.641329 12.567706 12.451900 48 H 9.742665 8.743345 4.614766 10.953850 10.057237 21 22 23 24 25 21 C 0.000000 22 C 6.791836 0.000000 23 C 4.761733 8.799861 0.000000 24 C 7.889503 2.532270 9.736541 0.000000 25 C 2.086654 7.655503 5.204226 8.115834 0.000000 26 C 8.910427 3.019372 11.032938 1.398951 9.209981 27 C 8.126311 3.764534 9.687896 1.398626 8.015514 28 C 9.991218 4.398998 12.128452 2.417414 10.087834 29 C 9.296291 4.943703 10.913606 2.418031 9.005940 30 C 10.170414 5.203059 12.078945 2.792512 9.998632 31 C 11.424591 6.606479 13.343511 4.219360 11.110391 32 H 4.767753 4.222081 4.827321 5.677456 5.908664 33 H 3.239185 3.779414 6.088763 4.654233 3.879717 34 H 2.642705 4.402549 5.188256 5.930552 4.126456 35 H 6.314929 4.844167 5.705701 4.822754 6.493041 36 H 5.973255 5.788579 4.299590 6.342468 6.424440 37 H 6.864155 4.693261 5.910819 5.330215 7.510001 38 H 3.744633 5.589153 5.043351 5.593858 3.222446 39 H 4.669772 7.182499 3.363347 7.317108 4.217485 40 H 4.587828 8.500841 2.156269 9.957267 5.816606 41 H 5.637123 9.353545 2.136792 9.739877 5.278686 42 H 1.077124 6.819308 4.894620 8.231679 3.143079 43 H 7.507755 1.076271 9.767084 2.938355 8.439185 44 H 3.127449 8.503144 5.729773 8.726133 1.077030 45 H 9.004970 2.721327 11.277812 2.156389 9.523183 46 H 7.544330 4.025677 8.785931 2.139168 7.330862 47 H 10.825716 5.057553 13.115256 3.397044 10.980234 48 H 9.665436 5.881908 11.063439 3.397907 9.161420 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491156 8.366735 33 H 5.700677 4.999877 6.807998 6.231142 7.041194 34 H 6.923202 6.443553 8.159192 7.755405 8.531023 35 H 6.172969 4.573594 7.098139 5.754558 6.922985 36 H 7.650986 6.267265 8.691252 7.496004 8.627385 37 H 6.514737 5.462687 7.588465 6.702692 7.674105 38 H 6.891045 5.291626 7.754815 6.369204 7.531038 39 H 8.694442 6.920977 9.574786 7.990990 9.265934 40 H 11.121553 10.208024 12.351324 11.532255 12.544069 41 H 11.112945 9.385149 12.036479 10.454521 11.740954 42 H 9.187446 8.623267 10.347414 9.848546 10.652754 43 H 2.910396 4.307468 4.243381 5.305604 5.282746 44 H 9.823134 8.485933 10.599453 9.368242 10.394096 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358939 3.320351 0.000000 34 H 9.900607 2.562849 1.772888 0.000000 35 H 8.158443 3.051447 4.241231 4.684681 0.000000 36 H 9.896341 2.503583 4.718170 4.514449 1.770872 37 H 8.971587 2.478919 4.893474 4.822193 1.768347 38 H 8.703065 4.021760 2.542107 3.481320 3.451790 39 H 10.411937 4.275013 4.487697 4.651915 3.447655 40 H 13.897056 4.515764 6.118434 4.701824 6.461005 41 H 12.878498 5.762689 6.552192 6.205033 5.489085 42 H 11.953088 4.685814 3.631673 2.541023 6.706777 43 H 6.615914 5.155742 4.595137 5.162646 5.902279 44 H 11.418294 6.842989 4.766720 5.174416 7.102116 45 H 4.570566 6.835341 5.862759 6.895495 6.658337 46 H 4.585395 5.543558 4.556102 5.982356 3.686125 47 H 2.667186 8.938093 7.672362 8.974636 8.124961 48 H 2.667297 8.013399 6.747051 8.315326 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932981 4.791239 0.000000 39 H 3.055456 4.604981 2.384969 0.000000 40 H 4.984577 6.186028 5.968011 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207927 6.989137 4.556788 5.337889 4.230141 43 H 6.830527 5.666498 6.564185 8.234041 9.338798 44 H 7.101545 8.264566 3.739657 4.574157 6.584467 45 H 7.986009 6.764722 7.383896 9.193935 11.159234 46 H 5.410226 4.809954 4.430614 5.916712 9.453762 47 H 9.686122 8.518127 8.764751 10.624362 13.251020 48 H 7.716458 7.080930 6.490686 7.973183 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128142 0.000000 43 H 10.392406 7.465830 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551904 9.162423 2.247658 10.213620 0.000000 46 H 8.373068 8.100931 4.775007 7.773853 4.281633 47 H 13.082136 11.137012 4.691918 11.499530 2.448972 48 H 10.396504 10.303225 6.323594 9.415046 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651588128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253393316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1610 985. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003274 -0.000002038 2 9 0.000000410 -0.000003479 -0.000000849 3 9 0.000000186 -0.000000134 -0.000000603 4 8 -0.000000231 0.000001393 0.000000613 5 7 -0.000000521 -0.000001784 0.000003038 6 7 0.000000284 0.000000166 -0.000001338 7 7 -0.000001054 -0.000000308 0.000003679 8 7 -0.000001150 -0.000002504 0.000004966 9 7 -0.000000333 0.000005111 0.000000464 10 6 0.000000060 -0.000000332 -0.000000007 11 6 0.000000509 -0.000000671 -0.000001868 12 6 -0.000000161 -0.000001954 0.000001353 13 6 0.000000116 -0.000000243 -0.000000156 14 6 0.000000679 0.000001029 -0.000003147 15 6 0.000000516 -0.000001068 -0.000001809 16 6 0.000000197 -0.000001857 -0.000000529 17 6 -0.000000164 0.000001357 0.000000016 18 6 0.000000337 -0.000000569 -0.000001415 19 6 0.000000243 -0.000001845 -0.000000790 20 6 -0.000000080 0.000001424 -0.000000009 21 6 -0.000000775 -0.000002803 0.000003782 22 6 0.000000558 -0.000002519 -0.000001653 23 6 0.000000120 -0.000000172 -0.000000490 24 6 0.000000189 0.000000596 -0.000000957 25 6 -0.000000976 -0.000000423 0.000005520 26 6 0.000000245 -0.000000079 -0.000001005 27 6 0.000000002 0.000002446 -0.000000531 28 6 0.000000100 0.000001106 -0.000000742 29 6 -0.000000062 0.000003608 -0.000000092 30 6 -0.000000029 0.000002951 -0.000000258 31 6 -0.000000581 0.000004042 0.000000314 32 1 0.000000661 -0.000001872 -0.000002433 33 1 -0.000000286 -0.000001642 0.000001661 34 1 -0.000000001 -0.000003252 0.000000801 35 1 0.000000478 0.000002234 -0.000002631 36 1 0.000000671 0.000001323 -0.000003265 37 1 0.000001001 0.000000732 -0.000004506 38 1 -0.000000541 0.000001460 0.000001921 39 1 -0.000000238 0.000002592 0.000000439 40 1 0.000000441 -0.000003095 -0.000001085 41 1 -0.000000192 0.000002700 0.000000191 42 1 -0.000000456 -0.000004350 0.000003107 43 1 0.000000605 -0.000003413 -0.000001663 44 1 -0.000001481 0.000000356 0.000006289 45 1 0.000000393 -0.000001512 -0.000001324 46 1 -0.000000061 0.000002954 -0.000000496 47 1 0.000000101 0.000000542 -0.000000660 48 1 -0.000000346 0.000005035 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000041 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= 2.09D-11 DEPred=-5.44D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.02199563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 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D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13292 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.666032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744614 -1.568482 2.601276 2 9 0 -3.556827 -0.948634 1.732522 3 9 0 -6.924183 -0.956208 -1.508414 4 8 0 -0.782468 0.317863 -1.213076 5 7 0 -2.185501 1.986121 0.811775 6 7 0 1.563809 -1.043268 0.235915 7 7 0 -1.977166 2.728106 -0.296795 8 7 0 -3.799959 3.456476 0.806359 9 7 0 8.661257 0.770492 -1.745157 10 6 0 -1.503147 -0.183682 -0.114890 11 6 0 -0.863792 -1.545515 0.272714 12 6 0 -1.377428 0.813503 1.056457 13 6 0 -2.968402 -0.395092 -0.486711 14 6 0 -0.773888 -2.473140 -0.935664 15 6 0 0.492087 -1.363928 0.888184 16 6 0 -3.929419 -0.769887 0.444910 17 6 0 -3.407414 -0.218011 -1.795943 18 6 0 2.656641 -0.934466 1.064363 19 6 0 -5.260755 -0.964992 0.137156 20 6 0 -4.734548 -0.403532 -2.158095 21 6 0 -3.281032 2.423672 1.445434 22 6 0 2.397074 -1.182616 2.384940 23 6 0 -5.637972 -0.774166 -1.179985 24 6 0 3.953438 -0.572928 0.482730 25 6 0 -2.970366 3.596939 -0.251933 26 6 0 5.120781 -0.537310 1.252864 27 6 0 4.031253 -0.254728 -0.876993 28 6 0 6.331884 -0.191451 0.686106 29 6 0 5.237754 0.091790 -1.455195 30 6 0 6.396814 0.125708 -0.674830 31 6 0 7.646048 0.481607 -1.265292 32 1 0 -1.518440 -1.986341 1.025256 33 1 0 -0.334401 1.113608 1.139813 34 1 0 -1.701153 0.378203 1.996727 35 1 0 -0.098827 -2.050048 -1.675109 36 1 0 -1.754768 -2.608253 -1.388311 37 1 0 -0.394653 -3.447285 -0.632387 38 1 0 -1.022500 1.255015 -1.303307 39 1 0 -2.679166 0.066384 -2.540517 40 1 0 -5.972091 -1.251197 0.896142 41 1 0 -5.068088 -0.265285 -3.175518 42 1 0 -3.649146 1.970918 2.350808 43 1 0 3.071644 -1.160864 3.223295 44 1 0 -3.091759 4.355839 -1.006472 45 1 0 5.088232 -0.786767 2.303864 46 1 0 3.129425 -0.282653 -1.469905 47 1 0 7.228731 -0.167650 1.287783 48 1 0 5.289374 0.336950 -2.506111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431856 0.000000 3 F 8.722092 4.673629 0.000000 4 O 4.521013 4.240003 6.279422 0.000000 5 N 4.941973 3.367654 6.041166 2.975166 0.000000 6 N 2.557707 5.335701 8.665810 3.075266 4.854497 7 N 5.853851 4.486856 6.286109 2.841857 1.350139 8 N 7.008928 4.507979 5.881388 4.799403 2.183677 9 N 9.329282 12.819174 15.682585 9.469525 11.210166 10 C 3.787831 2.866302 5.650340 1.406036 2.456087 11 C 2.830141 3.120856 6.344134 2.384609 3.809194 12 C 3.544486 2.883049 6.362149 2.398003 1.444952 13 C 4.969809 2.361704 4.123946 2.411269 2.822973 14 C 3.954010 4.145851 6.360444 2.804768 4.993115 15 C 1.743645 4.156812 7.804549 2.977952 4.289306 16 C 5.209055 1.352301 3.580335 3.719599 3.281984 17 C 6.196664 3.606410 3.604895 2.741758 3.626495 18 C 2.533757 6.249306 9.920274 4.310744 5.660386 19 C 6.519244 2.334272 2.339866 4.850144 4.315247 20 C 7.350506 4.101349 2.349901 4.127035 4.585653 21 C 5.786112 3.395722 5.781121 4.212473 1.339089 22 C 1.710648 5.994108 10.104221 5.030570 5.789277 23 C 7.460985 3.583895 1.339904 4.976901 4.848283 24 C 3.971890 7.622809 11.064998 5.108626 6.659097 25 C 6.973052 4.994420 6.159753 4.057467 2.083800 26 C 4.693864 8.700583 12.364517 6.454496 7.742352 27 C 4.962490 8.054194 10.996015 4.859292 6.820658 28 C 6.064789 9.972709 13.458234 7.381076 8.792238 29 C 6.276923 9.412156 12.207123 6.029329 7.989516 30 C 6.749112 10.296821 13.390831 7.201994 8.906586 31 C 8.172087 11.684900 14.643021 8.430268 10.160568 32 H 2.789240 2.394177 6.058276 3.295624 4.033733 33 H 3.239406 3.871457 7.397464 2.523898 2.072550 34 H 3.183840 2.296482 6.430140 3.339230 2.055263 35 H 4.385290 4.978235 6.914460 2.507557 5.179717 36 H 4.821291 3.967537 5.428308 3.088403 5.112161 37 H 3.909528 4.672837 7.043270 3.829352 5.900394 38 H 5.132309 4.527156 6.305667 0.971603 2.522035 39 H 6.390078 4.478773 4.486769 2.328692 3.894478 40 H 6.937023 2.573825 2.602957 5.817469 4.982530 41 H 8.298023 5.180707 2.588764 4.749503 5.410790 42 H 5.647585 2.985730 5.847010 4.863302 2.123937 43 H 2.442975 6.797358 11.061081 6.059884 6.584567 44 H 7.926612 5.987972 6.569419 4.656261 3.121360 45 H 4.423409 8.665431 12.603979 6.932113 7.926061 46 H 4.890316 7.443456 10.076219 3.966042 6.213039 47 H 6.762496 10.822938 14.448028 8.406504 9.669182 48 H 7.097247 9.893129 12.322281 6.208024 8.342775 6 7 8 9 10 6 N 0.000000 7 N 5.200533 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588685 10.913571 13.000256 0.000000 10 C 3.204398 2.955723 4.401681 10.338438 0.000000 11 C 2.479285 4.452840 5.824583 10.008109 1.553577 12 C 3.573760 2.420059 3.593955 10.422383 1.543450 13 C 4.635003 3.282223 4.147059 11.755476 1.526407 14 C 2.980261 5.376708 6.881285 10.009914 2.539114 15 C 1.294938 4.924036 6.454816 8.844521 2.525885 16 C 5.503995 4.073988 4.243765 12.872229 2.558087 17 C 5.433466 3.601758 4.519726 12.109192 2.540345 18 C 1.375662 6.061299 7.812465 6.845122 4.388410 19 C 6.825727 4.960771 4.704373 14.155473 3.846244 20 C 6.768297 4.568890 4.955916 13.453492 3.829488 21 C 6.079070 2.197296 1.320752 12.471212 3.520481 22 C 2.309125 6.451312 7.900399 7.753213 4.739065 23 C 7.344579 5.142707 5.022169 14.393517 4.310439 24 C 2.447951 6.832024 8.743912 5.378830 5.502997 25 C 6.506017 1.320352 1.352012 12.062884 4.057661 26 C 3.733929 7.965251 9.784134 4.820108 6.772903 27 C 2.819334 6.733129 8.828057 4.820966 5.587077 28 C 4.864443 8.861727 10.769218 3.501764 7.875871 29 C 4.200724 7.768341 9.905352 3.502154 6.878375 30 C 5.055086 8.777182 10.828764 2.586319 7.925821 31 C 6.447674 9.929300 12.006359 1.159471 9.245204 32 H 3.318539 4.917750 5.905717 10.904198 2.133013 33 H 3.012033 2.714614 4.196465 9.453181 2.150165 34 H 3.972532 3.295220 3.911231 11.024296 2.194048 35 H 2.725798 5.315888 7.083634 9.203229 2.808864 36 H 4.012511 5.451386 6.766116 10.956132 2.750174 37 H 3.220065 6.383763 7.831221 10.051736 3.485350 38 H 3.786859 2.023475 4.124488 9.705933 1.926968 39 H 5.190639 3.551318 4.893923 11.390064 2.707253 40 H 7.567623 5.763453 5.185403 15.006617 4.704598 41 H 7.498345 5.176991 5.595981 13.842459 4.699245 42 H 6.382240 3.221592 2.148243 13.029350 3.915008 43 H 3.348409 7.280495 8.624403 7.723951 5.746919 44 H 7.236587 2.096538 2.144005 12.309904 4.891407 45 H 4.094358 8.308888 9.962308 5.620154 7.047011 46 H 2.437111 6.043023 8.196269 5.637911 4.827689 47 H 5.827905 9.779817 11.618867 3.482954 8.843836 48 H 4.827374 7.962493 10.164638 3.483763 7.219925 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874823 3.847592 2.481827 0.000000 16 C 3.166910 3.064926 1.389944 3.842451 4.483201 17 C 3.537177 3.649802 1.392184 3.572274 4.870705 18 C 3.659718 4.396494 5.859851 4.258656 2.213768 19 C 4.437191 4.369026 2.443129 4.853599 5.815358 20 C 4.711233 4.804662 2.431639 4.632973 6.125348 21 C 4.792991 2.523421 3.431669 5.994511 5.375209 22 C 3.902107 4.471713 6.136359 4.769367 2.429429 23 C 5.049566 5.067012 2.784050 5.158054 6.496366 24 C 4.918916 5.538003 6.991659 5.288691 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156188 26 C 6.147543 6.640029 8.275338 6.579074 4.716046 27 C 5.191284 5.842361 7.011932 5.292842 4.107538 28 C 7.333630 7.783352 9.376155 7.637292 5.959762 29 C 6.549451 7.112658 8.277440 6.556571 5.489252 30 C 7.510474 7.994326 9.381572 7.631580 6.287116 31 C 8.882121 9.323293 10.679014 8.929418 7.695623 32 H 1.090509 2.803566 2.630685 2.153261 2.109124 33 H 2.846586 1.088539 3.443794 4.167194 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012339 35 H 2.152612 4.158870 3.519322 1.086965 2.718531 36 H 2.163852 4.222286 2.680274 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727421 38 H 3.217453 2.426808 2.678846 3.754478 3.735702 39 H 3.715921 3.897555 2.124791 3.557361 4.884529 40 H 5.154610 5.039804 3.415750 5.645349 6.465166 41 H 5.586179 5.717899 3.413973 5.322755 6.973968 42 H 4.943883 2.859311 3.756719 6.230381 5.514552 43 H 4.933715 5.327997 7.129706 5.814390 3.485412 44 H 6.436314 4.443282 4.780870 7.211968 7.010664 45 H 6.334656 6.776551 8.535225 6.906725 4.843740 46 H 4.536224 5.281646 6.177605 4.507716 3.699363 47 H 8.271505 8.664995 10.352877 8.619798 6.853694 48 H 7.009065 7.573984 8.532568 6.864842 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617174 6.742953 0.000000 19 C 1.380302 2.780238 7.971562 0.000000 20 C 2.749197 1.388113 8.080582 2.420807 0.000000 21 C 3.408852 4.183418 6.832149 4.136899 4.805332 22 C 6.630126 7.218194 1.368531 7.983873 8.491535 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885407 7.713654 1.466523 9.229002 9.082057 25 C 4.524880 4.138698 7.343669 5.119422 4.769650 26 C 9.089169 9.062410 2.503048 10.450071 10.429767 27 C 8.086106 7.495304 2.473958 9.374134 8.860172 28 C 10.280423 10.050631 3.768628 11.631379 11.428052 29 C 9.401593 8.657426 3.750136 10.671039 10.009307 30 C 10.425305 9.874104 4.258833 11.736603 11.242215 31 C 11.767857 11.088286 5.685661 13.063119 12.444265 32 H 2.762134 3.828103 4.305725 3.979547 4.793992 33 H 4.117596 4.453682 3.625828 5.440116 5.704315 34 H 2.948120 4.201326 4.645725 4.234730 5.203378 35 H 4.561439 3.783875 4.042503 5.577378 4.943096 36 H 3.386650 2.934393 5.317678 4.161647 3.785823 37 H 4.563289 4.567144 4.301583 5.516605 5.516059 38 H 3.950528 2.846105 4.892419 4.996616 4.154605 39 H 3.342941 1.079637 6.516724 3.859828 2.142817 40 H 2.146574 3.859062 8.636181 1.078875 3.402706 41 H 3.828667 2.159468 8.837184 3.391242 1.079588 42 H 3.350076 4.695252 7.061101 4.014611 5.210213 43 H 7.542358 8.249843 2.210085 8.887716 9.511548 44 H 5.392703 4.652204 8.082065 5.858640 5.164940 45 H 9.207281 9.450286 2.733279 10.574872 10.795507 46 H 7.330156 6.545284 2.659116 8.569910 7.894954 47 H 11.206133 11.074271 4.641329 12.567694 12.451898 48 H 9.742677 8.743365 4.614766 10.953863 10.057258 21 22 23 24 25 21 C 0.000000 22 C 6.791823 0.000000 23 C 4.761739 8.799857 0.000000 24 C 7.889484 2.532270 9.736543 0.000000 25 C 2.086654 7.655498 5.204225 8.115823 0.000000 26 C 8.910384 3.019370 11.032933 1.398951 9.209945 27 C 8.126316 3.764535 9.687907 1.398626 8.015530 28 C 9.991175 4.398997 12.128450 2.417414 10.087798 29 C 9.296292 4.943704 10.913618 2.418031 9.005951 30 C 10.170391 5.203059 12.078950 2.792512 9.998618 31 C 11.424567 6.606479 13.343517 4.219360 11.110376 32 H 4.767756 4.222080 4.827319 5.677457 5.908665 33 H 3.239183 3.779409 6.088762 4.654215 3.879717 34 H 2.642705 4.402536 5.188256 5.930534 4.126456 35 H 6.314934 4.844167 5.705712 4.822759 6.493045 36 H 5.973262 5.788580 4.299599 6.342473 6.424441 37 H 6.864158 4.693264 5.910824 5.330226 7.510003 38 H 3.744636 5.589159 5.043349 5.593859 3.222449 39 H 4.669781 7.182502 3.363347 7.317115 4.217491 40 H 4.587830 8.500832 2.156269 9.957263 5.816601 41 H 5.637132 9.353546 2.136792 9.739884 5.278689 42 H 1.077124 6.819290 4.894631 8.231655 3.143079 43 H 7.507741 1.076271 9.767079 2.938355 8.439182 44 H 3.127448 8.503143 5.729769 8.726125 1.077030 45 H 9.004910 2.721324 11.277803 2.156389 9.523129 46 H 7.544359 4.025680 8.785949 2.139168 7.330904 47 H 10.825660 5.057551 13.115250 3.397044 10.980184 48 H 9.665452 5.881909 11.063457 3.397907 9.161449 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421262 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799319 6.116872 8.060039 7.491156 8.366737 33 H 5.700641 4.999878 6.807964 6.231139 7.041174 34 H 6.923169 6.443551 8.159161 7.755400 8.531004 35 H 6.172982 4.573590 7.098152 5.754558 6.922993 36 H 7.650999 6.267262 8.691264 7.496004 8.627392 37 H 6.514763 5.462683 7.588490 6.702692 7.674119 38 H 6.891033 5.291643 7.754804 6.369219 7.531038 39 H 8.694444 6.920993 9.574789 7.991007 9.265944 40 H 11.121542 10.208029 12.351315 11.532261 12.544068 41 H 11.112948 9.385166 12.036484 10.454540 11.740967 42 H 9.187399 8.623267 10.347368 9.848542 10.652727 43 H 2.910392 4.307470 4.243378 5.305605 5.282746 44 H 9.823101 8.485953 10.599420 9.368258 10.394086 45 H 1.080689 3.393836 2.125609 3.863255 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387437 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358919 3.320354 0.000000 34 H 9.900587 2.562851 1.772888 0.000000 35 H 8.158451 3.051447 4.241226 4.684680 0.000000 36 H 9.896349 2.503584 4.718168 4.514452 1.770872 37 H 8.971601 2.478918 4.893472 4.822192 1.768348 38 H 8.703065 4.021760 2.542108 3.481321 3.451790 39 H 10.411948 4.275009 4.487698 4.651916 3.447661 40 H 13.897055 4.515763 6.118434 4.701824 6.461016 41 H 12.878512 5.762685 6.552192 6.205034 5.489094 42 H 11.953060 4.685819 3.631670 2.541022 6.706783 43 H 6.615913 5.155740 4.595134 5.162633 5.902279 44 H 11.418282 6.842989 4.766721 5.174416 7.102120 45 H 4.570565 6.835344 5.862711 6.895450 6.658355 46 H 4.585394 5.543557 4.556124 5.982370 3.686110 47 H 2.667186 8.938095 7.672319 8.974596 8.124977 48 H 2.667297 8.013398 6.747058 8.315330 5.951557 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932974 4.791237 0.000000 39 H 3.055450 4.604979 2.384969 0.000000 40 H 4.984590 6.186035 5.968009 4.938623 0.000000 41 H 4.434151 6.199487 4.709912 2.494029 4.285751 42 H 6.207938 6.989142 4.556791 5.337900 4.230148 43 H 6.830527 5.666500 6.564192 8.234044 9.338787 44 H 7.101544 8.264567 3.739659 4.574161 6.584459 45 H 7.986027 6.764758 7.383875 9.193931 11.159217 46 H 5.410214 4.809933 4.430650 5.916736 9.453775 47 H 9.686138 8.518159 8.764732 10.624362 13.251006 48 H 7.716452 7.080921 6.490711 7.973206 11.870894 41 42 43 44 45 41 H 0.000000 42 H 6.128155 0.000000 43 H 10.392406 7.465810 0.000000 44 H 5.474069 4.155702 9.290451 0.000000 45 H 11.551901 9.162358 2.247650 10.213568 0.000000 46 H 8.373090 8.100954 4.775010 7.773900 4.281634 47 H 13.082138 11.136952 4.691914 11.499481 2.448971 48 H 10.396528 10.303235 6.323596 9.415082 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474471 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621045 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654066404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255871612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 484 431. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2691 1509. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003344 -0.000002029 2 9 0.000000424 -0.000003472 -0.000000906 3 9 0.000000090 -0.000000150 -0.000000651 4 8 -0.000000213 0.000001425 0.000000631 5 7 -0.000000810 -0.000001805 0.000003025 6 7 0.000000285 0.000000134 -0.000001494 7 7 -0.000000650 -0.000000051 0.000004384 8 7 -0.000000925 -0.000002095 0.000005446 9 7 -0.000000419 0.000005055 0.000000508 10 6 -0.000000142 -0.000000265 0.000000056 11 6 0.000000512 -0.000000782 -0.000001949 12 6 -0.000000231 -0.000001828 0.000001327 13 6 0.000000011 -0.000000335 -0.000000136 14 6 0.000000650 0.000001067 -0.000003125 15 6 0.000000392 -0.000000966 -0.000001714 16 6 0.000000363 -0.000001797 -0.000000745 17 6 -0.000000047 0.000001361 0.000000203 18 6 0.000000407 -0.000000688 -0.000001231 19 6 0.000000288 -0.000001864 -0.000000729 20 6 -0.000000027 0.000001454 -0.000000082 21 6 -0.000000599 -0.000003185 0.000003476 22 6 0.000000446 -0.000002379 -0.000001637 23 6 0.000000134 -0.000000211 -0.000000361 24 6 0.000000168 0.000000572 -0.000000963 25 6 -0.000001438 -0.000000881 0.000004813 26 6 0.000000283 -0.000000080 -0.000000949 27 6 -0.000000029 0.000002471 -0.000000555 28 6 0.000000094 0.000001040 -0.000000647 29 6 -0.000000148 0.000003652 -0.000000177 30 6 -0.000000119 0.000002899 -0.000000187 31 6 -0.000000255 0.000004172 0.000000145 32 1 0.000000685 -0.000001856 -0.000002453 33 1 -0.000000289 -0.000001677 0.000001656 34 1 0.000000015 -0.000003203 0.000000778 35 1 0.000000480 0.000002232 -0.000002641 36 1 0.000000687 0.000001323 -0.000003260 37 1 0.000001010 0.000000718 -0.000004504 38 1 -0.000000513 0.000001423 0.000001894 39 1 -0.000000266 0.000002600 0.000000430 40 1 0.000000435 -0.000003104 -0.000001093 41 1 -0.000000214 0.000002702 0.000000159 42 1 -0.000000456 -0.000004312 0.000003034 43 1 0.000000566 -0.000003417 -0.000001703 44 1 -0.000001491 0.000000440 0.000006270 45 1 0.000000394 -0.000001549 -0.000001341 46 1 -0.000000080 0.000002992 -0.000000495 47 1 0.000000117 0.000000498 -0.000000667 48 1 -0.000000344 0.000005064 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000055 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -3.50D-11 DEPred=-9.67D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.29210359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92328 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13000 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80931 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31351 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02647 -0.00000 0.00000 -0.00001 -0.00001 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00001 -0.00001 -1.01236 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-0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13292 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.990770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568438 2.601295 2 9 0 -3.556837 -0.948645 1.732516 3 9 0 -6.924165 -0.956239 -1.508448 4 8 0 -0.782463 0.317881 -1.213054 5 7 0 -2.185527 1.986128 0.811784 6 7 0 1.563814 -1.043257 0.235926 7 7 0 -1.977176 2.728121 -0.296779 8 7 0 -3.800000 3.456465 0.806342 9 7 0 8.661264 0.770441 -1.745189 10 6 0 -1.503148 -0.183670 -0.114875 11 6 0 -0.863787 -1.545499 0.272733 12 6 0 -1.377447 0.813516 1.056474 13 6 0 -2.968398 -0.395091 -0.486710 14 6 0 -0.773880 -2.473126 -0.935642 15 6 0 0.492092 -1.363904 0.888201 16 6 0 -3.929419 -0.769897 0.444902 17 6 0 -3.407401 -0.218008 -1.795944 18 6 0 2.656648 -0.934450 1.064370 19 6 0 -5.260751 -0.965014 0.137137 20 6 0 -4.734531 -0.403540 -2.158108 21 6 0 -3.281075 2.423664 1.445421 22 6 0 2.397082 -1.182580 2.384951 23 6 0 -5.637959 -0.774186 -1.180007 24 6 0 3.953445 -0.572927 0.482729 25 6 0 -2.970391 3.596939 -0.251936 26 6 0 5.120800 -0.537360 1.252847 27 6 0 4.031248 -0.254689 -0.876986 28 6 0 6.331903 -0.191513 0.686080 29 6 0 5.237749 0.091817 -1.455196 30 6 0 6.396821 0.125683 -0.674847 31 6 0 7.646055 0.481569 -1.265317 32 1 0 -1.518433 -1.986326 1.025276 33 1 0 -0.334423 1.113628 1.139840 34 1 0 -1.701178 0.378213 1.996740 35 1 0 -0.098825 -2.050031 -1.675091 36 1 0 -1.754760 -2.608250 -1.388286 37 1 0 -0.394634 -3.447268 -0.632365 38 1 0 -1.022498 1.255033 -1.303286 39 1 0 -2.679150 0.066397 -2.540511 40 1 0 -5.972091 -1.251229 0.896116 41 1 0 -5.068063 -0.265292 -3.175533 42 1 0 -3.649201 1.970903 2.350787 43 1 0 3.071653 -1.160818 3.223306 44 1 0 -3.091777 4.355841 -1.006474 45 1 0 5.088262 -0.786852 2.303839 46 1 0 3.129410 -0.282576 -1.469885 47 1 0 7.228760 -0.167755 1.287744 48 1 0 5.289358 0.337007 -2.506105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521001 4.240003 6.279423 0.000000 5 N 4.941970 3.367660 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665806 3.075264 4.854517 7 N 5.853840 4.486867 6.286124 2.841858 1.350139 8 N 7.008930 4.507984 5.881379 4.799396 2.183677 9 N 9.329282 12.819192 15.682572 9.469527 11.210213 10 C 3.787827 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809195 12 C 3.544482 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954015 4.145837 6.360429 2.804773 4.993115 15 C 1.743646 4.156818 7.804549 2.977946 4.289312 16 C 5.209065 1.352301 3.580335 3.719599 3.281987 17 C 6.196666 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249321 9.920274 4.310740 5.660409 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350511 4.101348 2.349901 4.127035 4.585650 21 C 5.786118 3.395723 5.781107 4.212467 1.339089 22 C 1.710648 5.994126 10.104228 5.030559 5.789289 23 C 7.460994 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622826 11.064995 5.108624 6.659130 25 C 6.973046 4.994427 6.159755 4.057462 2.083801 26 C 4.693866 8.700611 12.364522 6.454504 7.742412 27 C 4.962488 8.054198 10.995999 4.859278 6.820666 28 C 6.064791 9.972736 13.458236 7.381084 8.792300 29 C 6.276923 9.412162 12.207105 6.029318 7.989532 30 C 6.749112 10.296838 13.390822 7.201994 8.906627 31 C 8.172087 11.684918 14.643009 8.430269 10.160612 32 H 2.789244 2.394173 6.058282 3.295624 4.033731 33 H 3.239393 3.871458 7.397464 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385296 4.978222 6.914436 2.507558 5.179716 36 H 4.821294 3.967515 5.428290 3.088415 5.112160 37 H 3.909535 4.672826 7.043260 3.829354 5.900394 38 H 5.132295 4.527158 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894472 40 H 6.937037 2.573825 2.602958 5.817469 4.982536 41 H 8.298027 5.180707 2.588763 4.749504 5.410786 42 H 5.647599 2.985724 5.846986 4.863295 2.123937 43 H 2.442975 6.797378 11.061091 6.059872 6.584576 44 H 7.926603 5.987981 6.569427 4.656257 3.121360 45 H 4.423411 8.665467 12.603992 6.932126 7.926136 46 H 4.890314 7.443448 10.076194 3.966013 6.213017 47 H 6.762498 10.822972 14.448035 8.406517 9.669258 48 H 7.097245 9.893128 12.322255 6.208007 8.342775 6 7 8 9 10 6 N 0.000000 7 N 5.200546 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588683 10.913607 13.000313 0.000000 10 C 3.204404 2.955727 4.401676 10.338449 0.000000 11 C 2.479284 4.452843 5.824580 10.008106 1.553577 12 C 3.573782 2.420059 3.593955 10.422422 1.543450 13 C 4.635004 3.282232 4.147050 11.755478 1.526406 14 C 2.980253 5.376713 6.881277 10.009897 2.539114 15 C 1.294938 4.924036 6.454821 8.844520 2.525885 16 C 5.503999 4.074000 4.243763 12.872235 2.558086 17 C 5.433462 3.601765 4.519710 12.109182 2.540345 18 C 1.375662 6.061310 7.812491 6.845122 4.388416 19 C 6.825728 4.960785 4.704371 14.155474 3.846243 20 C 6.768292 4.568900 4.955900 13.453477 3.829487 21 C 6.079092 2.197296 1.320752 12.471271 3.520474 22 C 2.309125 6.451310 7.900416 7.753214 4.739066 23 C 7.344576 5.142721 5.022159 14.393509 4.310438 24 C 2.447950 6.832044 8.743949 5.378830 5.503005 25 C 6.506031 1.320352 1.352013 12.062930 4.057658 26 C 3.733927 7.965298 9.784206 4.820108 6.772921 27 C 2.819334 6.733124 8.828063 4.820966 5.587074 28 C 4.864441 8.861776 10.769293 3.501763 7.875889 29 C 4.200724 7.768344 9.905368 3.502154 6.878375 30 C 5.055085 8.777212 10.828813 2.586319 7.925830 31 C 6.447673 9.929332 12.006413 1.159471 9.245214 32 H 3.318538 4.917752 5.905714 10.904194 2.133013 33 H 3.012062 2.714609 4.196466 9.453230 2.150165 34 H 3.972558 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315890 7.083623 9.203213 2.808861 36 H 4.012505 5.451396 6.766105 10.956116 2.750177 37 H 3.220049 6.383767 7.831215 10.051703 3.485350 38 H 3.786860 2.023476 4.124482 9.705944 1.926969 39 H 5.190633 3.551320 4.893904 11.390048 2.707253 40 H 7.567626 5.763468 5.185404 15.006622 4.704597 41 H 7.498338 5.177000 5.595961 13.842437 4.699245 42 H 6.382266 3.221592 2.148243 13.029416 3.914999 43 H 3.348409 7.280489 8.624421 7.723953 5.746919 44 H 7.236597 2.096538 2.144005 12.309945 4.891406 45 H 4.094355 8.308951 9.962401 5.620154 7.047034 46 H 2.437112 6.042987 8.196241 5.637911 4.827673 47 H 5.827903 9.779881 11.618962 3.482953 8.843858 48 H 4.827374 7.962479 10.164633 3.483763 7.219919 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055435 0.000000 15 C 1.500062 2.874830 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842437 4.483204 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396518 5.859855 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853583 5.815360 20 C 4.711233 4.804661 2.431639 4.632965 6.125347 21 C 4.792988 2.523421 3.431658 5.994501 5.375216 22 C 3.902108 4.471724 6.136363 4.769366 2.429429 23 C 5.049564 5.067012 2.784050 5.158041 6.496367 24 C 4.918915 5.538034 6.991663 5.288680 3.573656 25 C 5.581911 3.463647 3.998928 6.491364 6.156189 26 C 6.147541 6.640079 8.275350 6.579052 4.716045 27 C 5.191282 5.842372 7.011923 5.292840 4.107538 28 C 7.333628 7.783403 9.376166 7.637270 5.959761 29 C 6.549449 7.112675 8.277432 6.556565 5.489252 30 C 7.510472 7.994362 9.381574 7.631564 6.287114 31 C 8.882118 9.323331 10.679015 8.929401 7.695622 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167200 2.623855 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519308 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715924 3.897553 2.124791 3.557363 4.884526 40 H 5.154606 5.039805 3.415750 5.645331 6.465170 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756701 6.230368 5.514563 43 H 4.933716 5.328006 7.129710 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211966 7.010663 45 H 6.334653 6.776613 8.535245 6.906697 4.843738 46 H 4.536223 5.281635 6.177585 4.507726 3.699363 47 H 8.271503 8.665055 10.352894 8.619770 6.853693 48 H 7.009063 7.573990 8.532553 6.864842 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183400 6.832180 4.136890 4.805313 22 C 6.630137 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713649 1.466523 9.229007 9.082050 25 C 4.524884 4.138690 7.343685 5.119428 4.769644 26 C 9.089187 9.062413 2.503048 10.450086 10.429768 27 C 8.086102 7.495287 2.473957 9.374127 8.860152 28 C 10.280439 10.050632 3.768629 11.631392 11.428050 29 C 9.401590 8.657408 3.750136 10.671031 10.009286 30 C 10.425312 9.874095 4.258832 11.736606 11.242203 31 C 11.767864 11.088276 5.685661 13.063120 12.444251 32 H 2.762135 3.828111 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625855 5.440117 5.704314 34 H 2.948121 4.201324 4.645756 4.234730 5.203376 35 H 4.561422 3.783860 4.042499 5.577358 4.943077 36 H 3.386630 2.934394 5.317673 4.161624 3.785817 37 H 4.563280 4.567144 4.301568 5.516594 5.516056 38 H 3.950531 2.846107 4.892417 4.996620 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859063 8.636191 1.078875 3.402707 41 H 3.828666 2.159468 8.837178 3.391242 1.079588 42 H 3.350060 4.695229 7.061138 4.014591 5.210187 43 H 7.542371 8.249843 2.210084 8.887730 9.511550 44 H 5.392711 4.652201 8.082077 5.858651 5.164940 45 H 9.207307 9.450296 2.733279 10.574895 10.795515 46 H 7.330141 6.545257 2.659115 8.569892 7.894925 47 H 11.206156 11.074276 4.641329 12.567713 12.451900 48 H 9.742666 8.743340 4.614766 10.953848 10.057229 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761725 8.799864 0.000000 24 C 7.889525 2.532270 9.736541 0.000000 25 C 2.086654 7.655504 5.204226 8.115850 0.000000 26 C 8.910457 3.019373 11.032940 1.398951 9.210004 27 C 8.126328 3.764534 9.687893 1.398626 8.015527 28 C 9.991251 4.398999 12.128454 2.417414 10.087860 29 C 9.296313 4.943703 10.913602 2.418031 9.005957 30 C 10.170443 5.203059 12.078944 2.792512 9.998656 31 C 11.424623 6.606479 13.343509 4.219359 11.110418 32 H 4.767750 4.222082 4.827324 5.677455 5.908663 33 H 3.239187 3.779417 6.088762 4.654253 3.879716 34 H 2.642706 4.402558 5.188255 5.930570 4.126456 35 H 6.314924 4.844168 5.705691 4.822750 6.493038 36 H 5.973248 5.788579 4.299583 6.342463 6.424440 37 H 6.864151 4.693260 5.910815 5.330203 7.510000 38 H 3.744631 5.589148 5.043353 5.593862 3.222444 39 H 4.669762 7.182496 3.363348 7.317105 4.217478 40 H 4.587825 8.500847 2.156269 9.957271 5.816611 41 H 5.637112 9.353545 2.136792 9.739874 5.278681 42 H 1.077124 6.819323 4.894607 8.231703 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439185 44 H 3.127448 8.503143 5.729776 8.726146 1.077030 45 H 9.005003 2.721328 11.277817 2.156389 9.523208 46 H 7.544340 4.025677 8.785925 2.139168 7.330867 47 H 10.825754 5.057554 13.115260 3.397043 10.980265 48 H 9.665455 5.881908 11.063433 3.397907 9.161435 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700701 4.999896 6.808025 6.231164 7.041219 34 H 6.923225 6.443569 8.159217 7.755423 8.531046 35 H 6.172964 4.573590 7.098132 5.754553 6.922979 36 H 7.650980 6.267261 8.691244 7.496000 8.627378 37 H 6.514722 5.462676 7.588448 6.702679 7.674089 38 H 6.891052 5.291629 7.754823 6.369210 7.531046 39 H 8.694441 6.920971 9.574784 7.990984 9.265930 40 H 11.121560 10.208024 12.351331 11.532256 12.544074 41 H 11.112943 9.385142 12.036475 10.454513 11.740948 42 H 9.187480 8.623287 10.347451 9.848571 10.652786 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823155 8.485943 10.599477 9.368257 10.394118 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358966 3.320349 0.000000 34 H 9.900630 2.562847 1.772888 0.000000 35 H 8.158436 3.051447 4.241236 4.684683 0.000000 36 H 9.896334 2.503581 4.718172 4.514447 1.770872 37 H 8.971570 2.478920 4.893476 4.822194 1.768347 38 H 8.703074 4.021760 2.542106 3.481320 3.451791 39 H 10.411932 4.275017 4.487696 4.651914 3.447651 40 H 13.897060 4.515764 6.118435 4.701824 6.460994 41 H 12.878491 5.762693 6.552191 6.205032 5.489076 42 H 11.953123 4.685810 3.631676 2.541024 6.706771 43 H 6.615914 5.155743 4.595138 5.162654 5.902281 44 H 11.418319 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835340 5.862783 6.895519 6.658331 46 H 4.585395 5.543558 4.556115 5.982367 3.686124 47 H 2.667186 8.938091 7.672390 8.974662 8.124953 48 H 2.667297 8.013397 6.747071 8.315342 5.951559 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055463 4.604983 2.384969 0.000000 40 H 4.984564 6.186021 5.968013 4.938624 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207916 6.989132 4.556785 5.337878 4.230132 43 H 6.830527 5.666498 6.564178 8.234037 9.338806 44 H 7.101546 8.264565 3.739656 4.574151 6.584473 45 H 7.986002 6.764706 7.383903 9.193935 11.159244 46 H 5.410225 4.809949 4.430613 5.916704 9.453759 47 H 9.686113 8.518109 8.764760 10.624361 13.251029 48 H 7.716454 7.080919 6.490691 7.973175 11.870881 41 42 43 44 45 41 H 0.000000 42 H 6.128127 0.000000 43 H 10.392405 7.465845 0.000000 44 H 5.474065 4.155701 9.290448 0.000000 45 H 11.551904 9.162460 2.247661 10.213642 0.000000 46 H 8.373058 8.100943 4.775006 7.773855 4.281633 47 H 13.082134 11.137054 4.691920 11.499558 2.448972 48 H 10.396493 10.303245 6.323594 9.415059 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7648278530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250083686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1610 985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003208 -0.000002136 2 9 0.000000359 -0.000003464 -0.000000885 3 9 0.000000174 -0.000000146 -0.000000587 4 8 -0.000000223 0.000001392 0.000000660 5 7 -0.000000374 -0.000001684 0.000002953 6 7 0.000000359 0.000000200 -0.000001354 7 7 -0.000001273 -0.000000544 0.000003587 8 7 -0.000001372 -0.000002583 0.000004730 9 7 -0.000000435 0.000005115 0.000000487 10 6 0.000000131 -0.000000377 -0.000000073 11 6 0.000000425 -0.000000447 -0.000001838 12 6 -0.000000187 -0.000001861 0.000001353 13 6 0.000000026 -0.000000239 -0.000000210 14 6 0.000000702 0.000000942 -0.000003200 15 6 0.000000530 -0.000001200 -0.000001724 16 6 0.000000184 -0.000001900 -0.000000433 17 6 -0.000000108 0.000001348 0.000000094 18 6 0.000000281 -0.000000514 -0.000001417 19 6 0.000000326 -0.000001836 -0.000000741 20 6 -0.000000139 0.000001403 -0.000000019 21 6 -0.000000607 -0.000002876 0.000003938 22 6 0.000000622 -0.000002619 -0.000001654 23 6 0.000000117 -0.000000137 -0.000000610 24 6 0.000000225 0.000000621 -0.000000940 25 6 -0.000000723 -0.000000166 0.000005713 26 6 0.000000206 -0.000000119 -0.000001026 27 6 -0.000000023 0.000002450 -0.000000529 28 6 0.000000037 0.000001062 -0.000000584 29 6 -0.000000213 0.000003576 -0.000000127 30 6 -0.000000130 0.000002951 -0.000000234 31 6 -0.000000239 0.000004079 0.000000202 32 1 0.000000668 -0.000001887 -0.000002412 33 1 -0.000000315 -0.000001630 0.000001685 34 1 0.000000010 -0.000003304 0.000000796 35 1 0.000000486 0.000002238 -0.000002632 36 1 0.000000686 0.000001329 -0.000003254 37 1 0.000001001 0.000000738 -0.000004510 38 1 -0.000000531 0.000001434 0.000001934 39 1 -0.000000258 0.000002591 0.000000447 40 1 0.000000420 -0.000003102 -0.000001083 41 1 -0.000000188 0.000002706 0.000000195 42 1 -0.000000495 -0.000004361 0.000003154 43 1 0.000000611 -0.000003382 -0.000001673 44 1 -0.000001489 0.000000344 0.000006285 45 1 0.000000402 -0.000001505 -0.000001341 46 1 -0.000000049 0.000002966 -0.000000493 47 1 0.000000147 0.000000542 -0.000000654 48 1 -0.000000335 0.000005065 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001870 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 0.000000051 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -2.46D-11 DEPred=-1.99D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.36364763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.108098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744617 -1.568462 2.601285 2 9 0 -3.556832 -0.948637 1.732520 3 9 0 -6.924175 -0.956222 -1.508429 4 8 0 -0.782465 0.317869 -1.213067 5 7 0 -2.185511 1.986124 0.811778 6 7 0 1.563811 -1.043263 0.235920 7 7 0 -1.977170 2.728111 -0.296791 8 7 0 -3.799977 3.456470 0.806349 9 7 0 8.661258 0.770472 -1.745172 10 6 0 -1.503147 -0.183677 -0.114884 11 6 0 -0.863790 -1.545509 0.272723 12 6 0 -1.377435 0.813509 1.056464 13 6 0 -2.968400 -0.395092 -0.486711 14 6 0 -0.773885 -2.473135 -0.935652 15 6 0 0.492089 -1.363918 0.888192 16 6 0 -3.929419 -0.769890 0.444907 17 6 0 -3.407408 -0.218011 -1.795943 18 6 0 2.656643 -0.934459 1.064367 19 6 0 -5.260753 -0.965000 0.137148 20 6 0 -4.734540 -0.403537 -2.158101 21 6 0 -3.281049 2.423669 1.445427 22 6 0 2.397077 -1.182600 2.384945 23 6 0 -5.637967 -0.774175 -1.179995 24 6 0 3.953440 -0.572927 0.482730 25 6 0 -2.970375 3.596940 -0.251935 26 6 0 5.120790 -0.537337 1.252855 27 6 0 4.031249 -0.254704 -0.876988 28 6 0 6.331893 -0.191483 0.686093 29 6 0 5.237750 0.091809 -1.455194 30 6 0 6.396816 0.125698 -0.674837 31 6 0 7.646050 0.481592 -1.265303 32 1 0 -1.518437 -1.986334 1.025266 33 1 0 -0.334410 1.113617 1.139823 34 1 0 -1.701163 0.378208 1.996732 35 1 0 -0.098826 -2.050043 -1.675100 36 1 0 -1.754765 -2.608254 -1.388298 37 1 0 -0.394646 -3.447279 -0.632374 38 1 0 -1.022498 1.255021 -1.303299 39 1 0 -2.679158 0.066387 -2.540515 40 1 0 -5.972092 -1.251209 0.896130 41 1 0 -5.068077 -0.265290 -3.175525 42 1 0 -3.649169 1.970912 2.350798 43 1 0 3.071648 -1.160843 3.223300 44 1 0 -3.091765 4.355840 -1.006474 45 1 0 5.088247 -0.786814 2.303851 46 1 0 3.129416 -0.282609 -1.469893 47 1 0 7.228745 -0.167705 1.287764 48 1 0 5.289364 0.336987 -2.506106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431863 0.000000 3 F 8.722096 4.673629 0.000000 4 O 4.521007 4.240004 6.279423 0.000000 5 N 4.941971 3.367656 6.041167 2.975166 0.000000 6 N 2.557707 5.335705 8.665808 3.075265 4.854505 7 N 5.853847 4.486860 6.286115 2.841857 1.350139 8 N 7.008929 4.507979 5.881383 4.799399 2.183677 9 N 9.329282 12.819181 15.682578 9.469525 11.210184 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544484 2.883050 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145845 6.360437 2.804771 4.993115 15 C 1.743645 4.156815 7.804549 2.977949 4.289308 16 C 5.209060 1.352301 3.580336 3.719599 3.281985 17 C 6.196665 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249313 9.920274 4.310742 5.660395 19 C 6.519250 2.334272 2.339866 4.850144 4.315249 20 C 7.350509 4.101348 2.349901 4.127035 4.585652 21 C 5.786114 3.395721 5.781116 4.212470 1.339089 22 C 1.710648 5.994117 10.104225 5.030565 5.789283 23 C 7.460989 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622816 11.064997 5.108625 6.659110 25 C 6.973049 4.994423 6.159757 4.057466 2.083800 26 C 4.693865 8.700596 12.364519 6.454500 7.742380 27 C 4.962489 8.054195 10.996007 4.859283 6.820656 28 C 6.064790 9.972721 13.458235 7.381079 8.792266 29 C 6.276923 9.412158 12.207113 6.029321 7.989518 30 C 6.749112 10.296829 13.390826 7.201993 8.906602 31 C 8.172087 11.684908 14.643015 8.430267 10.160585 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239401 3.871458 7.397464 2.523898 2.072549 34 H 3.183842 2.296483 6.430141 3.339229 2.055263 35 H 4.385292 4.978230 6.914449 2.507558 5.179717 36 H 4.821292 3.967528 5.428300 3.088409 5.112161 37 H 3.909531 4.672833 7.043266 3.829354 5.900394 38 H 5.132303 4.527157 6.305669 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328692 3.894476 40 H 6.937030 2.573825 2.602957 5.817469 4.982533 41 H 8.298024 5.180707 2.588764 4.749504 5.410789 42 H 5.647590 2.985726 5.847000 4.863299 2.123937 43 H 2.442975 6.797368 11.061086 6.059879 6.584571 44 H 7.926608 5.987976 6.569424 4.656260 3.121360 45 H 4.423410 8.665449 12.603986 6.932120 7.926098 46 H 4.890315 7.443450 10.076206 3.966024 6.213020 47 H 6.762498 10.822955 14.448031 8.406511 9.669218 48 H 7.097246 9.893127 12.322267 6.208012 8.342767 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024472 2.251677 0.000000 9 N 7.588684 10.913584 13.000278 0.000000 10 C 3.204400 2.955724 4.401678 10.338442 0.000000 11 C 2.479284 4.452841 5.824581 10.008107 1.553577 12 C 3.573769 2.420059 3.593955 10.422398 1.543450 13 C 4.635003 3.282225 4.147054 11.755476 1.526407 14 C 2.980258 5.376710 6.881281 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844521 2.525885 16 C 5.503997 4.073992 4.243762 12.872231 2.558087 17 C 5.433464 3.601760 4.519717 12.109186 2.540345 18 C 1.375662 6.061304 7.812476 6.845122 4.388412 19 C 6.825727 4.960776 4.704370 14.155473 3.846244 20 C 6.768295 4.568893 4.955908 13.453484 3.829488 21 C 6.079078 2.197296 1.320752 12.471235 3.520478 22 C 2.309125 6.451312 7.900407 7.753213 4.739066 23 C 7.344578 5.142712 5.022163 14.393512 4.310439 24 C 2.447951 6.832031 8.743927 5.378830 5.503000 25 C 6.506022 1.320352 1.352012 12.062900 4.057661 26 C 3.733928 7.965274 9.784168 4.820108 6.772911 27 C 2.819334 6.733121 8.828054 4.820966 5.587073 28 C 4.864442 8.861750 10.769253 3.501764 7.875879 29 C 4.200724 7.768337 9.905353 3.502154 6.878373 30 C 5.055086 8.777193 10.828783 2.586319 7.925824 31 C 6.447673 9.929312 12.006381 1.159471 9.245207 32 H 3.318539 4.917750 5.905714 10.904196 2.133013 33 H 3.012045 2.714612 4.196466 9.453200 2.150165 34 H 3.972542 3.295220 3.911231 11.024313 2.194048 35 H 2.725796 5.315889 7.083629 9.203222 2.808863 36 H 4.012508 5.451389 6.766110 10.956126 2.750175 37 H 3.220059 6.383765 7.831217 10.051723 3.485350 38 H 3.786859 2.023475 4.124485 9.705935 1.926969 39 H 5.190636 3.551318 4.893914 11.390055 2.707253 40 H 7.567624 5.763458 5.185401 15.006619 4.704598 41 H 7.498342 5.176994 5.595972 13.842448 4.699245 42 H 6.382250 3.221592 2.148243 13.029376 3.915004 43 H 3.348409 7.280493 8.624411 7.723952 5.746919 44 H 7.236591 2.096538 2.144005 12.309919 4.891407 45 H 4.094356 8.308921 9.962354 5.620154 7.047022 46 H 2.437112 6.042998 8.196247 5.637911 4.827678 47 H 5.827904 9.779849 11.618912 3.482954 8.843846 48 H 4.827374 7.962479 10.164627 3.483763 7.219919 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874826 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842445 4.483203 17 C 3.537178 3.649801 1.392184 3.572273 4.870705 18 C 3.659718 4.396504 5.859853 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853592 5.815359 20 C 4.711233 4.804662 2.431639 4.632970 6.125348 21 C 4.792989 2.523421 3.431664 5.994506 5.375212 22 C 3.902107 4.471718 6.136361 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158048 6.496367 24 C 4.918915 5.538015 6.991660 5.288687 3.573656 25 C 5.581912 3.463648 3.998930 6.491368 6.156189 26 C 6.147542 6.640052 8.275344 6.579063 4.716045 27 C 5.191283 5.842361 7.011926 5.292844 4.107538 28 C 7.333629 7.783375 9.376160 7.637282 5.959761 29 C 6.549450 7.112661 8.277435 6.556570 5.489252 30 C 7.510473 7.994340 9.381572 7.631574 6.287115 31 C 8.882119 9.323307 10.679014 8.929412 7.695622 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519316 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727419 38 H 3.217453 2.426807 2.678848 3.754481 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884528 40 H 5.154609 5.039805 3.415750 5.645342 6.465168 41 H 5.586179 5.717899 3.413973 5.322752 6.973968 42 H 4.943879 2.859311 3.756710 6.230375 5.514556 43 H 4.933715 5.328001 7.129708 5.814389 3.485412 44 H 6.436314 4.443282 4.780871 7.211969 7.010663 45 H 6.334654 6.776581 8.535235 6.906710 4.843738 46 H 4.536223 5.281634 6.177593 4.507724 3.699363 47 H 8.271504 8.665023 10.352885 8.619784 6.853694 48 H 7.009064 7.573981 8.532559 6.864845 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617177 6.742952 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408848 4.183410 6.832161 4.136895 4.805324 22 C 6.630131 7.218194 1.368531 7.983878 8.491536 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885411 7.713651 1.466523 9.229004 9.082053 25 C 4.524883 4.138697 7.343675 5.119426 4.769650 26 C 9.089178 9.062412 2.503048 10.450078 10.429768 27 C 8.086103 7.495295 2.473958 9.374129 8.860162 28 C 10.280430 10.050631 3.768628 11.631385 11.428051 29 C 9.401590 8.657416 3.750136 10.671034 10.009296 30 C 10.425308 9.874099 4.258833 11.736604 11.242209 31 C 11.767859 11.088280 5.685661 13.063119 12.444258 32 H 2.762134 3.828107 4.305725 3.979549 4.793995 33 H 4.117597 4.453681 3.625839 5.440117 5.704315 34 H 2.948121 4.201326 4.645737 4.234731 5.203378 35 H 4.561432 3.783869 4.042502 5.577369 4.943088 36 H 3.386642 2.934394 5.317676 4.161637 3.785820 37 H 4.563285 4.567144 4.301577 5.516600 5.516058 38 H 3.950529 2.846106 4.892417 4.996618 4.154607 39 H 3.342941 1.079637 6.516720 3.859828 2.142817 40 H 2.146574 3.859062 8.636186 1.078875 3.402706 41 H 3.828667 2.159468 8.837181 3.391242 1.079588 42 H 3.350068 4.695242 7.061116 4.014602 5.210202 43 H 7.542364 8.249843 2.210084 8.887722 9.511549 44 H 5.392707 4.652205 8.082069 5.858646 5.164942 45 H 9.207294 9.450291 2.733279 10.574883 10.795511 46 H 7.330147 6.545269 2.659115 8.569899 7.894939 47 H 11.206144 11.074274 4.641329 12.567703 12.451899 48 H 9.742670 8.743351 4.614766 10.953854 10.057243 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761733 8.799860 0.000000 24 C 7.889500 2.532270 9.736542 0.000000 25 C 2.086654 7.655501 5.204228 8.115833 0.000000 26 C 8.910418 3.019371 11.032937 1.398951 9.209972 27 C 8.126315 3.764534 9.687899 1.398626 8.015522 28 C 9.991209 4.398998 12.128452 2.417414 10.087826 29 C 9.296295 4.943704 10.913609 2.418031 9.005947 30 C 10.170411 5.203059 12.078947 2.792512 9.998631 31 C 11.424588 6.606479 13.343513 4.219360 11.110391 32 H 4.767752 4.222081 4.827321 5.677456 5.908664 33 H 3.239184 3.779413 6.088763 4.654230 3.879716 34 H 2.642705 4.402545 5.188256 5.930548 4.126456 35 H 6.314929 4.844167 5.705703 4.822755 6.493043 36 H 5.973256 5.788579 4.299592 6.342469 6.424442 37 H 6.864155 4.693262 5.910820 5.330217 7.510003 38 H 3.744634 5.589154 5.043351 5.593859 3.222448 39 H 4.669773 7.182499 3.363347 7.317110 4.217488 40 H 4.587828 8.500839 2.156269 9.957266 5.816607 41 H 5.637124 9.353546 2.136792 9.739879 5.278689 42 H 1.077124 6.819304 4.894621 8.231675 3.143079 43 H 7.507751 1.076271 9.767083 2.938355 8.439183 44 H 3.127449 8.503143 5.729774 8.726133 1.077030 45 H 9.004955 2.721326 11.277810 2.156389 9.523168 46 H 7.544342 4.025678 8.785936 2.139168 7.330877 47 H 10.825704 5.057552 13.115255 3.397044 10.980222 48 H 9.665445 5.881908 11.063444 3.397907 9.161433 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060037 7.491156 8.366735 33 H 5.700669 4.999881 6.807991 6.231145 7.041191 34 H 6.923194 6.443554 8.159185 7.755406 8.531020 35 H 6.172973 4.573592 7.098142 5.754558 6.922987 36 H 7.650990 6.267263 8.691255 7.496004 8.627386 37 H 6.514743 5.462684 7.588470 6.702690 7.674107 38 H 6.891042 5.291632 7.754813 6.369210 7.531040 39 H 8.694443 6.920982 9.574787 7.990995 9.265937 40 H 11.121550 10.208026 12.351322 11.532257 12.544070 41 H 11.112946 9.385154 12.036480 10.454526 11.740957 42 H 9.187436 8.623270 10.347405 9.848549 10.652751 43 H 2.910395 4.307469 4.243380 5.305605 5.282746 44 H 9.823126 8.485942 10.599446 9.368251 10.394097 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358937 3.320352 0.000000 34 H 9.900603 2.562848 1.772888 0.000000 35 H 8.158445 3.051447 4.241230 4.684681 0.000000 36 H 9.896343 2.503583 4.718170 4.514449 1.770872 37 H 8.971589 2.478919 4.893474 4.822192 1.768347 38 H 8.703066 4.021760 2.542107 3.481320 3.451791 39 H 10.411940 4.275012 4.487697 4.651915 3.447657 40 H 13.897056 4.515764 6.118435 4.701825 6.461006 41 H 12.878502 5.762688 6.552192 6.205034 5.489086 42 H 11.953085 4.685813 3.631672 2.541023 6.706778 43 H 6.615913 5.155742 4.595136 5.162642 5.902280 44 H 11.418295 6.842989 4.766719 5.174416 7.102119 45 H 4.570565 6.835342 5.862747 6.895483 6.658342 46 H 4.585395 5.543558 4.556111 5.982362 3.686120 47 H 2.667186 8.938093 7.672352 8.974626 8.124965 48 H 2.667297 8.013398 6.747057 8.315330 5.951561 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932980 4.791239 0.000000 39 H 3.055456 4.604981 2.384969 0.000000 40 H 4.984579 6.186029 5.968011 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207927 6.989137 4.556789 5.337890 4.230141 43 H 6.830527 5.666499 6.564186 8.234041 9.338796 44 H 7.101547 8.264568 3.739659 4.574159 6.584466 45 H 7.986014 6.764732 7.383890 9.193933 11.159230 46 H 5.410222 4.809946 4.430626 5.916719 9.453766 47 H 9.686126 8.518135 8.764746 10.624362 13.251017 48 H 7.716455 7.080925 6.490696 7.973189 11.870887 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392406 7.465825 0.000000 44 H 5.474070 4.155702 9.290449 0.000000 45 H 11.551903 9.162407 2.247656 10.213606 0.000000 46 H 8.373074 8.100941 4.775008 7.773870 4.281633 47 H 13.082137 11.136999 4.691917 11.499518 2.448972 48 H 10.396510 10.303232 6.323595 9.415062 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652307100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254112273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 -0.000003399 -0.000002013 2 9 0.000000433 -0.000003472 -0.000000882 3 9 0.000000137 -0.000000141 -0.000000624 4 8 -0.000000237 0.000001372 0.000000625 5 7 -0.000000767 -0.000001935 0.000002969 6 7 0.000000334 0.000000150 -0.000001449 7 7 -0.000000457 0.000000266 0.000004548 8 7 -0.000000613 -0.000001812 0.000005582 9 7 -0.000000463 0.000005060 0.000000517 10 6 -0.000000018 -0.000000269 0.000000017 11 6 0.000000487 -0.000000729 -0.000001929 12 6 -0.000000219 -0.000001852 0.000001326 13 6 0.000000061 -0.000000320 -0.000000147 14 6 0.000000655 0.000001047 -0.000003148 15 6 0.000000420 -0.000000914 -0.000001717 16 6 0.000000285 -0.000001824 -0.000000665 17 6 -0.000000087 0.000001368 0.000000135 18 6 0.000000379 -0.000000720 -0.000001313 19 6 0.000000286 -0.000001854 -0.000000761 20 6 -0.000000057 0.000001439 -0.000000051 21 6 -0.000000822 -0.000003219 0.000003406 22 6 0.000000467 -0.000002336 -0.000001667 23 6 0.000000124 -0.000000213 -0.000000412 24 6 0.000000184 0.000000547 -0.000000949 25 6 -0.000001826 -0.000001230 0.000004601 26 6 0.000000207 -0.000000085 -0.000000996 27 6 -0.000000041 0.000002459 -0.000000497 28 6 0.000000084 0.000001006 -0.000000512 29 6 -0.000000276 0.000003651 -0.000000236 30 6 -0.000000214 0.000002893 -0.000000153 31 6 -0.000000037 0.000004198 0.000000063 32 1 0.000000680 -0.000001870 -0.000002446 33 1 -0.000000269 -0.000001681 0.000001673 34 1 -0.000000008 -0.000003214 0.000000786 35 1 0.000000483 0.000002236 -0.000002641 36 1 0.000000679 0.000001321 -0.000003267 37 1 0.000001009 0.000000726 -0.000004502 38 1 -0.000000533 0.000001414 0.000001917 39 1 -0.000000254 0.000002608 0.000000433 40 1 0.000000438 -0.000003105 -0.000001093 41 1 -0.000000201 0.000002706 0.000000166 42 1 -0.000000454 -0.000004333 0.000003051 43 1 0.000000569 -0.000003405 -0.000001689 44 1 -0.000001468 0.000000428 0.000006297 45 1 0.000000411 -0.000001545 -0.000001344 46 1 -0.000000051 0.000003003 -0.000000495 47 1 0.000000143 0.000000501 -0.000000675 48 1 -0.000000322 0.000005079 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006297 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000071 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.55D-11 DEPred=-1.11D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.40110411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93584 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 0.00000 0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00001 0.00001 -3.13291 D105 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00001 -0.00001 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.349687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568417 2.601307 2 9 0 -3.556843 -0.948648 1.732515 3 9 0 -6.924156 -0.956256 -1.508466 4 8 0 -0.782459 0.317887 -1.213043 5 7 0 -2.185538 1.986132 0.811786 6 7 0 1.563816 -1.043252 0.235933 7 7 0 -1.977180 2.728128 -0.296774 8 7 0 -3.800019 3.456461 0.806329 9 7 0 8.661265 0.770420 -1.745207 10 6 0 -1.503148 -0.183665 -0.114868 11 6 0 -0.863785 -1.545492 0.272745 12 6 0 -1.377457 0.813522 1.056482 13 6 0 -2.968396 -0.395090 -0.486708 14 6 0 -0.773876 -2.473122 -0.935628 15 6 0 0.492094 -1.363892 0.888211 16 6 0 -3.929420 -0.769902 0.444899 17 6 0 -3.407394 -0.218008 -1.795945 18 6 0 2.656651 -0.934442 1.064375 19 6 0 -5.260749 -0.965024 0.137127 20 6 0 -4.734521 -0.403545 -2.158115 21 6 0 -3.281095 2.423662 1.445413 22 6 0 2.397087 -1.182562 2.384958 23 6 0 -5.637952 -0.774197 -1.180019 24 6 0 3.953448 -0.572926 0.482729 25 6 0 -2.970401 3.596938 -0.251942 26 6 0 5.120812 -0.537395 1.252836 27 6 0 4.031242 -0.254658 -0.876980 28 6 0 6.331914 -0.191554 0.686065 29 6 0 5.237742 0.091842 -1.455194 30 6 0 6.396823 0.125673 -0.674856 31 6 0 7.646057 0.481552 -1.265331 32 1 0 -1.518429 -1.986317 1.025289 33 1 0 -0.334434 1.113638 1.139853 34 1 0 -1.701192 0.378220 1.996746 35 1 0 -0.098823 -2.050027 -1.675079 36 1 0 -1.754756 -2.608251 -1.388270 37 1 0 -0.394626 -3.447261 -0.632348 38 1 0 -1.022496 1.255039 -1.303276 39 1 0 -2.679140 0.066400 -2.540508 40 1 0 -5.972091 -1.251243 0.896102 41 1 0 -5.068049 -0.265298 -3.175541 42 1 0 -3.649228 1.970898 2.350775 43 1 0 3.071659 -1.160793 3.223311 44 1 0 -3.091784 4.355840 -1.006480 45 1 0 5.088280 -0.786913 2.303822 46 1 0 3.129398 -0.282518 -1.469870 47 1 0 7.228778 -0.167824 1.287720 48 1 0 5.289345 0.337056 -2.506098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431879 0.000000 3 F 8.722109 4.673629 0.000000 4 O 4.520995 4.240003 6.279423 0.000000 5 N 4.941970 3.367663 6.041168 2.975164 0.000000 6 N 2.557707 5.335715 8.665804 3.075262 4.854526 7 N 5.853836 4.486873 6.286131 2.841859 1.350139 8 N 7.008933 4.507986 5.881376 4.799393 2.183677 9 N 9.329282 12.819201 15.682564 9.469526 11.210232 10 C 3.787827 2.866301 5.650339 1.406036 2.456087 11 C 2.830144 3.120851 6.344131 2.384609 3.809195 12 C 3.544482 2.883052 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954017 4.145831 6.360422 2.804776 4.993115 15 C 1.743646 4.156822 7.804549 2.977942 4.289315 16 C 5.209072 1.352301 3.580335 3.719599 3.281989 17 C 6.196668 3.606410 3.604895 2.741758 3.626489 18 C 2.533757 6.249330 9.920275 4.310736 5.660420 19 C 6.519264 2.334272 2.339866 4.850144 4.315254 20 C 7.350515 4.101348 2.349901 4.127035 4.585650 21 C 5.786122 3.395723 5.781101 4.212464 1.339089 22 C 1.710648 5.994137 10.104233 5.030554 5.789296 23 C 7.460999 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622835 11.064993 5.108621 6.659145 25 C 6.973045 4.994431 6.159757 4.057460 2.083801 26 C 4.693866 8.700627 12.364525 6.454508 7.742445 27 C 4.962487 8.054199 10.995988 4.859266 6.820661 28 C 6.064791 9.972751 13.458236 7.381087 8.792333 29 C 6.276922 9.412164 12.207092 6.029308 7.989532 30 C 6.749112 10.296847 13.390816 7.201992 8.906645 31 C 8.172087 11.684927 14.643002 8.430267 10.160631 32 H 2.789246 2.394171 6.058285 3.295625 4.033729 33 H 3.239388 3.871458 7.397465 2.523899 2.072549 34 H 3.183852 2.296484 6.430139 3.339230 2.055263 35 H 4.385297 4.978216 6.914424 2.507559 5.179716 36 H 4.821295 3.967505 5.428280 3.088422 5.112160 37 H 3.909536 4.672821 7.043255 3.829356 5.900394 38 H 5.132288 4.527159 6.305673 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328692 3.894469 40 H 6.937047 2.573825 2.602958 5.817469 4.982539 41 H 8.298029 5.180707 2.588763 4.749504 5.410785 42 H 5.647608 2.985721 5.846975 4.863291 2.123937 43 H 2.442975 6.797391 11.061097 6.059865 6.584582 44 H 7.926600 5.987986 6.569432 4.656255 3.121361 45 H 4.423412 8.665489 12.604000 6.932135 7.926183 46 H 4.890312 7.443441 10.076177 3.965989 6.212992 47 H 6.762499 10.822992 14.448039 8.406525 9.669301 48 H 7.097244 9.893124 12.322237 6.207992 8.342762 6 7 8 9 10 6 N 0.000000 7 N 5.200551 0.000000 8 N 7.024492 2.251677 0.000000 9 N 7.588683 10.913620 13.000337 0.000000 10 C 3.204406 2.955729 4.401674 10.338452 0.000000 11 C 2.479283 4.452844 5.824579 10.008104 1.553577 12 C 3.573792 2.420059 3.593955 10.422440 1.543450 13 C 4.635004 3.282236 4.147047 11.755477 1.526406 14 C 2.980249 5.376716 6.881273 10.009888 2.539114 15 C 1.294938 4.924036 6.454824 8.844520 2.525885 16 C 5.504001 4.074006 4.243763 12.872238 2.558086 17 C 5.433459 3.601769 4.519702 12.109174 2.540345 18 C 1.375662 6.061315 7.812503 6.845122 4.388418 19 C 6.825729 4.960793 4.704370 14.155473 3.846243 20 C 6.768288 4.568905 4.955893 13.453467 3.829487 21 C 6.079103 2.197296 1.320752 12.471296 3.520472 22 C 2.309125 6.451309 7.900426 7.753214 4.739067 23 C 7.344574 5.142728 5.022156 14.393502 4.310438 24 C 2.447950 6.832052 8.743965 5.378830 5.503008 25 C 6.506036 1.320352 1.352013 12.062948 4.057657 26 C 3.733926 7.965326 9.784246 4.820108 6.772930 27 C 2.819334 6.733111 8.828056 4.820967 5.587068 28 C 4.864439 8.861804 10.769334 3.501764 7.875898 29 C 4.200724 7.768335 9.905365 3.502154 6.878371 30 C 5.055084 8.777223 10.828833 2.586320 7.925833 31 C 6.447672 9.929345 12.006436 1.159471 9.245217 32 H 3.318538 4.917753 5.905712 10.904193 2.133013 33 H 3.012075 2.714607 4.196467 9.453252 2.150165 34 H 3.972571 3.295220 3.911232 11.024362 2.194048 35 H 2.725790 5.315892 7.083618 9.203205 2.808860 36 H 4.012502 5.451401 6.766099 10.956109 2.750178 37 H 3.220042 6.383769 7.831212 10.051689 3.485350 38 H 3.786860 2.023476 4.124479 9.705946 1.926969 39 H 5.190628 3.551321 4.893895 11.390037 2.707253 40 H 7.567627 5.763476 5.185406 15.006624 4.704597 41 H 7.498333 5.177004 5.595953 13.842422 4.699245 42 H 6.382279 3.221592 2.148243 13.029446 3.914996 43 H 3.348409 7.280487 8.624430 7.723953 5.746919 44 H 7.236601 2.096538 2.144005 12.309960 4.891405 45 H 4.094353 8.308991 9.962458 5.620155 7.047049 46 H 2.437114 6.042953 8.196210 5.637912 4.827658 47 H 5.827901 9.779920 11.619016 3.482953 8.843871 48 H 4.827375 7.962457 10.164615 3.483763 7.219910 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890352 3.055431 0.000000 15 C 1.500062 2.874834 3.847593 2.481826 0.000000 16 C 3.166906 3.064928 1.389943 3.842430 4.483206 17 C 3.537179 3.649799 1.392184 3.572268 4.870703 18 C 3.659717 4.396529 5.859856 4.258646 2.213768 19 C 4.437187 4.369028 2.443129 4.853575 5.815362 20 C 4.711233 4.804660 2.431639 4.632961 6.125347 21 C 4.792986 2.523421 3.431652 5.994497 5.375221 22 C 3.902108 4.471731 6.136365 4.769365 2.429430 23 C 5.049563 5.067012 2.784050 5.158034 6.496367 24 C 4.918914 5.538048 6.991664 5.288674 3.573656 25 C 5.581910 3.463647 3.998927 6.491362 6.156189 26 C 6.147539 6.640107 8.275357 6.579039 4.716044 27 C 5.191282 5.842371 7.011916 5.292842 4.107537 28 C 7.333626 7.783430 9.376171 7.637257 5.959760 29 C 6.549448 7.112678 8.277425 6.556565 5.489251 30 C 7.510470 7.994378 9.381573 7.631557 6.287114 31 C 8.882116 9.323348 10.679015 8.929394 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167202 2.623857 34 H 2.715529 1.085537 2.893331 4.193910 3.012359 35 H 2.152612 4.158875 3.519302 1.086965 2.718533 36 H 2.163852 4.222286 2.680264 1.088701 3.432074 37 H 2.157783 4.687470 3.995153 1.088465 2.727416 38 H 3.217452 2.426806 2.678850 3.754485 3.735692 39 H 3.715925 3.897551 2.124791 3.557365 4.884524 40 H 5.154605 5.039806 3.415750 5.645322 6.465172 41 H 5.586180 5.717897 3.413973 5.322746 6.973965 42 H 4.943875 2.859311 3.756694 6.230362 5.514569 43 H 4.933716 5.328011 7.129713 5.814389 3.485412 44 H 6.436312 4.443281 4.780871 7.211965 7.010662 45 H 6.334650 6.776651 8.535257 6.906678 4.843736 46 H 4.536222 5.281618 6.177569 4.507738 3.699362 47 H 8.271501 8.665090 10.352903 8.619753 6.853692 48 H 7.009062 7.573984 8.532541 6.864847 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617187 6.742948 0.000000 19 C 1.380302 2.780238 7.971572 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408842 4.183392 6.832195 4.136887 4.805305 22 C 6.630144 7.218193 1.368531 7.983891 8.491537 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885420 7.713645 1.466523 9.229010 9.082046 25 C 4.524886 4.138686 7.343693 5.119431 4.769642 26 C 9.089198 9.062415 2.503048 10.450095 10.429769 27 C 8.086098 7.495275 2.473957 9.374120 8.860139 28 C 10.280449 10.050631 3.768628 11.631399 11.428048 29 C 9.401585 8.657395 3.750135 10.671025 10.009272 30 C 10.425315 9.874088 4.258832 11.736606 11.242194 31 C 11.767866 11.088269 5.685661 13.063120 12.444242 32 H 2.762136 3.828115 4.305725 3.979552 4.794003 33 H 4.117597 4.453681 3.625868 5.440117 5.704314 34 H 2.948120 4.201323 4.645772 4.234730 5.203375 35 H 4.561414 3.783853 4.042496 5.577347 4.943067 36 H 3.386620 2.934395 5.317670 4.161612 3.785814 37 H 4.563275 4.567144 4.301560 5.516588 5.516054 38 H 3.950532 2.846107 4.892415 4.996622 4.154609 39 H 3.342941 1.079637 6.516712 3.859828 2.142817 40 H 2.146574 3.859063 8.636196 1.078875 3.402707 41 H 3.828667 2.159468 8.837174 3.391242 1.079588 42 H 3.350053 4.695218 7.061157 4.014583 5.210175 43 H 7.542379 8.249843 2.210084 8.887738 9.511552 44 H 5.392714 4.652199 8.082081 5.858656 5.164939 45 H 9.207323 9.450302 2.733278 10.574909 10.795520 46 H 7.330129 6.545237 2.659115 8.569878 7.894906 47 H 11.206169 11.074279 4.641329 12.567724 12.451902 48 H 9.742657 8.743322 4.614765 10.953836 10.057209 21 22 23 24 25 21 C 0.000000 22 C 6.791859 0.000000 23 C 4.761719 8.799868 0.000000 24 C 7.889544 2.532270 9.736540 0.000000 25 C 2.086654 7.655508 5.204227 8.115861 0.000000 26 C 8.910498 3.019374 11.032944 1.398951 9.210038 27 C 8.126326 3.764532 9.687883 1.398626 8.015515 28 C 9.991292 4.399000 12.128456 2.417414 10.087894 29 C 9.296315 4.943702 10.913591 2.418031 9.005949 30 C 10.170466 5.203059 12.078939 2.792512 9.998671 31 C 11.424647 6.606479 13.343503 4.219359 11.110435 32 H 4.767747 4.222083 4.827327 5.677455 5.908662 33 H 3.239188 3.779421 6.088763 4.654271 3.879716 34 H 2.642706 4.402572 5.188254 5.930589 4.126456 35 H 6.314920 4.844168 5.705679 4.822745 6.493034 36 H 5.973241 5.788578 4.299574 6.342459 6.424438 37 H 6.864148 4.693256 5.910811 5.330193 7.509998 38 H 3.744628 5.589142 5.043355 5.593862 3.222442 39 H 4.669754 7.182493 3.363348 7.317098 4.217472 40 H 4.587824 8.500856 2.156269 9.957275 5.816615 41 H 5.637103 9.353544 2.136792 9.739866 5.278677 42 H 1.077124 6.819340 4.894596 8.231726 3.143079 43 H 7.507778 1.076271 9.767093 2.938355 8.439188 44 H 3.127448 8.503144 5.729780 8.726155 1.077030 45 H 9.005059 2.721331 11.277826 2.156389 9.523257 46 H 7.544316 4.025674 8.785908 2.139168 7.330831 47 H 10.825807 5.057555 13.115265 3.397043 10.980312 48 H 9.665443 5.881906 11.063417 3.397907 9.161411 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799314 6.116872 8.060034 7.491154 8.366732 33 H 5.700735 4.999897 6.808058 6.231170 7.041240 34 H 6.923257 6.443573 8.159248 7.755431 8.531065 35 H 6.172951 4.573593 7.098120 5.754553 6.922972 36 H 7.650968 6.267263 8.691233 7.496000 8.627371 37 H 6.514698 5.462679 7.588425 6.702679 7.674076 38 H 6.891063 5.291614 7.754834 6.369198 7.531047 39 H 8.694439 6.920956 9.574780 7.990968 9.265920 40 H 11.121571 10.208020 12.351340 11.532252 12.544076 41 H 11.112941 9.385127 12.036470 10.454496 11.740936 42 H 9.187524 8.623289 10.347495 9.848578 10.652813 43 H 2.910400 4.307466 4.243384 5.305603 5.282747 44 H 9.823186 8.485927 10.599509 9.368245 10.394130 45 H 1.080689 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358988 3.320345 0.000000 34 H 9.900651 2.562844 1.772888 0.000000 35 H 8.158428 3.051447 4.241241 4.684684 0.000000 36 H 9.896327 2.503581 4.718175 4.514445 1.770872 37 H 8.971557 2.478921 4.893477 4.822194 1.768347 38 H 8.703076 4.021760 2.542106 3.481319 3.451792 39 H 10.411922 4.275021 4.487696 4.651913 3.447646 40 H 13.897062 4.515764 6.118436 4.701824 6.460983 41 H 12.878477 5.762698 6.552191 6.205031 5.489067 42 H 11.953151 4.685805 3.631678 2.541025 6.706766 43 H 6.615914 5.155745 4.595139 5.162667 5.902281 44 H 11.418333 6.842989 4.766718 5.174416 7.102110 45 H 4.570566 6.835336 5.862827 6.895561 6.658314 46 H 4.585395 5.543559 4.556099 5.982357 3.686137 47 H 2.667186 8.938089 7.672430 8.974700 8.124938 48 H 2.667297 8.013398 6.747068 8.315341 5.951564 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932993 4.791241 0.000000 39 H 3.055470 4.604986 2.384969 0.000000 40 H 4.984550 6.186014 5.968015 4.938624 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207905 6.989128 4.556782 5.337868 4.230126 43 H 6.830527 5.666496 6.564171 8.234034 9.338817 44 H 7.101547 8.264565 3.739654 4.574146 6.584480 45 H 7.985985 6.764673 7.383922 9.193937 11.159260 46 H 5.410235 4.809967 4.430582 5.916681 9.453748 47 H 9.686098 8.518079 8.764777 10.624360 13.251042 48 H 7.716458 7.080927 6.490671 7.973154 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128115 0.000000 43 H 10.392405 7.465865 0.000000 44 H 5.474064 4.155701 9.290447 0.000000 45 H 11.551906 9.162520 2.247667 10.213690 0.000000 46 H 8.373037 8.100924 4.775003 7.773815 4.281633 47 H 13.082132 11.137111 4.691923 11.499604 2.448973 48 H 10.396470 10.303239 6.323592 9.415030 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7645605984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7247411118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3098 639. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000003129 -0.000002126 2 9 0.000000343 -0.000003466 -0.000000865 3 9 0.000000182 -0.000000145 -0.000000582 4 8 -0.000000246 0.000001392 0.000000654 5 7 -0.000000267 -0.000001650 0.000003034 6 7 0.000000368 0.000000223 -0.000001342 7 7 -0.000001566 -0.000000942 0.000003251 8 7 -0.000001676 -0.000002942 0.000004381 9 7 -0.000000413 0.000005123 0.000000479 10 6 0.000000159 -0.000000422 -0.000000055 11 6 0.000000393 -0.000000422 -0.000001826 12 6 -0.000000188 -0.000001841 0.000001381 13 6 0.000000007 -0.000000225 -0.000000208 14 6 0.000000702 0.000000932 -0.000003198 15 6 0.000000544 -0.000001287 -0.000001756 16 6 0.000000151 -0.000001896 -0.000000467 17 6 -0.000000105 0.000001340 0.000000104 18 6 0.000000242 -0.000000459 -0.000001391 19 6 0.000000343 -0.000001828 -0.000000742 20 6 -0.000000137 0.000001402 -0.000000010 21 6 -0.000000463 -0.000002690 0.000004056 22 6 0.000000657 -0.000002717 -0.000001654 23 6 0.000000103 -0.000000131 -0.000000593 24 6 0.000000203 0.000000637 -0.000000949 25 6 -0.000000355 0.000000337 0.000006208 26 6 0.000000246 -0.000000117 -0.000001034 27 6 -0.000000008 0.000002453 -0.000000551 28 6 0.000000077 0.000001093 -0.000000646 29 6 -0.000000164 0.000003572 -0.000000106 30 6 -0.000000111 0.000002954 -0.000000216 31 6 -0.000000348 0.000004053 0.000000247 32 1 0.000000676 -0.000001885 -0.000002418 33 1 -0.000000327 -0.000001615 0.000001687 34 1 0.000000029 -0.000003312 0.000000762 35 1 0.000000489 0.000002241 -0.000002633 36 1 0.000000687 0.000001331 -0.000003251 37 1 0.000001003 0.000000738 -0.000004511 38 1 -0.000000523 0.000001473 0.000001920 39 1 -0.000000250 0.000002584 0.000000445 40 1 0.000000423 -0.000003098 -0.000001085 41 1 -0.000000191 0.000002706 0.000000185 42 1 -0.000000490 -0.000004365 0.000003165 43 1 0.000000610 -0.000003387 -0.000001680 44 1 -0.000001497 0.000000323 0.000006263 45 1 0.000000398 -0.000001502 -0.000001327 46 1 -0.000000053 0.000002955 -0.000000496 47 1 0.000000123 0.000000554 -0.000000666 48 1 -0.000000335 0.000005057 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000091 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= 5.00D-12 DEPred=-3.35D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.34688374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.54550. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 -0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 -0.00000 0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 0.00000 -0.00000 0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93584 -0.00000 -0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 -0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 -0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 -0.00000 0.00000 -0.00000 2.61001 R44 2.04221 0.00000 -0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 -0.00000 0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 -0.00000 0.00000 -0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 -0.00000 0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 -0.00000 0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 -0.00000 0.00000 1.91262 A5 2.26863 -0.00000 -0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 -0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 -0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 -0.00000 0.00000 1.92327 A19 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 -0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 -0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 -0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 -0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 -0.00000 -0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 -0.00000 0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 0.00000 1.92189 A33 1.90182 0.00000 -0.00000 0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 -0.00000 0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 -0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 -0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 0.00000 2.07501 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 0.00000 2.11366 A50 2.12544 -0.00000 -0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 -0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 -0.00000 0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 0.00000 2.14123 A56 2.21572 0.00000 -0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 -0.00000 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2.10014 0.00000 -0.00000 0.00000 0.00000 2.10014 A77 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A79 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 -0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 -0.00000 0.00000 3.13732 D5 -2.88623 0.00000 -0.00000 0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 -0.00000 0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 -0.00000 0.00000 -0.00000 1.31352 D8 3.02645 0.00000 0.00001 0.00000 0.00001 3.02646 D9 0.01471 0.00000 0.00000 0.00000 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3.13859 0.00000 0.00000 -0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 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=-3.107519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568443 2.601296 2 9 0 -3.556837 -0.948639 1.732518 3 9 0 -6.924167 -0.956239 -1.508444 4 8 0 -0.782463 0.317876 -1.213057 5 7 0 -2.185523 1.986129 0.811779 6 7 0 1.563813 -1.043257 0.235927 7 7 0 -1.977174 2.728118 -0.296786 8 7 0 -3.799996 3.456466 0.806337 9 7 0 8.661261 0.770450 -1.745187 10 6 0 -1.503147 -0.183672 -0.114877 11 6 0 -0.863788 -1.545501 0.272734 12 6 0 -1.377444 0.813516 1.056471 13 6 0 -2.968398 -0.395091 -0.486709 14 6 0 -0.773881 -2.473130 -0.935640 15 6 0 0.492091 -1.363906 0.888201 16 6 0 -3.929420 -0.769895 0.444904 17 6 0 -3.407402 -0.218011 -1.795944 18 6 0 2.656647 -0.934451 1.064371 19 6 0 -5.260751 -0.965010 0.137139 20 6 0 -4.734532 -0.403542 -2.158107 21 6 0 -3.281069 2.423667 1.445418 22 6 0 2.397082 -1.182585 2.384951 23 6 0 -5.637960 -0.774185 -1.180005 24 6 0 3.953444 -0.572926 0.482730 25 6 0 -2.970386 3.596940 -0.251941 26 6 0 5.120801 -0.537369 1.252845 27 6 0 4.031244 -0.254676 -0.876982 28 6 0 6.331903 -0.191521 0.686079 29 6 0 5.237744 0.091832 -1.455192 30 6 0 6.396818 0.125688 -0.674845 31 6 0 7.646052 0.481576 -1.265315 32 1 0 -1.518434 -1.986325 1.025277 33 1 0 -0.334420 1.113627 1.139835 34 1 0 -1.701175 0.378215 1.996738 35 1 0 -0.098825 -2.050038 -1.675089 36 1 0 -1.754761 -2.608253 -1.388284 37 1 0 -0.394638 -3.447272 -0.632360 38 1 0 -1.022497 1.255028 -1.303290 39 1 0 -2.679150 0.066391 -2.540512 40 1 0 -5.972091 -1.251223 0.896119 41 1 0 -5.068065 -0.265297 -3.175532 42 1 0 -3.649195 1.970907 2.350785 43 1 0 3.071654 -1.160823 3.223306 44 1 0 -3.091772 4.355840 -1.006481 45 1 0 5.088264 -0.786871 2.303835 46 1 0 3.129405 -0.282556 -1.469879 47 1 0 7.228762 -0.167770 1.287742 48 1 0 5.289352 0.337032 -2.506099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431871 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521003 4.240004 6.279423 0.000000 5 N 4.941973 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665806 3.075263 4.854513 7 N 5.853844 4.486865 6.286122 2.841858 1.350139 8 N 7.008933 4.507981 5.881379 4.799396 2.183677 9 N 9.329282 12.819189 15.682571 9.469524 11.210203 10 C 3.787829 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544485 2.883051 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209066 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249320 9.920274 4.310740 5.660406 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585651 21 C 5.786120 3.395721 5.781109 4.212467 1.339089 22 C 1.710648 5.994126 10.104229 5.030562 5.789290 23 C 7.460994 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622824 11.064995 5.108623 6.659125 25 C 6.973050 4.994426 6.159758 4.057463 2.083800 26 C 4.693866 8.700611 12.364522 6.454505 7.742412 27 C 4.962488 8.054195 10.995997 4.859273 6.820653 28 C 6.064791 9.972735 13.458236 7.381084 8.792298 29 C 6.276922 9.412159 12.207103 6.029313 7.989519 30 C 6.749112 10.296836 13.390821 7.201992 8.906619 31 C 8.172087 11.684916 14.643009 8.430266 10.160604 32 H 2.789243 2.394174 6.058281 3.295624 4.033730 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183848 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507559 5.179716 36 H 4.821293 3.967519 5.428291 3.088414 5.112160 37 H 3.909531 4.672828 7.043261 3.829355 5.900394 38 H 5.132298 4.527158 6.305671 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937037 2.573825 2.602957 5.817469 4.982536 41 H 8.298027 5.180707 2.588764 4.749504 5.410787 42 H 5.647600 2.985722 5.846988 4.863295 2.123937 43 H 2.442975 6.797379 11.061091 6.059874 6.584578 44 H 7.926607 5.987980 6.569428 4.656258 3.121360 45 H 4.423411 8.665468 12.603993 6.932130 7.926142 46 H 4.890313 7.443443 10.076191 3.966003 6.212998 47 H 6.762499 10.822972 14.448035 8.406519 9.669259 48 H 7.097245 9.893123 12.322252 6.207999 8.342757 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588683 10.913598 13.000302 0.000000 10 C 3.204402 2.955726 4.401676 10.338445 0.000000 11 C 2.479284 4.452842 5.824579 10.008106 1.553577 12 C 3.573778 2.420059 3.593955 10.422415 1.543450 13 C 4.635003 3.282230 4.147049 11.755476 1.526407 14 C 2.980255 5.376712 6.881276 10.009899 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073998 4.243761 12.872233 2.558087 17 C 5.433461 3.601764 4.519710 12.109180 2.540344 18 C 1.375662 6.061309 7.812488 6.845122 4.388415 19 C 6.825728 4.960783 4.704369 14.155472 3.846244 20 C 6.768292 4.568898 4.955900 13.453476 3.829488 21 C 6.079088 2.197296 1.320752 12.471260 3.520475 22 C 2.309125 6.451313 7.900417 7.753214 4.739067 23 C 7.344576 5.142719 5.022159 14.393507 4.310439 24 C 2.447950 6.832040 8.743943 5.378830 5.503003 25 C 6.506027 1.320352 1.352012 12.062919 4.057659 26 C 3.733927 7.965301 9.784207 4.820109 6.772921 27 C 2.819334 6.733111 8.828049 4.820966 5.587068 28 C 4.864440 8.861777 10.769292 3.501764 7.875888 29 C 4.200724 7.768330 9.905353 3.502154 6.878369 30 C 5.055085 8.777205 10.828804 2.586319 7.925827 31 C 6.447673 9.929325 12.006404 1.159471 9.245211 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012057 2.714610 4.196467 9.453221 2.150165 34 H 3.972554 3.295220 3.911232 11.024333 2.194048 35 H 2.725794 5.315890 7.083624 9.203215 2.808862 36 H 4.012506 5.451394 6.766104 10.956118 2.750176 37 H 3.220052 6.383767 7.831214 10.051709 3.485350 38 H 3.786859 2.023476 4.124482 9.705939 1.926969 39 H 5.190632 3.551319 4.893905 11.390046 2.707253 40 H 7.567625 5.763466 5.185403 15.006620 4.704598 41 H 7.498338 5.176999 5.595963 13.842436 4.699245 42 H 6.382262 3.221592 2.148243 13.029405 3.915000 43 H 3.348409 7.280493 8.624423 7.723953 5.746920 44 H 7.236594 2.096538 2.144005 12.309935 4.891406 45 H 4.094354 8.308959 9.962408 5.620155 7.047036 46 H 2.437113 6.042967 8.196220 5.637911 4.827665 47 H 5.827902 9.779886 11.618964 3.482954 8.843859 48 H 4.827374 7.962459 10.164612 3.483763 7.219912 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483204 17 C 3.537178 3.649800 1.392184 3.572271 4.870704 18 C 3.659718 4.396515 5.859854 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431658 5.994502 5.375215 22 C 3.902108 4.471725 6.136364 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918915 5.538029 6.991662 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156189 26 C 6.147540 6.640078 8.275351 6.579051 4.716045 27 C 5.191282 5.842361 7.011920 5.292845 4.107537 28 C 7.333627 7.783401 9.376165 7.637270 5.959760 29 C 6.549449 7.112664 8.277428 6.556569 5.489251 30 C 7.510472 7.994356 9.381572 7.631566 6.287114 31 C 8.882118 9.323324 10.679014 8.929404 7.695622 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754483 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465170 41 H 5.586180 5.717898 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756702 6.230368 5.514561 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010663 45 H 6.334652 6.776617 8.535247 6.906693 4.843737 46 H 4.536223 5.281619 6.177579 4.507734 3.699362 47 H 8.271502 8.665056 10.352895 8.619768 6.853693 48 H 7.009063 7.573976 8.532548 6.864849 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742950 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408845 4.183402 6.832176 4.136891 4.805315 22 C 6.630137 7.218194 1.368531 7.983884 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885414 7.713648 1.466523 9.229006 9.082050 25 C 4.524885 4.138692 7.343683 5.119428 4.769647 26 C 9.089187 9.062414 2.503048 10.450086 10.429769 27 C 8.086099 7.495284 2.473957 9.374124 8.860150 28 C 10.280439 10.050632 3.768628 11.631391 11.428050 29 C 9.401586 8.657405 3.750136 10.671028 10.009284 30 C 10.425310 9.874094 4.258832 11.736604 11.242202 31 C 11.767862 11.088275 5.685661 13.063119 12.444251 32 H 2.762135 3.828110 4.305725 3.979550 4.793998 33 H 4.117597 4.453681 3.625852 5.440117 5.704315 34 H 2.948121 4.201325 4.645752 4.234731 5.203376 35 H 4.561424 3.783862 4.042499 5.577360 4.943079 36 H 3.386633 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301570 5.516595 5.516056 38 H 3.950531 2.846107 4.892417 4.996620 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350060 4.695230 7.061134 4.014592 5.210189 43 H 7.542371 8.249844 2.210084 8.887730 9.511551 44 H 5.392710 4.652202 8.082075 5.858650 5.164942 45 H 9.207308 9.450298 2.733279 10.574896 10.795517 46 H 7.330136 6.545252 2.659115 8.569888 7.894922 47 H 11.206157 11.074278 4.641329 12.567714 12.451902 48 H 9.742661 8.743336 4.614766 10.953844 10.057226 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761727 8.799864 0.000000 24 C 7.889519 2.532270 9.736541 0.000000 25 C 2.086654 7.655506 5.204228 8.115845 0.000000 26 C 8.910457 3.019373 11.032941 1.398951 9.210005 27 C 8.126315 3.764533 9.687891 1.398626 8.015512 28 C 9.991248 4.398999 12.128454 2.417414 10.087859 29 C 9.296299 4.943703 10.913600 2.418031 9.005942 30 C 10.170434 5.203059 12.078943 2.792512 9.998647 31 C 11.424613 6.606479 13.343508 4.219360 11.110408 32 H 4.767749 4.222082 4.827323 5.677455 5.908663 33 H 3.239186 3.779419 6.088763 4.654248 3.879716 34 H 2.642706 4.402558 5.188255 5.930565 4.126456 35 H 6.314925 4.844167 5.705693 4.822750 6.493040 36 H 5.973249 5.788578 4.299584 6.342464 6.424441 37 H 6.864151 4.693258 5.910816 5.330207 7.510001 38 H 3.744631 5.589151 5.043353 5.593860 3.222445 39 H 4.669764 7.182497 3.363347 7.317105 4.217481 40 H 4.587826 8.500847 2.156269 9.957270 5.816611 41 H 5.637114 9.353545 2.136792 9.739873 5.278684 42 H 1.077124 6.819322 4.894609 8.231697 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439188 44 H 3.127449 8.503146 5.729777 8.726142 1.077030 45 H 9.005008 2.721329 11.277818 2.156389 9.523215 46 H 7.544321 4.025676 8.785922 2.139168 7.330846 47 H 10.825754 5.057554 13.115260 3.397043 10.980268 48 H 9.665436 5.881907 11.063430 3.397907 9.161413 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700701 4.999883 6.808022 6.231151 7.041211 34 H 6.923224 6.443558 8.159214 7.755413 8.531039 35 H 6.172961 4.573594 7.098131 5.754557 6.922980 36 H 7.650979 6.267265 8.691244 7.496003 8.627380 37 H 6.514721 5.462686 7.588448 6.702688 7.674094 38 H 6.891054 5.291620 7.754824 6.369201 7.531042 39 H 8.694442 6.920969 9.574784 7.990981 9.265929 40 H 11.121560 10.208022 12.351331 11.532253 12.544072 41 H 11.112944 9.385141 12.036476 10.454511 11.740948 42 H 9.187478 8.623274 10.347447 9.848557 10.652777 43 H 2.910397 4.307467 4.243382 5.305604 5.282747 44 H 9.823157 8.485929 10.599477 9.368242 10.394110 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358958 3.320349 0.000000 34 H 9.900623 2.562846 1.772888 0.000000 35 H 8.158437 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514447 1.770872 37 H 8.971576 2.478920 4.893475 4.822193 1.768347 38 H 8.703069 4.021760 2.542106 3.481320 3.451792 39 H 10.411931 4.275016 4.487696 4.651914 3.447652 40 H 13.897058 4.515764 6.118435 4.701825 6.460997 41 H 12.878491 5.762692 6.552192 6.205032 5.489078 42 H 11.953113 4.685809 3.631675 2.541024 6.706772 43 H 6.615914 5.155743 4.595140 5.162655 5.902280 44 H 11.418310 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835339 5.862789 6.895522 6.658327 46 H 4.585395 5.543558 4.556096 5.982353 3.686132 47 H 2.667186 8.938091 7.672391 8.974662 8.124951 48 H 2.667297 8.013398 6.747054 8.315329 5.951565 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055462 4.604983 2.384969 0.000000 40 H 4.984567 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207917 6.989132 4.556785 5.337879 4.230133 43 H 6.830526 5.666496 6.564181 8.234039 9.338806 44 H 7.101547 8.264566 3.739657 4.574154 6.584472 45 H 7.985998 6.764701 7.383909 9.193937 11.159245 46 H 5.410231 4.809963 4.430599 5.916699 9.453756 47 H 9.686112 8.518107 8.764763 10.624363 13.251029 48 H 7.716459 7.080931 6.490678 7.973171 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128130 0.000000 43 H 10.392406 7.465845 0.000000 44 H 5.474068 4.155702 9.290451 0.000000 45 H 11.551905 9.162464 2.247662 10.213651 0.000000 46 H 8.373055 8.100925 4.775005 7.773834 4.281633 47 H 13.082136 11.137053 4.691920 11.499562 2.448972 48 H 10.396491 10.303227 6.323593 9.415037 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649461334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251266488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.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 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2591 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003303 -0.000002056 2 9 0.000000409 -0.000003471 -0.000000842 3 9 0.000000149 -0.000000138 -0.000000611 4 8 -0.000000227 0.000001378 0.000000628 5 7 -0.000000598 -0.000001821 0.000002988 6 7 0.000000332 0.000000163 -0.000001452 7 7 -0.000000847 -0.000000214 0.000004139 8 7 -0.000000980 -0.000002167 0.000005157 9 7 -0.000000403 0.000005099 0.000000483 10 6 0.000000019 -0.000000339 0.000000035 11 6 0.000000441 -0.000000603 -0.000001898 12 6 -0.000000242 -0.000001824 0.000001348 13 6 0.000000034 -0.000000296 -0.000000174 14 6 0.000000674 0.000001015 -0.000003162 15 6 0.000000427 -0.000001059 -0.000001731 16 6 0.000000240 -0.000001840 -0.000000672 17 6 -0.000000080 0.000001355 0.000000150 18 6 0.000000348 -0.000000635 -0.000001275 19 6 0.000000297 -0.000001842 -0.000000753 20 6 -0.000000071 0.000001429 -0.000000046 21 6 -0.000000626 -0.000003087 0.000003618 22 6 0.000000508 -0.000002471 -0.000001658 23 6 0.000000105 -0.000000189 -0.000000442 24 6 0.000000174 0.000000582 -0.000000971 25 6 -0.000001343 -0.000000660 0.000005151 26 6 0.000000296 -0.000000093 -0.000001006 27 6 -0.000000006 0.000002479 -0.000000562 28 6 0.000000107 0.000001073 -0.000000688 29 6 -0.000000140 0.000003626 -0.000000131 30 6 -0.000000109 0.000002931 -0.000000175 31 6 -0.000000365 0.000004083 0.000000227 32 1 0.000000695 -0.000001873 -0.000002442 33 1 -0.000000297 -0.000001660 0.000001676 34 1 0.000000020 -0.000003240 0.000000755 35 1 0.000000485 0.000002233 -0.000002640 36 1 0.000000685 0.000001323 -0.000003260 37 1 0.000001008 0.000000725 -0.000004508 38 1 -0.000000524 0.000001441 0.000001917 39 1 -0.000000258 0.000002592 0.000000434 40 1 0.000000434 -0.000003098 -0.000001092 41 1 -0.000000203 0.000002705 0.000000162 42 1 -0.000000470 -0.000004337 0.000003103 43 1 0.000000584 -0.000003398 -0.000001689 44 1 -0.000001478 0.000000392 0.000006281 45 1 0.000000394 -0.000001531 -0.000001320 46 1 -0.000000064 0.000002976 -0.000000499 47 1 0.000000098 0.000000522 -0.000000674 48 1 -0.000000342 0.000005063 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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= -6.37D-12 DEPred=-3.11D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.69880246D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.487046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568445 2.601298 2 9 0 -3.556838 -0.948636 1.732519 3 9 0 -6.924166 -0.956237 -1.508444 4 8 0 -0.782461 0.317871 -1.213057 5 7 0 -2.185520 1.986129 0.811776 6 7 0 1.563812 -1.043259 0.235929 7 7 0 -1.977170 2.728117 -0.296790 8 7 0 -3.799990 3.456469 0.806331 9 7 0 8.661255 0.770460 -1.745188 10 6 0 -1.503147 -0.183674 -0.114877 11 6 0 -0.863789 -1.545503 0.272737 12 6 0 -1.377443 0.813515 1.056469 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773882 -2.473134 -0.935635 15 6 0 0.492091 -1.363908 0.888204 16 6 0 -3.929420 -0.769893 0.444904 17 6 0 -3.407401 -0.218015 -1.795944 18 6 0 2.656646 -0.934453 1.064373 19 6 0 -5.260752 -0.965008 0.137140 20 6 0 -4.734531 -0.403545 -2.158107 21 6 0 -3.281066 2.423670 1.445414 22 6 0 2.397082 -1.182586 2.384953 23 6 0 -5.637960 -0.774185 -1.180005 24 6 0 3.953442 -0.572926 0.482731 25 6 0 -2.970381 3.596939 -0.251948 26 6 0 5.120802 -0.537383 1.252842 27 6 0 4.031239 -0.254661 -0.876978 28 6 0 6.331904 -0.191532 0.686076 29 6 0 5.237738 0.091849 -1.455188 30 6 0 6.396815 0.125693 -0.674845 31 6 0 7.646048 0.481583 -1.265316 32 1 0 -1.518435 -1.986326 1.025281 33 1 0 -0.334418 1.113625 1.139833 34 1 0 -1.701174 0.378217 1.996737 35 1 0 -0.098826 -2.050044 -1.675085 36 1 0 -1.754762 -2.608258 -1.388279 37 1 0 -0.394639 -3.447276 -0.632354 38 1 0 -1.022494 1.255024 -1.303292 39 1 0 -2.679148 0.066385 -2.540513 40 1 0 -5.972092 -1.251218 0.896120 41 1 0 -5.068063 -0.265301 -3.175533 42 1 0 -3.649192 1.970912 2.350781 43 1 0 3.071654 -1.160823 3.223307 44 1 0 -3.091766 4.355838 -1.006488 45 1 0 5.088269 -0.786897 2.303829 46 1 0 3.129397 -0.282531 -1.469872 47 1 0 7.228765 -0.167791 1.287735 48 1 0 5.289343 0.337061 -2.506092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431873 0.000000 3 F 8.722103 4.673629 0.000000 4 O 4.521004 4.240003 6.279423 0.000000 5 N 4.941975 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335709 8.665805 3.075261 4.854511 7 N 5.853846 4.486865 6.286123 2.841858 1.350139 8 N 7.008935 4.507981 5.881381 4.799396 2.183677 9 N 9.329282 12.819186 15.682567 9.469518 11.210194 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544487 2.883051 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954012 4.145840 6.360431 2.804773 4.993115 15 C 1.743645 4.156819 7.804549 2.977946 4.289311 16 C 5.209067 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249320 9.920274 4.310738 5.660404 19 C 6.519258 2.334272 2.339866 4.850144 4.315251 20 C 7.350513 4.101348 2.349901 4.127035 4.585652 21 C 5.786122 3.395721 5.781110 4.212467 1.339089 22 C 1.710648 5.994127 10.104229 5.030561 5.789290 23 C 7.460995 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622823 11.064993 5.108620 6.659121 25 C 6.973052 4.994426 6.159758 4.057463 2.083801 26 C 4.693866 8.700612 12.364522 6.454505 7.742415 27 C 4.962487 8.054190 10.995993 4.859264 6.820639 28 C 6.064791 9.972736 13.458235 7.381083 8.792298 29 C 6.276922 9.412154 12.207098 6.029304 7.989504 30 C 6.749111 10.296834 13.390818 7.201987 8.906612 31 C 8.172087 11.684913 14.643004 8.430261 10.160595 32 H 2.789244 2.394175 6.058281 3.295624 4.033730 33 H 3.239399 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430141 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507558 5.179716 36 H 4.821292 3.967519 5.428291 3.088415 5.112161 37 H 3.909530 4.672828 7.043261 3.829354 5.900394 38 H 5.132299 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937039 2.573825 2.602957 5.817469 4.982536 41 H 8.298028 5.180707 2.588764 4.749504 5.410788 42 H 5.647603 2.985722 5.846989 4.863295 2.123937 43 H 2.442975 6.797380 11.061091 6.059873 6.584577 44 H 7.926609 5.987979 6.569429 4.656258 3.121360 45 H 4.423412 8.665473 12.603995 6.932133 7.926152 46 H 4.890312 7.443436 10.076185 3.965989 6.212976 47 H 6.762499 10.822975 14.448036 8.406520 9.669264 48 H 7.097244 9.893116 12.322245 6.207987 8.342736 6 7 8 9 10 6 N 0.000000 7 N 5.200540 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913586 13.000290 0.000000 10 C 3.204401 2.955726 4.401676 10.338441 0.000000 11 C 2.479284 4.452842 5.824580 10.008105 1.553577 12 C 3.573776 2.420059 3.593955 10.422409 1.543450 13 C 4.635002 3.282231 4.147051 11.755471 1.526407 14 C 2.980255 5.376713 6.881277 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073999 4.243762 12.872229 2.558087 17 C 5.433460 3.601766 4.519712 12.109175 2.540345 18 C 1.375662 6.061306 7.812486 6.845122 4.388414 19 C 6.825727 4.960784 4.704370 14.155468 3.846244 20 C 6.768290 4.568900 4.955903 13.453470 3.829488 21 C 6.079086 2.197296 1.320752 12.471250 3.520475 22 C 2.309125 6.451312 7.900417 7.753214 4.739067 23 C 7.344575 5.142721 5.022161 14.393503 4.310439 24 C 2.447950 6.832035 8.743939 5.378830 5.503001 25 C 6.506025 1.320352 1.352012 12.062906 4.057659 26 C 3.733926 7.965303 9.784210 4.820108 6.772922 27 C 2.819334 6.733094 8.828033 4.820966 5.587062 28 C 4.864440 8.861776 10.769292 3.501764 7.875888 29 C 4.200724 7.768313 9.905335 3.502154 6.878363 30 C 5.055084 8.777195 10.828794 2.586319 7.925823 31 C 6.447672 9.929314 12.006392 1.159471 9.245206 32 H 3.318538 4.917751 5.905713 10.904195 2.133013 33 H 3.012054 2.714609 4.196466 9.453214 2.150165 34 H 3.972552 3.295220 3.911232 11.024328 2.194048 35 H 2.725794 5.315890 7.083624 9.203215 2.808862 36 H 4.012506 5.451395 6.766106 10.956119 2.750177 37 H 3.220053 6.383767 7.831215 10.051712 3.485350 38 H 3.786856 2.023476 4.124482 9.705930 1.926969 39 H 5.190631 3.551321 4.893907 11.390040 2.707253 40 H 7.567625 5.763467 5.185404 15.006617 4.704597 41 H 7.498336 5.177000 5.595965 13.842430 4.699245 42 H 6.382260 3.221592 2.148243 13.029397 3.915000 43 H 3.348409 7.280491 8.624422 7.723953 5.746920 44 H 7.236591 2.096538 2.144005 12.309920 4.891406 45 H 4.094353 8.308969 9.962420 5.620155 7.047040 46 H 2.437113 6.042942 8.196196 5.637911 4.827655 47 H 5.827902 9.779889 11.618970 3.482953 8.843860 48 H 4.827374 7.962435 10.164587 3.483763 7.219903 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659718 4.396514 5.859853 4.258650 2.213768 19 C 4.437189 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431659 5.994502 5.375215 22 C 3.902108 4.471725 6.136364 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538026 6.991660 5.288682 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640081 8.275351 6.579048 4.716045 27 C 5.191282 5.842350 7.011914 5.292849 4.107537 28 C 7.333627 7.783402 9.376165 7.637268 5.959760 29 C 6.549448 7.112654 8.277422 6.556573 5.489251 30 C 7.510471 7.994350 9.381568 7.631567 6.287114 31 C 8.882117 9.323318 10.679009 8.929405 7.695621 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557362 4.884526 40 H 5.154607 5.039805 3.415750 5.645334 6.465170 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756703 6.230369 5.514561 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211967 7.010662 45 H 6.334651 6.776625 8.535249 6.906688 4.843737 46 H 4.536223 5.281602 6.177571 4.507743 3.699362 47 H 8.271502 8.665060 10.352895 8.619765 6.853693 48 H 7.009063 7.573961 8.532540 6.864855 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408845 4.183403 6.832174 4.136892 4.805317 22 C 6.630138 7.218194 1.368531 7.983885 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713646 1.466523 9.229005 9.082048 25 C 4.524884 4.138693 7.343681 5.119428 4.769648 26 C 9.089188 9.062414 2.503048 10.450087 10.429769 27 C 8.086094 7.495278 2.473957 9.374119 8.860145 28 C 10.280439 10.050631 3.768628 11.631391 11.428049 29 C 9.401581 8.657399 3.750135 10.671023 10.009278 30 C 10.425308 9.874089 4.258832 11.736601 11.242198 31 C 11.767859 11.088270 5.685660 13.063115 12.444246 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625850 5.440117 5.704315 34 H 2.948121 4.201325 4.645751 4.234731 5.203377 35 H 4.561424 3.783861 4.042499 5.577360 4.943079 36 H 3.386633 2.934394 5.317673 4.161627 3.785817 37 H 4.563281 4.567144 4.301570 5.516595 5.516056 38 H 3.950531 2.846107 4.892414 4.996620 4.154609 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350061 4.695232 7.061133 4.014593 5.210190 43 H 7.542372 8.249844 2.210084 8.887731 9.511551 44 H 5.392710 4.652203 8.082072 5.858650 5.164942 45 H 9.207312 9.450300 2.733279 10.574899 10.795518 46 H 7.330129 6.545243 2.659115 8.569881 7.894914 47 H 11.206158 11.074277 4.641329 12.567715 12.451901 48 H 9.742654 8.743327 4.614765 10.953837 10.057218 21 22 23 24 25 21 C 0.000000 22 C 6.791846 0.000000 23 C 4.761727 8.799864 0.000000 24 C 7.889515 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204228 8.115840 0.000000 26 C 8.910460 3.019373 11.032941 1.398951 9.210008 27 C 8.126300 3.764533 9.687886 1.398626 8.015495 28 C 9.991249 4.399000 12.128453 2.417414 10.087859 29 C 9.296284 4.943703 10.913595 2.418030 9.005923 30 C 10.170426 5.203059 12.078939 2.792512 9.998637 31 C 11.424604 6.606479 13.343504 4.219359 11.110397 32 H 4.767750 4.222082 4.827324 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654244 3.879716 34 H 2.642706 4.402559 5.188256 5.930563 4.126456 35 H 6.314925 4.844166 5.705693 4.822751 6.493039 36 H 5.973250 5.788578 4.299584 6.342465 6.424441 37 H 6.864151 4.693258 5.910816 5.330208 7.510001 38 H 3.744631 5.589150 5.043353 5.593856 3.222445 39 H 4.669765 7.182497 3.363347 7.317102 4.217482 40 H 4.587826 8.500848 2.156269 9.957269 5.816610 41 H 5.637116 9.353545 2.136792 9.739871 5.278685 42 H 1.077124 6.819322 4.894610 8.231694 3.143079 43 H 7.507765 1.076271 9.767088 2.938355 8.439187 44 H 3.127449 8.503145 5.729777 8.726136 1.077030 45 H 9.005019 2.721330 11.277821 2.156389 9.523227 46 H 7.544299 4.025675 8.785915 2.139168 7.330820 47 H 10.825760 5.057555 13.115261 3.397043 10.980273 48 H 9.665415 5.881907 11.063423 3.397907 9.161386 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700704 4.999870 6.808023 6.231138 7.041205 34 H 6.923227 6.443550 8.159215 7.755404 8.531035 35 H 6.172959 4.573599 7.098129 5.754561 6.922981 36 H 7.650976 6.267269 8.691242 7.496007 8.627380 37 H 6.514717 5.462694 7.588446 6.702696 7.674097 38 H 6.891055 5.291607 7.754823 6.369188 7.531035 39 H 8.694441 6.920962 9.574782 7.990974 9.265924 40 H 11.121561 10.208018 12.351331 11.532249 12.544070 41 H 11.112943 9.385135 12.036474 10.454505 11.740943 42 H 9.187482 8.623261 10.347449 9.848544 10.652770 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823160 8.485910 10.599477 9.368221 10.394099 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358951 3.320349 0.000000 34 H 9.900618 2.562846 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514448 1.770872 37 H 8.971579 2.478920 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542106 3.481320 3.451791 39 H 10.411926 4.275016 4.487697 4.651915 3.447651 40 H 13.897055 4.515764 6.118435 4.701825 6.460997 41 H 12.878485 5.762692 6.552192 6.205033 5.489077 42 H 11.953105 4.685810 3.631675 2.541024 6.706772 43 H 6.615914 5.155743 4.595139 5.162655 5.902279 44 H 11.418296 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862798 6.895530 6.658322 46 H 4.585395 5.543559 4.556076 5.982339 3.686141 47 H 2.667186 8.938090 7.672395 8.974666 8.124947 48 H 2.667297 8.013399 6.747037 8.315317 5.951571 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932987 4.791240 0.000000 39 H 3.055462 4.604982 2.384970 0.000000 40 H 4.984567 6.186023 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207918 6.989133 4.556785 5.337881 4.230133 43 H 6.830526 5.666496 6.564180 8.234038 9.338807 44 H 7.101547 8.264566 3.739656 4.574155 6.584472 45 H 7.985993 6.764692 7.383914 9.193939 11.159248 46 H 5.410238 4.809977 4.430578 5.916690 9.453749 47 H 9.686108 8.518102 8.764765 10.624362 13.251031 48 H 7.716465 7.080943 6.490660 7.973161 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128132 0.000000 43 H 10.392406 7.465845 0.000000 44 H 5.474069 4.155702 9.290450 0.000000 45 H 11.551906 9.162475 2.247664 10.213662 0.000000 46 H 8.373048 8.100906 4.775004 7.773806 4.281633 47 H 13.082135 11.137059 4.691921 11.499567 2.448972 48 H 10.396482 10.303208 6.323592 9.415008 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651209045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253014194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1345 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000003233 -0.000002100 2 9 0.000000391 -0.000003479 -0.000000859 3 9 0.000000104 -0.000000149 -0.000000626 4 8 -0.000000261 0.000001431 0.000000610 5 7 -0.000000571 -0.000001719 0.000002939 6 7 0.000000369 0.000000217 -0.000001528 7 7 -0.000001037 -0.000000553 0.000004105 8 7 -0.000001269 -0.000002286 0.000004956 9 7 -0.000000449 0.000005080 0.000000514 10 6 -0.000000039 -0.000000339 0.000000058 11 6 0.000000428 -0.000000601 -0.000001901 12 6 -0.000000280 -0.000001711 0.000001346 13 6 -0.000000012 -0.000000305 -0.000000209 14 6 0.000000660 0.000000995 -0.000003159 15 6 0.000000361 -0.000001142 -0.000001639 16 6 0.000000287 -0.000001808 -0.000000729 17 6 -0.000000002 0.000001350 0.000000266 18 6 0.000000380 -0.000000606 -0.000001127 19 6 0.000000338 -0.000001851 -0.000000702 20 6 -0.000000069 0.000001439 -0.000000074 21 6 -0.000000355 -0.000003152 0.000003671 22 6 0.000000499 -0.000002534 -0.000001679 23 6 0.000000127 -0.000000186 -0.000000435 24 6 0.000000159 0.000000590 -0.000000969 25 6 -0.000001071 -0.000000353 0.000005367 26 6 0.000000309 -0.000000065 -0.000000986 27 6 -0.000000031 0.000002448 -0.000000589 28 6 0.000000084 0.000001080 -0.000000625 29 6 -0.000000178 0.000003599 -0.000000173 30 6 -0.000000162 0.000002901 -0.000000122 31 6 -0.000000174 0.000004145 0.000000118 32 1 0.000000708 -0.000001881 -0.000002451 33 1 -0.000000308 -0.000001671 0.000001684 34 1 0.000000033 -0.000003253 0.000000746 35 1 0.000000491 0.000002240 -0.000002647 36 1 0.000000690 0.000001327 -0.000003258 37 1 0.000001009 0.000000721 -0.000004506 38 1 -0.000000514 0.000001425 0.000001900 39 1 -0.000000272 0.000002596 0.000000429 40 1 0.000000426 -0.000003103 -0.000001094 41 1 -0.000000211 0.000002707 0.000000158 42 1 -0.000000500 -0.000004330 0.000003120 43 1 0.000000572 -0.000003409 -0.000001724 44 1 -0.000001491 0.000000395 0.000006268 45 1 0.000000383 -0.000001509 -0.000001323 46 1 -0.000000067 0.000002953 -0.000000503 47 1 0.000000103 0.000000548 -0.000000671 48 1 -0.000000332 0.000005041 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000042 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= -1.55D-11 DEPred=-1.49D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.92720547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.206077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568447 2.601289 2 9 0 -3.556836 -0.948645 1.732516 3 9 0 -6.924170 -0.956233 -1.508442 4 8 0 -0.782465 0.317879 -1.213058 5 7 0 -2.185522 1.986126 0.811785 6 7 0 1.563813 -1.043258 0.235922 7 7 0 -1.977178 2.728117 -0.296780 8 7 0 -3.799993 3.456467 0.806352 9 7 0 8.661265 0.770446 -1.745183 10 6 0 -1.503149 -0.183672 -0.114879 11 6 0 -0.863788 -1.545502 0.272727 12 6 0 -1.377444 0.813512 1.056471 13 6 0 -2.968400 -0.395091 -0.486710 14 6 0 -0.773881 -2.473127 -0.935650 15 6 0 0.492091 -1.363909 0.888195 16 6 0 -3.929420 -0.769896 0.444903 17 6 0 -3.407405 -0.218006 -1.795944 18 6 0 2.656646 -0.934452 1.064368 19 6 0 -5.260752 -0.965010 0.137139 20 6 0 -4.734535 -0.403536 -2.158106 21 6 0 -3.281065 2.423665 1.445429 22 6 0 2.397080 -1.182588 2.384947 23 6 0 -5.637963 -0.774181 -1.180004 24 6 0 3.953444 -0.572926 0.482729 25 6 0 -2.970387 3.596941 -0.251929 26 6 0 5.120794 -0.537336 1.252853 27 6 0 4.031253 -0.254710 -0.876991 28 6 0 6.331898 -0.191489 0.686089 29 6 0 5.237754 0.091797 -1.455199 30 6 0 6.396821 0.125686 -0.674843 31 6 0 7.646056 0.481572 -1.265312 32 1 0 -1.518433 -1.986330 1.025269 33 1 0 -0.334420 1.113623 1.139836 34 1 0 -1.701174 0.378208 1.996737 35 1 0 -0.098824 -2.050032 -1.675097 36 1 0 -1.754760 -2.608249 -1.388295 37 1 0 -0.394637 -3.447270 -0.632373 38 1 0 -1.022500 1.255031 -1.303289 39 1 0 -2.679154 0.066398 -2.540512 40 1 0 -5.972092 -1.251225 0.896119 41 1 0 -5.068069 -0.265286 -3.175530 42 1 0 -3.649188 1.970905 2.350797 43 1 0 3.071651 -1.160829 3.223302 44 1 0 -3.091775 4.355843 -1.006467 45 1 0 5.088251 -0.786809 2.303849 46 1 0 3.129419 -0.282614 -1.469895 47 1 0 7.228751 -0.167712 1.287758 48 1 0 5.289368 0.336970 -2.506112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722100 4.673628 0.000000 4 O 4.521003 4.240004 6.279423 0.000000 5 N 4.941968 3.367659 6.041167 2.975165 0.000000 6 N 2.557707 5.335710 8.665808 3.075266 4.854513 7 N 5.853841 4.486864 6.286118 2.841857 1.350139 8 N 7.008927 4.507984 5.881383 4.799398 2.183677 9 N 9.329282 12.819192 15.682577 9.469531 11.210208 10 C 3.787827 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120854 6.344133 2.384609 3.809194 12 C 3.544481 2.883052 6.362149 2.398003 1.444951 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804550 2.977947 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281987 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249319 9.920275 4.310741 5.660404 19 C 6.519254 2.334272 2.339866 4.850144 4.315251 20 C 7.350510 4.101348 2.349901 4.127034 4.585651 21 C 5.786114 3.395725 5.781114 4.212469 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789286 23 C 7.460992 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622824 11.064997 5.108626 6.659124 25 C 6.973045 4.994427 6.159758 4.057464 2.083801 26 C 4.693865 8.700605 12.364521 6.454501 7.742394 27 C 4.962489 8.054202 10.996006 4.859288 6.820674 28 C 6.064790 9.972731 13.458236 7.381082 8.792284 29 C 6.276923 9.412166 12.207112 6.029327 7.989539 30 C 6.749112 10.296838 13.390826 7.201997 8.906622 31 C 8.172087 11.684918 14.643014 8.430272 10.160608 32 H 2.789243 2.394175 6.058282 3.295624 4.033731 33 H 3.239394 3.871458 7.397465 2.523899 2.072549 34 H 3.183843 2.296483 6.430140 3.339229 2.055263 35 H 4.385294 4.978226 6.914442 2.507558 5.179716 36 H 4.821294 3.967521 5.428295 3.088412 5.112160 37 H 3.909534 4.672829 7.043263 3.829354 5.900394 38 H 5.132297 4.527159 6.305670 0.971603 2.522035 39 H 6.390075 4.478773 4.486769 2.328692 3.894473 40 H 6.937035 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749503 5.410787 42 H 5.647593 2.985728 5.846996 4.863297 2.123937 43 H 2.442975 6.797376 11.061089 6.059875 6.584574 44 H 7.926603 5.987980 6.569427 4.656259 3.121360 45 H 4.423410 8.665457 12.603988 6.932120 7.926109 46 H 4.890315 7.443457 10.076204 3.966030 6.213038 47 H 6.762498 10.822964 14.448033 8.406513 9.669235 48 H 7.097246 9.893135 12.322265 6.208020 8.342790 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588684 10.913607 13.000307 0.000000 10 C 3.204404 2.955724 4.401678 10.338449 0.000000 11 C 2.479284 4.452841 5.824581 10.008107 1.553577 12 C 3.573778 2.420058 3.593955 10.422418 1.543450 13 C 4.635005 3.282228 4.147053 11.755481 1.526407 14 C 2.980255 5.376710 6.881279 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844521 2.525886 16 C 5.503999 4.073995 4.243765 12.872237 2.558087 17 C 5.433463 3.601760 4.519714 12.109187 2.540344 18 C 1.375662 6.061309 7.812486 6.845122 4.388415 19 C 6.825729 4.960780 4.704373 14.155477 3.846244 20 C 6.768294 4.568894 4.955905 13.453483 3.829488 21 C 6.079088 2.197295 1.320752 12.471262 3.520477 22 C 2.309125 6.451311 7.900412 7.753214 4.739066 23 C 7.344578 5.142715 5.022164 14.393513 4.310439 24 C 2.447951 6.832042 8.743942 5.378830 5.503004 25 C 6.506029 1.320353 1.352012 12.062927 4.057660 26 C 3.733928 7.965284 9.784184 4.820109 6.772916 27 C 2.819334 6.733137 8.828073 4.820966 5.587080 28 C 4.864442 8.861764 10.769273 3.501764 7.875885 29 C 4.200724 7.768356 9.905376 3.502154 6.878380 30 C 5.055086 8.777211 10.828807 2.586319 7.925830 31 C 6.447673 9.929333 12.006407 1.159471 9.245215 32 H 3.318538 4.917750 5.905715 10.904195 2.133013 33 H 3.012056 2.714611 4.196466 9.453224 2.150165 34 H 3.972553 3.295219 3.911232 11.024335 2.194048 35 H 2.725793 5.315889 7.083627 9.203215 2.808863 36 H 4.012506 5.451391 6.766108 10.956119 2.750176 37 H 3.220052 6.383765 7.831217 10.051709 3.485350 38 H 3.786861 2.023475 4.124484 9.705947 1.926969 39 H 5.190635 3.551316 4.893909 11.390054 2.707253 40 H 7.567626 5.763463 5.185406 15.006624 4.704598 41 H 7.498340 5.176994 5.595967 13.842444 4.699245 42 H 6.382261 3.221592 2.148243 13.029405 3.915003 43 H 3.348409 7.280491 8.624416 7.723953 5.746919 44 H 7.236596 2.096538 2.144005 12.309944 4.891406 45 H 4.094356 8.308927 9.962367 5.620154 7.047026 46 H 2.437112 6.043015 8.196266 5.637911 4.827685 47 H 5.827904 9.779862 11.618933 3.482954 8.843852 48 H 4.827374 7.962501 10.164652 3.483763 7.219927 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396513 5.859855 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792989 2.523421 3.431662 5.994504 5.375215 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918916 5.538029 6.991663 5.288682 3.573656 25 C 5.581912 3.463647 3.998930 6.491366 6.156189 26 C 6.147542 6.640065 8.275347 6.579059 4.716046 27 C 5.191283 5.842378 7.011930 5.292837 4.107538 28 C 7.333629 7.783390 9.376163 7.637277 5.959761 29 C 6.549450 7.112679 8.277438 6.556563 5.489252 30 C 7.510473 7.994358 9.381576 7.631567 6.287115 31 C 8.882119 9.323327 10.679018 8.929404 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893330 4.193910 3.012349 35 H 2.152612 4.158873 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426808 2.678848 3.754482 3.735698 39 H 3.715923 3.897553 2.124791 3.557364 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943879 2.859311 3.756708 6.230373 5.514561 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010663 45 H 6.334654 6.776592 8.535238 6.906708 4.843739 46 H 4.536223 5.281651 6.177596 4.507717 3.699363 47 H 8.271504 8.665038 10.352889 8.619779 6.853694 48 H 7.009064 7.574000 8.532563 6.864837 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408849 4.183406 6.832172 4.136896 4.805320 22 C 6.630135 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885415 7.713651 1.466523 9.229008 9.082053 25 C 4.524885 4.138694 7.343682 5.119429 4.769648 26 C 9.089183 9.062412 2.503049 10.450083 10.429768 27 C 8.086107 7.495295 2.473958 9.374132 8.860160 28 C 10.280436 10.050632 3.768629 11.631389 11.428051 29 C 9.401595 8.657416 3.750136 10.671037 10.009295 30 C 10.425313 9.874099 4.258833 11.736608 11.242208 31 C 11.767866 11.088281 5.685661 13.063123 12.444257 32 H 2.762136 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625849 5.440117 5.704315 34 H 2.948120 4.201324 4.645750 4.234730 5.203376 35 H 4.561427 3.783864 4.042500 5.577363 4.943083 36 H 3.386635 2.934394 5.317674 4.161630 3.785819 37 H 4.563282 4.567144 4.301571 5.516596 5.516057 38 H 3.950530 2.846105 4.892418 4.996619 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350068 4.695237 7.061129 4.014601 5.210197 43 H 7.542369 8.249843 2.210084 8.887727 9.511550 44 H 5.392710 4.652202 8.082074 5.858649 5.164941 45 H 9.207299 9.450291 2.733279 10.574888 10.795512 46 H 7.330150 6.545269 2.659116 8.569901 7.894937 47 H 11.206150 11.074274 4.641329 12.567709 12.451899 48 H 9.742674 8.743352 4.614766 10.953857 10.057241 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761732 8.799863 0.000000 24 C 7.889517 2.532270 9.736543 0.000000 25 C 2.086654 7.655502 5.204228 8.115845 0.000000 26 C 8.910435 3.019372 11.032939 1.398951 9.209985 27 C 8.126335 3.764535 9.687899 1.398626 8.015539 28 C 9.991230 4.398998 12.128454 2.417414 10.087843 29 C 9.296318 4.943704 10.913609 2.418031 9.005968 30 C 10.170435 5.203059 12.078948 2.792512 9.998652 31 C 11.424615 6.606479 13.343514 4.219360 11.110415 32 H 4.767752 4.222082 4.827324 5.677456 5.908664 33 H 3.239184 3.779415 6.088763 4.654247 3.879717 34 H 2.642705 4.402554 5.188255 5.930564 4.126456 35 H 6.314928 4.844168 5.705696 4.822751 6.493041 36 H 5.973253 5.788579 4.299587 6.342465 6.424442 37 H 6.864154 4.693260 5.910818 5.330208 7.510002 38 H 3.744633 5.589151 5.043352 5.593864 3.222447 39 H 4.669768 7.182497 3.363347 7.317108 4.217483 40 H 4.587830 8.500845 2.156269 9.957271 5.816611 41 H 5.637119 9.353545 2.136792 9.739877 5.278685 42 H 1.077124 6.819314 4.894617 8.231693 3.143079 43 H 7.507758 1.076270 9.767086 2.938355 8.439184 44 H 3.127449 8.503143 5.729776 8.726144 1.077030 45 H 9.004970 2.721327 11.277813 2.156389 9.523178 46 H 7.544360 4.025678 8.785935 2.139168 7.330895 47 H 10.825725 5.057553 13.115257 3.397044 10.980239 48 H 9.665469 5.881909 11.063444 3.397907 9.161457 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799318 6.116872 8.060037 7.491155 8.366735 33 H 5.700684 4.999902 6.808009 6.231168 7.041213 34 H 6.923210 6.443572 8.159203 7.755425 8.531040 35 H 6.172970 4.573586 7.098138 5.754551 6.922981 36 H 7.650986 6.267258 8.691250 7.495998 8.627381 37 H 6.514735 5.462672 7.588460 6.702676 7.674095 38 H 6.891046 5.291641 7.754819 6.369221 7.531049 39 H 8.694441 6.920980 9.574785 7.990994 9.265935 40 H 11.121556 10.208029 12.351328 11.532261 12.544075 41 H 11.112944 9.385150 12.036477 10.454522 11.740954 42 H 9.187456 8.623291 10.347428 9.848573 10.652776 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823137 8.485958 10.599461 9.368271 10.394117 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141372 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358960 3.320349 0.000000 34 H 9.900624 2.562847 1.772888 0.000000 35 H 8.158438 3.051447 4.241234 4.684682 0.000000 36 H 9.896336 2.503582 4.718171 4.514447 1.770872 37 H 8.971575 2.478919 4.893475 4.822192 1.768347 38 H 8.703077 4.021760 2.542108 3.481320 3.451791 39 H 10.411939 4.275015 4.487697 4.651913 3.447654 40 H 13.897062 4.515765 6.118435 4.701824 6.461000 41 H 12.878498 5.762692 6.552192 6.205031 5.489081 42 H 11.953112 4.685813 3.631673 2.541023 6.706776 43 H 6.615914 5.155742 4.595137 5.162650 5.902280 44 H 11.418318 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835342 5.862758 6.895497 6.658340 46 H 4.585395 5.543557 4.556134 5.982379 3.686113 47 H 2.667186 8.938093 7.672369 8.974644 8.124961 48 H 2.667297 8.013397 6.747082 8.315349 5.951553 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055461 4.604983 2.384967 0.000000 40 H 4.984570 6.186024 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207923 6.989136 4.556787 5.337885 4.230141 43 H 6.830527 5.666498 6.564182 8.234039 9.338803 44 H 7.101547 8.264567 3.739657 4.574154 6.584471 45 H 7.986011 6.764726 7.383891 9.193932 11.159237 46 H 5.410217 4.809934 4.430637 5.916718 9.453768 47 H 9.686122 8.518125 8.764751 10.624360 13.251023 48 H 7.716448 7.080910 6.490709 7.973189 11.870889 41 42 43 44 45 41 H 0.000000 42 H 6.128138 0.000000 43 H 10.392406 7.465836 0.000000 44 H 5.474067 4.155702 9.290449 0.000000 45 H 11.551901 9.162425 2.247656 10.213613 0.000000 46 H 8.373070 8.100960 4.775008 7.773886 4.281634 47 H 13.082134 11.137023 4.691917 11.499533 2.448972 48 H 10.396506 10.303257 6.323595 9.415086 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7647476208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7249281426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2440 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003408 -0.000001974 2 9 0.000000450 -0.000003473 -0.000000871 3 9 0.000000209 -0.000000130 -0.000000603 4 8 -0.000000187 0.000001353 0.000000624 5 7 -0.000000738 -0.000001743 0.000002968 6 7 0.000000210 0.000000085 -0.000001248 7 7 -0.000000684 0.000000248 0.000003836 8 7 -0.000000772 -0.000002294 0.000005405 9 7 -0.000000390 0.000005078 0.000000493 10 6 0.000000092 -0.000000284 -0.000000062 11 6 0.000000591 -0.000000754 -0.000001894 12 6 -0.000000115 -0.000002100 0.000001333 13 6 0.000000181 -0.000000246 -0.000000095 14 6 0.000000690 0.000001074 -0.000003141 15 6 0.000000630 -0.000000886 -0.000001881 16 6 0.000000237 -0.000001877 -0.000000414 17 6 -0.000000259 0.000001368 -0.000000134 18 6 0.000000385 -0.000000608 -0.000001656 19 6 0.000000162 -0.000001858 -0.000000826 20 6 -0.000000066 0.000001422 -0.000000004 21 6 -0.000001148 -0.000002877 0.000003796 22 6 0.000000511 -0.000002380 -0.000001649 23 6 0.000000111 -0.000000175 -0.000000511 24 6 0.000000233 0.000000583 -0.000000952 25 6 -0.000001266 -0.000001037 0.000005028 26 6 0.000000049 -0.000000117 -0.000001021 27 6 -0.000000019 0.000002428 -0.000000372 28 6 0.000000057 0.000001021 -0.000000558 29 6 -0.000000242 0.000003635 -0.000000182 30 6 -0.000000121 0.000002932 -0.000000285 31 6 -0.000000263 0.000004161 0.000000157 32 1 0.000000615 -0.000001862 -0.000002415 33 1 -0.000000254 -0.000001648 0.000001637 34 1 -0.000000031 -0.000003230 0.000000867 35 1 0.000000463 0.000002227 -0.000002611 36 1 0.000000659 0.000001316 -0.000003272 37 1 0.000000999 0.000000741 -0.000004504 38 1 -0.000000552 0.000001451 0.000001956 39 1 -0.000000231 0.000002597 0.000000439 40 1 0.000000444 -0.000003097 -0.000001077 41 1 -0.000000177 0.000002695 0.000000219 42 1 -0.000000428 -0.000004333 0.000003045 43 1 0.000000629 -0.000003411 -0.000001606 44 1 -0.000001477 0.000000376 0.000006309 45 1 0.000000419 -0.000001535 -0.000001361 46 1 -0.000000040 0.000002989 -0.000000488 47 1 0.000000185 0.000000515 -0.000000642 48 1 -0.000000325 0.000005070 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000059 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= 1.46D-11 DEPred=-1.21D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.08409558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 -0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 -0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88623 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00000 -0.00000 0.01471 D10 -1.01235 -0.00000 0.00000 -0.00000 -0.00000 -1.01236 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.717346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568444 2.601296 2 9 0 -3.556837 -0.948638 1.732519 3 9 0 -6.924166 -0.956238 -1.508444 4 8 0 -0.782462 0.317874 -1.213057 5 7 0 -2.185521 1.986129 0.811779 6 7 0 1.563812 -1.043259 0.235927 7 7 0 -1.977171 2.728119 -0.296787 8 7 0 -3.799993 3.456468 0.806336 9 7 0 8.661259 0.770454 -1.745187 10 6 0 -1.503147 -0.183673 -0.114877 11 6 0 -0.863788 -1.545502 0.272734 12 6 0 -1.377444 0.813515 1.056470 13 6 0 -2.968398 -0.395092 -0.486710 14 6 0 -0.773882 -2.473132 -0.935639 15 6 0 0.492091 -1.363907 0.888202 16 6 0 -3.929419 -0.769894 0.444904 17 6 0 -3.407401 -0.218012 -1.795944 18 6 0 2.656646 -0.934452 1.064371 19 6 0 -5.260751 -0.965009 0.137140 20 6 0 -4.734531 -0.403543 -2.158107 21 6 0 -3.281068 2.423667 1.445417 22 6 0 2.397081 -1.182585 2.384952 23 6 0 -5.637960 -0.774185 -1.180004 24 6 0 3.953443 -0.572926 0.482730 25 6 0 -2.970384 3.596939 -0.251944 26 6 0 5.120801 -0.537373 1.252844 27 6 0 4.031242 -0.254673 -0.876981 28 6 0 6.331903 -0.191523 0.686079 29 6 0 5.237742 0.091837 -1.455191 30 6 0 6.396817 0.125690 -0.674845 31 6 0 7.646051 0.481579 -1.265315 32 1 0 -1.518435 -1.986326 1.025278 33 1 0 -0.334419 1.113626 1.139834 34 1 0 -1.701175 0.378215 1.996738 35 1 0 -0.098825 -2.050040 -1.675088 36 1 0 -1.754762 -2.608255 -1.388283 37 1 0 -0.394638 -3.447273 -0.632359 38 1 0 -1.022495 1.255026 -1.303290 39 1 0 -2.679150 0.066389 -2.540513 40 1 0 -5.972091 -1.251221 0.896120 41 1 0 -5.068064 -0.265298 -3.175532 42 1 0 -3.649194 1.970909 2.350784 43 1 0 3.071653 -1.160822 3.223306 44 1 0 -3.091770 4.355839 -1.006483 45 1 0 5.088264 -0.786878 2.303834 46 1 0 3.129402 -0.282550 -1.469877 47 1 0 7.228762 -0.167775 1.287740 48 1 0 5.289349 0.337039 -2.506097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521003 4.240003 6.279423 0.000000 5 N 4.941973 3.367659 6.041168 2.975165 0.000000 6 N 2.557707 5.335708 8.665805 3.075262 4.854513 7 N 5.853844 4.486866 6.286124 2.841859 1.350139 8 N 7.008933 4.507982 5.881380 4.799397 2.183677 9 N 9.329282 12.819187 15.682569 9.469522 11.210199 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544485 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145839 6.360430 2.804773 4.993115 15 C 1.743645 4.156818 7.804549 2.977946 4.289311 16 C 5.209066 1.352301 3.580335 3.719599 3.281987 17 C 6.196667 3.606410 3.604895 2.741759 3.626492 18 C 2.533757 6.249319 9.920274 4.310739 5.660405 19 C 6.519256 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585652 21 C 5.786120 3.395721 5.781109 4.212467 1.339089 22 C 1.710648 5.994125 10.104228 5.030561 5.789289 23 C 7.460994 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622823 11.064994 5.108621 6.659123 25 C 6.973050 4.994426 6.159757 4.057463 2.083800 26 C 4.693866 8.700610 12.364521 6.454504 7.742412 27 C 4.962488 8.054192 10.995995 4.859270 6.820649 28 C 6.064791 9.972734 13.458235 7.381083 8.792297 29 C 6.276922 9.412156 12.207101 6.029310 7.989514 30 C 6.749112 10.296834 13.390820 7.201989 8.906616 31 C 8.172087 11.684914 14.643007 8.430264 10.160600 32 H 2.789244 2.394174 6.058281 3.295624 4.033730 33 H 3.239398 3.871457 7.397465 2.523898 2.072549 34 H 3.183849 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978224 6.914438 2.507558 5.179716 36 H 4.821293 3.967519 5.428291 3.088415 5.112161 37 H 3.909531 4.672828 7.043261 3.829354 5.900394 38 H 5.132298 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894474 40 H 6.937037 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410788 42 H 5.647600 2.985722 5.846988 4.863295 2.123937 43 H 2.442975 6.797378 11.061090 6.059873 6.584576 44 H 7.926607 5.987979 6.569428 4.656258 3.121360 45 H 4.423411 8.665468 12.603993 6.932130 7.926144 46 H 4.890313 7.443440 10.076189 3.965999 6.212992 47 H 6.762499 10.822972 14.448035 8.406518 9.669259 48 H 7.097245 9.893120 12.322250 6.207995 8.342750 6 7 8 9 10 6 N 0.000000 7 N 5.200542 0.000000 8 N 7.024479 2.251677 0.000000 9 N 7.588683 10.913593 13.000297 0.000000 10 C 3.204402 2.955727 4.401677 10.338443 0.000000 11 C 2.479284 4.452843 5.824580 10.008106 1.553577 12 C 3.573777 2.420059 3.593955 10.422412 1.543450 13 C 4.635003 3.282232 4.147051 11.755474 1.526406 14 C 2.980254 5.376713 6.881277 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503998 4.073999 4.243762 12.872231 2.558086 17 C 5.433461 3.601766 4.519712 12.109178 2.540345 18 C 1.375662 6.061307 7.812487 6.845122 4.388414 19 C 6.825727 4.960785 4.704370 14.155471 3.846243 20 C 6.768291 4.568901 4.955902 13.453474 3.829488 21 C 6.079087 2.197296 1.320752 12.471256 3.520475 22 C 2.309125 6.451311 7.900415 7.753214 4.739066 23 C 7.344575 5.142721 5.022160 14.393505 4.310439 24 C 2.447950 6.832037 8.743941 5.378830 5.503002 25 C 6.506026 1.320352 1.352013 12.062914 4.057659 26 C 3.733927 7.965299 9.784206 4.820109 6.772920 27 C 2.819334 6.733105 8.828044 4.820967 5.587066 28 C 4.864440 8.861774 10.769290 3.501764 7.875887 29 C 4.200724 7.768324 9.905347 3.502154 6.878367 30 C 5.055085 8.777200 10.828800 2.586320 7.925825 31 C 6.447673 9.929320 12.006398 1.159471 9.245209 32 H 3.318538 4.917752 5.905713 10.904195 2.133013 33 H 3.012056 2.714609 4.196466 9.453218 2.150165 34 H 3.972553 3.295220 3.911232 11.024331 2.194048 35 H 2.725793 5.315891 7.083624 9.203215 2.808862 36 H 4.012506 5.451396 6.766106 10.956119 2.750177 37 H 3.220052 6.383767 7.831215 10.051710 3.485350 38 H 3.786857 2.023476 4.124483 9.705935 1.926968 39 H 5.190632 3.551322 4.893906 11.390044 2.707253 40 H 7.567625 5.763467 5.185404 15.006619 4.704597 41 H 7.498337 5.177001 5.595965 13.842434 4.699245 42 H 6.382261 3.221592 2.148243 13.029402 3.915000 43 H 3.348409 7.280490 8.624420 7.723952 5.746919 44 H 7.236593 2.096538 2.144005 12.309929 4.891406 45 H 4.094354 8.308960 9.962409 5.620155 7.047037 46 H 2.437113 6.042960 8.196213 5.637911 4.827662 47 H 5.827902 9.779884 11.618964 3.482954 8.843858 48 H 4.827374 7.962451 10.164604 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524533 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842439 4.483204 17 C 3.537178 3.649801 1.392184 3.572270 4.870704 18 C 3.659717 4.396514 5.859853 4.258650 2.213768 19 C 4.437188 4.369027 2.443129 4.853585 5.815360 20 C 4.711232 4.804662 2.431639 4.632966 6.125347 21 C 4.792988 2.523421 3.431658 5.994502 5.375215 22 C 3.902107 4.471724 6.136363 4.769365 2.429429 23 C 5.049564 5.067012 2.784050 5.158042 6.496366 24 C 4.918914 5.538028 6.991660 5.288681 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156188 26 C 6.147540 6.640078 8.275350 6.579050 4.716044 27 C 5.191282 5.842358 7.011917 5.292846 4.107537 28 C 7.333627 7.783400 9.376164 7.637269 5.959760 29 C 6.549448 7.112661 8.277426 6.556570 5.489251 30 C 7.510471 7.994353 9.381570 7.631567 6.287114 31 C 8.882117 9.323321 10.679012 8.929404 7.695622 32 H 1.090509 2.803562 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623854 34 H 2.715528 1.085537 2.893332 4.193910 3.012351 35 H 2.152612 4.158873 3.519310 1.086965 2.718532 36 H 2.163852 4.222286 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735696 39 H 3.715923 3.897553 2.124791 3.557363 4.884526 40 H 5.154607 5.039805 3.415750 5.645333 6.465169 41 H 5.586179 5.717898 3.413973 5.322749 6.973966 42 H 4.943877 2.859311 3.756702 6.230368 5.514561 43 H 4.933716 5.328006 7.129710 5.814389 3.485412 44 H 6.436313 4.443281 4.780871 7.211967 7.010662 45 H 6.334651 6.776618 8.535246 6.906692 4.843737 46 H 4.536223 5.281614 6.177576 4.507736 3.699362 47 H 8.271502 8.665056 10.352894 8.619768 6.853693 48 H 7.009063 7.573971 8.532545 6.864850 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742949 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408844 4.183402 6.832175 4.136891 4.805316 22 C 6.630136 7.218193 1.368531 7.983884 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713647 1.466523 9.229005 9.082049 25 C 4.524884 4.138692 7.343682 5.119427 4.769647 26 C 9.089187 9.062413 2.503048 10.450086 10.429768 27 C 8.086097 7.495282 2.473957 9.374122 8.860148 28 C 10.280438 10.050631 3.768628 11.631391 11.428049 29 C 9.401584 8.657403 3.750135 10.671026 10.009282 30 C 10.425309 9.874092 4.258832 11.736603 11.242200 31 C 11.767860 11.088273 5.685661 13.063117 12.444249 32 H 2.762135 3.828110 4.305725 3.979549 4.793998 33 H 4.117597 4.453681 3.625850 5.440117 5.704315 34 H 2.948121 4.201325 4.645751 4.234731 5.203377 35 H 4.561424 3.783861 4.042499 5.577360 4.943079 36 H 3.386633 2.934394 5.317673 4.161626 3.785817 37 H 4.563281 4.567144 4.301569 5.516595 5.516056 38 H 3.950531 2.846107 4.892415 4.996620 4.154609 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837177 3.391242 1.079588 42 H 3.350060 4.695231 7.061133 4.014592 5.210189 43 H 7.542371 8.249843 2.210084 8.887729 9.511550 44 H 5.392710 4.652202 8.082073 5.858650 5.164942 45 H 9.207308 9.450298 2.733278 10.574896 10.795516 46 H 7.330133 6.545249 2.659115 8.569885 7.894919 47 H 11.206156 11.074277 4.641329 12.567713 12.451901 48 H 9.742659 8.743333 4.614765 10.953842 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761726 8.799863 0.000000 24 C 7.889518 2.532270 9.736540 0.000000 25 C 2.086654 7.655504 5.204227 8.115842 0.000000 26 C 8.910457 3.019373 11.032940 1.398951 9.210005 27 C 8.126310 3.764533 9.687889 1.398626 8.015507 28 C 9.991247 4.398999 12.128453 2.417414 10.087857 29 C 9.296294 4.943703 10.913598 2.418030 9.005936 30 C 10.170431 5.203059 12.078941 2.792512 9.998643 31 C 11.424609 6.606479 13.343506 4.219360 11.110404 32 H 4.767749 4.222082 4.827323 5.677455 5.908663 33 H 3.239186 3.779417 6.088763 4.654246 3.879716 34 H 2.642705 4.402557 5.188256 5.930564 4.126456 35 H 6.314925 4.844167 5.705693 4.822750 6.493039 36 H 5.973249 5.788578 4.299584 6.342464 6.424440 37 H 6.864151 4.693258 5.910816 5.330207 7.510000 38 H 3.744631 5.589149 5.043353 5.593858 3.222445 39 H 4.669765 7.182497 3.363348 7.317104 4.217481 40 H 4.587825 8.500846 2.156269 9.957269 5.816610 41 H 5.637115 9.353545 2.136792 9.739872 5.278684 42 H 1.077124 6.819321 4.894609 8.231696 3.143079 43 H 7.507764 1.076271 9.767087 2.938355 8.439186 44 H 3.127449 8.503144 5.729777 8.726139 1.077030 45 H 9.005010 2.721329 11.277818 2.156389 9.523217 46 H 7.544315 4.025676 8.785919 2.139168 7.330838 47 H 10.825755 5.057554 13.115260 3.397043 10.980267 48 H 9.665429 5.881907 11.063427 3.397907 9.161405 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700701 4.999878 6.808021 6.231146 7.041208 34 H 6.923223 6.443555 8.159213 7.755410 8.531037 35 H 6.172961 4.573595 7.098130 5.754558 6.922980 36 H 7.650978 6.267266 8.691243 7.496004 8.627380 37 H 6.514720 5.462688 7.588448 6.702690 7.674095 38 H 6.891053 5.291615 7.754822 6.369196 7.531038 39 H 8.694441 6.920966 9.574783 7.990979 9.265927 40 H 11.121559 10.208020 12.351330 11.532252 12.544071 41 H 11.112943 9.385139 12.036475 10.454509 11.740946 42 H 9.187478 8.623270 10.347447 9.848553 10.652774 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823156 8.485923 10.599475 9.368235 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358955 3.320349 0.000000 34 H 9.900621 2.562846 1.772888 0.000000 35 H 8.158438 3.051447 4.241235 4.684682 0.000000 36 H 9.896336 2.503582 4.718172 4.514448 1.770872 37 H 8.971577 2.478920 4.893475 4.822193 1.768347 38 H 8.703066 4.021760 2.542106 3.481320 3.451791 39 H 10.411929 4.275016 4.487697 4.651915 3.447652 40 H 13.897057 4.515763 6.118435 4.701824 6.460996 41 H 12.878489 5.762692 6.552192 6.205033 5.489078 42 H 11.953110 4.685809 3.631676 2.541024 6.706772 43 H 6.615914 5.155743 4.595138 5.162653 5.902280 44 H 11.418304 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862790 6.895523 6.658325 46 H 4.585395 5.543559 4.556090 5.982349 3.686134 47 H 2.667186 8.938091 7.672390 8.974662 8.124950 48 H 2.667297 8.013398 6.747049 8.315325 5.951567 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055462 4.604983 2.384970 0.000000 40 H 4.984567 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207917 6.989132 4.556785 5.337880 4.230132 43 H 6.830527 5.666497 6.564179 8.234038 9.338805 44 H 7.101547 8.264566 3.739657 4.574154 6.584472 45 H 7.985997 6.764699 7.383908 9.193937 11.159245 46 H 5.410233 4.809966 4.430592 5.916696 9.453753 47 H 9.686111 8.518106 8.764762 10.624362 13.251028 48 H 7.716461 7.080934 6.490672 7.973168 11.870876 41 42 43 44 45 41 H 0.000000 42 H 6.128131 0.000000 43 H 10.392405 7.465843 0.000000 44 H 5.474068 4.155702 9.290449 0.000000 45 H 11.551905 9.162466 2.247662 10.213653 0.000000 46 H 8.373053 8.100920 4.775004 7.773826 4.281633 47 H 13.082135 11.137054 4.691920 11.499562 2.448972 48 H 10.396488 10.303222 6.323593 9.415028 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650696551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252501691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003187 -0.000002083 2 9 0.000000361 -0.000003473 -0.000000873 3 9 0.000000136 -0.000000145 -0.000000612 4 8 -0.000000253 0.000001428 0.000000634 5 7 -0.000000411 -0.000001914 0.000003154 6 7 0.000000375 0.000000221 -0.000001424 7 7 -0.000001196 -0.000000630 0.000003839 8 7 -0.000001339 -0.000002519 0.000004797 9 7 -0.000000404 0.000005102 0.000000481 10 6 -0.000000015 -0.000000361 0.000000032 11 6 0.000000413 -0.000000604 -0.000001883 12 6 -0.000000215 -0.000001794 0.000001374 13 6 -0.000000010 -0.000000275 -0.000000195 14 6 0.000000666 0.000000987 -0.000003169 15 6 0.000000427 -0.000001186 -0.000001734 16 6 0.000000197 -0.000001843 -0.000000666 17 6 -0.000000045 0.000001351 0.000000207 18 6 0.000000262 -0.000000589 -0.000001205 19 6 0.000000364 -0.000001833 -0.000000737 20 6 -0.000000097 0.000001427 -0.000000028 21 6 -0.000000420 -0.000002852 0.000003612 22 6 0.000000609 -0.000002581 -0.000001650 23 6 0.000000134 -0.000000180 -0.000000450 24 6 0.000000165 0.000000595 -0.000000928 25 6 -0.000000999 -0.000000067 0.000005626 26 6 0.000000363 -0.000000079 -0.000000977 27 6 -0.000000022 0.000002478 -0.000000648 28 6 0.000000113 0.000001094 -0.000000687 29 6 -0.000000090 0.000003608 -0.000000124 30 6 -0.000000099 0.000002933 -0.000000190 31 6 -0.000000391 0.000004069 0.000000252 32 1 0.000000699 -0.000001878 -0.000002446 33 1 -0.000000308 -0.000001639 0.000001688 34 1 0.000000032 -0.000003265 0.000000728 35 1 0.000000491 0.000002240 -0.000002647 36 1 0.000000691 0.000001331 -0.000003251 37 1 0.000001007 0.000000723 -0.000004505 38 1 -0.000000516 0.000001456 0.000001884 39 1 -0.000000252 0.000002592 0.000000439 40 1 0.000000433 -0.000003100 -0.000001096 41 1 -0.000000210 0.000002706 0.000000152 42 1 -0.000000466 -0.000004351 0.000003110 43 1 0.000000565 -0.000003404 -0.000001728 44 1 -0.000001489 0.000000375 0.000006264 45 1 0.000000392 -0.000001520 -0.000001323 46 1 -0.000000068 0.000002965 -0.000000496 47 1 0.000000082 0.000000534 -0.000000683 48 1 -0.000000345 0.000005052 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000001870 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 0.000000047 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.09D-12 DEPred=-9.72D-12 R= 4.21D-01 Trust test= 4.21D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.35720169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.882093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568451 2.601291 2 9 0 -3.556835 -0.948638 1.732519 3 9 0 -6.924171 -0.956230 -1.508438 4 8 0 -0.782464 0.317873 -1.213061 5 7 0 -2.185518 1.986126 0.811779 6 7 0 1.563812 -1.043260 0.235924 7 7 0 -1.977173 2.728115 -0.296788 8 7 0 -3.799988 3.456468 0.806343 9 7 0 8.661260 0.770459 -1.745181 10 6 0 -1.503147 -0.183675 -0.114880 11 6 0 -0.863789 -1.545505 0.272729 12 6 0 -1.377440 0.813512 1.056468 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773883 -2.473133 -0.935646 15 6 0 0.492091 -1.363912 0.888197 16 6 0 -3.929420 -0.769893 0.444905 17 6 0 -3.407405 -0.218011 -1.795944 18 6 0 2.656646 -0.934455 1.064369 19 6 0 -5.260753 -0.965006 0.137143 20 6 0 -4.734536 -0.403539 -2.158104 21 6 0 -3.281060 2.423668 1.445423 22 6 0 2.397080 -1.182592 2.384949 23 6 0 -5.637963 -0.774180 -1.180000 24 6 0 3.953442 -0.572926 0.482730 25 6 0 -2.970381 3.596940 -0.251937 26 6 0 5.120796 -0.537353 1.252850 27 6 0 4.031247 -0.254690 -0.876985 28 6 0 6.331898 -0.191502 0.686086 29 6 0 5.237747 0.091820 -1.455193 30 6 0 6.396818 0.125693 -0.674842 31 6 0 7.646052 0.481583 -1.265310 32 1 0 -1.518435 -1.986330 1.025272 33 1 0 -0.334415 1.113622 1.139830 34 1 0 -1.701170 0.378211 1.996735 35 1 0 -0.098825 -2.050040 -1.675094 36 1 0 -1.754763 -2.608254 -1.388291 37 1 0 -0.394641 -3.447275 -0.632367 38 1 0 -1.022498 1.255025 -1.303294 39 1 0 -2.679154 0.066389 -2.540513 40 1 0 -5.972092 -1.251217 0.896124 41 1 0 -5.068070 -0.265293 -3.175529 42 1 0 -3.649183 1.970909 2.350791 43 1 0 3.071651 -1.160832 3.223303 44 1 0 -3.091769 4.355841 -1.006476 45 1 0 5.088256 -0.786842 2.303843 46 1 0 3.129410 -0.282582 -1.469886 47 1 0 7.228754 -0.167738 1.287752 48 1 0 5.289358 0.337008 -2.506103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722100 4.673628 0.000000 4 O 4.521005 4.240004 6.279422 0.000000 5 N 4.941971 3.367658 6.041167 2.975165 0.000000 6 N 2.557707 5.335708 8.665807 3.075264 4.854510 7 N 5.853844 4.486862 6.286118 2.841857 1.350139 8 N 7.008930 4.507980 5.881380 4.799398 2.183677 9 N 9.329282 12.819186 15.682575 9.469525 11.210195 10 C 3.787829 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344133 2.384609 3.809194 12 C 3.544484 2.883051 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822973 14 C 3.954013 4.145843 6.360434 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977948 4.289310 16 C 5.209063 1.352301 3.580335 3.719599 3.281986 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249318 9.920275 4.310741 5.660401 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127034 4.585652 21 C 5.786116 3.395721 5.781112 4.212469 1.339089 22 C 1.710648 5.994123 10.104227 5.030564 5.789287 23 C 7.460992 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622821 11.064996 5.108624 6.659118 25 C 6.973049 4.994425 6.159757 4.057465 2.083801 26 C 4.693866 8.700605 12.364521 6.454503 7.742397 27 C 4.962488 8.054196 10.996002 4.859278 6.820656 28 C 6.064790 9.972730 13.458236 7.381082 8.792283 29 C 6.276922 9.412159 12.207108 6.029318 7.989519 30 C 6.749112 10.296834 13.390824 7.201993 8.906612 31 C 8.172087 11.684913 14.643012 8.430267 10.160596 32 H 2.789243 2.394176 6.058281 3.295624 4.033731 33 H 3.239398 3.871458 7.397465 2.523898 2.072549 34 H 3.183844 2.296483 6.430141 3.339229 2.055263 35 H 4.385293 4.978227 6.914444 2.507558 5.179716 36 H 4.821293 3.967523 5.428296 3.088412 5.112160 37 H 3.909532 4.672831 7.043264 3.829354 5.900394 38 H 5.132300 4.527158 6.305670 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894474 40 H 6.937034 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410788 42 H 5.647595 2.985724 5.846994 4.863297 2.123937 43 H 2.442975 6.797374 11.061089 6.059877 6.584574 44 H 7.926607 5.987978 6.569427 4.656259 3.121360 45 H 4.423411 8.665460 12.603990 6.932126 7.926121 46 H 4.890314 7.443448 10.076199 3.966014 6.213010 47 H 6.762498 10.822965 14.448034 8.406516 9.669240 48 H 7.097245 9.893126 12.322260 6.208006 8.342763 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588684 10.913593 13.000292 0.000000 10 C 3.204402 2.955725 4.401677 10.338444 0.000000 11 C 2.479284 4.452841 5.824580 10.008107 1.553577 12 C 3.573774 2.420059 3.593955 10.422408 1.543450 13 C 4.635004 3.282227 4.147051 11.755476 1.526407 14 C 2.980256 5.376711 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073994 4.243762 12.872233 2.558087 17 C 5.433463 3.601761 4.519713 12.109183 2.540344 18 C 1.375662 6.061307 7.812483 6.845122 4.388414 19 C 6.825728 4.960779 4.704369 14.155473 3.846244 20 C 6.768293 4.568895 4.955904 13.453480 3.829488 21 C 6.079084 2.197296 1.320752 12.471249 3.520476 22 C 2.309125 6.451312 7.900412 7.753214 4.739067 23 C 7.344577 5.142715 5.022160 14.393510 4.310439 24 C 2.447950 6.832037 8.743936 5.378830 5.503002 25 C 6.506026 1.320352 1.352012 12.062911 4.057660 26 C 3.733928 7.965289 9.784189 4.820108 6.772917 27 C 2.819334 6.733117 8.828053 4.820966 5.587071 28 C 4.864441 8.861765 10.769274 3.501764 7.875884 29 C 4.200724 7.768335 9.905355 3.502154 6.878372 30 C 5.055085 8.777200 10.828795 2.586319 7.925826 31 C 6.447673 9.929320 12.006394 1.159471 9.245209 32 H 3.318539 4.917750 5.905714 10.904196 2.133013 33 H 3.012051 2.714611 4.196466 9.453212 2.150165 34 H 3.972548 3.295220 3.911232 11.024325 2.194048 35 H 2.725795 5.315889 7.083626 9.203218 2.808862 36 H 4.012507 5.451392 6.766107 10.956121 2.750176 37 H 3.220055 6.383765 7.831216 10.051715 3.485351 38 H 3.786859 2.023475 4.124484 9.705938 1.926969 39 H 5.190634 3.551318 4.893909 11.390051 2.707253 40 H 7.567625 5.763462 5.185402 15.006620 4.704598 41 H 7.498340 5.176995 5.595967 13.842441 4.699245 42 H 6.382257 3.221592 2.148243 13.029393 3.915001 43 H 3.348409 7.280493 8.624417 7.723953 5.746920 44 H 7.236593 2.096538 2.144005 12.309928 4.891407 45 H 4.094355 8.308941 9.962382 5.620154 7.047030 46 H 2.437112 6.042984 8.196235 5.637911 4.827672 47 H 5.827903 9.779869 11.618940 3.482954 8.843853 48 H 4.827374 7.962471 10.164621 3.483763 7.219916 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874828 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842442 4.483204 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396510 5.859854 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853589 5.815360 20 C 4.711233 4.804662 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471722 6.136363 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158045 6.496367 24 C 4.918915 5.538023 6.991662 5.288684 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156189 26 C 6.147541 6.640066 8.275348 6.579057 4.716045 27 C 5.191283 5.842362 7.011923 5.292844 4.107538 28 C 7.333628 7.783389 9.376163 7.637276 5.959761 29 C 6.549449 7.112664 8.277432 6.556570 5.489252 30 C 7.510472 7.994349 9.381572 7.631570 6.287115 31 C 8.882119 9.323317 10.679014 8.929407 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519313 1.086965 2.718532 36 H 2.163852 4.222286 2.680270 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735698 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465170 41 H 5.586180 5.717899 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328004 7.129710 5.814389 3.485412 44 H 6.436314 4.443282 4.780872 7.211968 7.010663 45 H 6.334653 6.776600 8.535241 6.906702 4.843738 46 H 4.536223 5.281628 6.177586 4.507729 3.699363 47 H 8.271503 8.665041 10.352890 8.619776 6.853693 48 H 7.009064 7.573979 8.532554 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408846 4.183406 6.832169 4.136893 4.805320 22 C 6.630135 7.218194 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885413 7.713650 1.466523 9.229006 9.082052 25 C 4.524884 4.138695 7.343679 5.119428 4.769649 26 C 9.089183 9.062413 2.503048 10.450083 10.429769 27 C 8.086102 7.495290 2.473957 9.374127 8.860156 28 C 10.280436 10.050632 3.768629 11.631389 11.428051 29 C 9.401589 8.657411 3.750136 10.671031 10.009290 30 C 10.425310 9.874096 4.258832 11.736605 11.242205 31 C 11.767861 11.088278 5.685661 13.063119 12.444254 32 H 2.762135 3.828109 4.305725 3.979550 4.793997 33 H 4.117597 4.453681 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645745 4.234731 5.203377 35 H 4.561428 3.783865 4.042501 5.577365 4.943083 36 H 3.386637 2.934394 5.317675 4.161632 3.785819 37 H 4.563283 4.567144 4.301573 5.516598 5.516057 38 H 3.950530 2.846106 4.892417 4.996619 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350064 4.695236 7.061126 4.014597 5.210195 43 H 7.542369 8.249844 2.210084 8.887727 9.511550 44 H 5.392709 4.652204 8.082072 5.858648 5.164942 45 H 9.207302 9.450295 2.733279 10.574891 10.795514 46 H 7.330142 6.545261 2.659115 8.569894 7.894930 47 H 11.206151 11.074276 4.641329 12.567709 12.451901 48 H 9.742666 8.743343 4.614766 10.953850 10.057234 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889511 2.532270 9.736542 0.000000 25 C 2.086654 7.655503 5.204228 8.115840 0.000000 26 C 8.910438 3.019372 11.032939 1.398951 9.209989 27 C 8.126316 3.764534 9.687895 1.398626 8.015518 28 C 9.991230 4.398999 12.128454 2.417414 10.087843 29 C 9.296298 4.943703 10.913605 2.418031 9.005946 30 C 10.170424 5.203059 12.078945 2.792512 9.998640 31 C 11.424602 6.606479 13.343511 4.219360 11.110401 32 H 4.767751 4.222082 4.827323 5.677456 5.908664 33 H 3.239185 3.779416 6.088763 4.654240 3.879716 34 H 2.642705 4.402552 5.188256 5.930557 4.126456 35 H 6.314927 4.844167 5.705698 4.822753 6.493042 36 H 5.973253 5.788579 4.299588 6.342467 6.424442 37 H 6.864153 4.693260 5.910818 5.330211 7.510002 38 H 3.744633 5.589152 5.043352 5.593860 3.222447 39 H 4.669769 7.182498 3.363347 7.317107 4.217485 40 H 4.587827 8.500844 2.156269 9.957269 5.816609 41 H 5.637119 9.353546 2.136792 9.739876 5.278687 42 H 1.077124 6.819313 4.894615 8.231687 3.143079 43 H 7.507758 1.076270 9.767086 2.938355 8.439185 44 H 3.127448 8.503144 5.729776 8.726138 1.077030 45 H 9.004983 2.721328 11.277815 2.156389 9.523192 46 H 7.544332 4.025677 8.785929 2.139168 7.330862 47 H 10.825730 5.057553 13.115258 3.397044 10.980246 48 H 9.665442 5.881908 11.063437 3.397907 9.161425 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116872 8.060037 7.491155 8.366735 33 H 5.700686 4.999883 6.808008 6.231149 7.041203 34 H 6.923210 6.443557 8.159201 7.755410 8.531031 35 H 6.172967 4.573593 7.098137 5.754557 6.922983 36 H 7.650984 6.267264 8.691249 7.496003 8.627383 37 H 6.514732 5.462684 7.588459 6.702688 7.674100 38 H 6.891048 5.291627 7.754819 6.369206 7.531041 39 H 8.694442 6.920975 9.574785 7.990988 9.265933 40 H 11.121556 10.208024 12.351327 11.532256 12.544072 41 H 11.112945 9.385147 12.036478 10.454518 11.740952 42 H 9.187458 8.623273 10.347428 9.848555 10.652765 43 H 2.910396 4.307468 4.243381 5.305604 5.282747 44 H 9.823142 8.485936 10.599462 9.368248 10.394105 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358949 3.320350 0.000000 34 H 9.900614 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684681 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971581 2.478920 4.893474 4.822192 1.768347 38 H 8.703069 4.021760 2.542107 3.481320 3.451791 39 H 10.411935 4.275014 4.487696 4.651914 3.447654 40 H 13.897058 4.515764 6.118435 4.701825 6.461001 41 H 12.878496 5.762691 6.552192 6.205033 5.489082 42 H 11.953100 4.685811 3.631674 2.541024 6.706775 43 H 6.615914 5.155742 4.595138 5.162649 5.902280 44 H 11.418304 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835341 5.862769 6.895503 6.658335 46 H 4.585395 5.543558 4.556105 5.982358 3.686126 47 H 2.667186 8.938092 7.672373 8.974645 8.124958 48 H 2.667297 8.013398 6.747057 8.315330 5.951563 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055459 4.604982 2.384969 0.000000 40 H 4.984573 6.186026 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709914 2.494029 4.285751 42 H 6.207922 6.989134 4.556787 5.337885 4.230137 43 H 6.830527 5.666497 6.564183 8.234040 9.338802 44 H 7.101548 8.264567 3.739658 4.574157 6.584469 45 H 7.986006 6.764716 7.383899 9.193935 11.159239 46 H 5.410227 4.809954 4.430613 5.916709 9.453761 47 H 9.686119 8.518120 8.764755 10.624362 13.251024 48 H 7.716457 7.080927 6.490688 7.973180 11.870883 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392406 7.465835 0.000000 44 H 5.474069 4.155701 9.290450 0.000000 45 H 11.551904 9.162437 2.247659 10.213629 0.000000 46 H 8.373064 8.100934 4.775006 7.773853 4.281633 47 H 13.082136 11.137028 4.691919 11.499541 2.448972 48 H 10.396500 10.303231 6.323594 9.415051 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650379267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252184442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3319 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3321 2784. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003422 -0.000002019 2 9 0.000000446 -0.000003472 -0.000000857 3 9 0.000000164 -0.000000138 -0.000000610 4 8 -0.000000197 0.000001346 0.000000634 5 7 -0.000000744 -0.000001777 0.000002877 6 7 0.000000272 0.000000124 -0.000001376 7 7 -0.000000548 0.000000307 0.000004269 8 7 -0.000000629 -0.000001916 0.000005530 9 7 -0.000000363 0.000005104 0.000000472 10 6 0.000000049 -0.000000277 -0.000000019 11 6 0.000000531 -0.000000676 -0.000001892 12 6 -0.000000184 -0.000001926 0.000001321 13 6 0.000000108 -0.000000294 -0.000000158 14 6 0.000000682 0.000001052 -0.000003150 15 6 0.000000499 -0.000000905 -0.000001779 16 6 0.000000265 -0.000001852 -0.000000560 17 6 -0.000000147 0.000001362 0.000000042 18 6 0.000000375 -0.000000665 -0.000001479 19 6 0.000000229 -0.000001853 -0.000000777 20 6 -0.000000065 0.000001427 -0.000000033 21 6 -0.000000977 -0.000003171 0.000003633 22 6 0.000000481 -0.000002362 -0.000001650 23 6 0.000000111 -0.000000184 -0.000000489 24 6 0.000000196 0.000000570 -0.000000971 25 6 -0.000001585 -0.000001272 0.000004717 26 6 0.000000200 -0.000000092 -0.000001010 27 6 -0.000000003 0.000002454 -0.000000486 28 6 0.000000083 0.000001054 -0.000000691 29 6 -0.000000146 0.000003641 -0.000000121 30 6 -0.000000067 0.000002948 -0.000000245 31 6 -0.000000440 0.000004071 0.000000252 32 1 0.000000664 -0.000001870 -0.000002431 33 1 -0.000000286 -0.000001668 0.000001668 34 1 -0.000000021 -0.000003229 0.000000819 35 1 0.000000474 0.000002228 -0.000002632 36 1 0.000000675 0.000001322 -0.000003268 37 1 0.000001003 0.000000729 -0.000004508 38 1 -0.000000548 0.000001417 0.000001942 39 1 -0.000000256 0.000002597 0.000000443 40 1 0.000000435 -0.000003101 -0.000001082 41 1 -0.000000189 0.000002701 0.000000192 42 1 -0.000000467 -0.000004349 0.000003102 43 1 0.000000609 -0.000003404 -0.000001640 44 1 -0.000001464 0.000000404 0.000006303 45 1 0.000000402 -0.000001544 -0.000001331 46 1 -0.000000058 0.000002991 -0.000000491 47 1 0.000000125 0.000000504 -0.000000655 48 1 -0.000000348 0.000005068 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000057 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= -1.46D-11 DEPred=-6.88D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.64896031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.761006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744623 -1.568439 2.601302 2 9 0 -3.556839 -0.948637 1.732519 3 9 0 -6.924163 -0.956243 -1.508450 4 8 0 -0.782460 0.317874 -1.213053 5 7 0 -2.185523 1.986130 0.811777 6 7 0 1.563812 -1.043257 0.235931 7 7 0 -1.977170 2.728120 -0.296788 8 7 0 -3.799995 3.456469 0.806327 9 7 0 8.661255 0.770453 -1.745193 10 6 0 -1.503147 -0.183672 -0.114874 11 6 0 -0.863788 -1.545500 0.272740 12 6 0 -1.377446 0.813517 1.056472 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773881 -2.473133 -0.935631 15 6 0 0.492091 -1.363904 0.888207 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407398 -0.218015 -1.795945 18 6 0 2.656647 -0.934451 1.064374 19 6 0 -5.260751 -0.965011 0.137137 20 6 0 -4.734527 -0.403547 -2.158109 21 6 0 -3.281073 2.423669 1.445411 22 6 0 2.397083 -1.182581 2.384955 23 6 0 -5.637957 -0.774189 -1.180008 24 6 0 3.953443 -0.572926 0.482731 25 6 0 -2.970385 3.596938 -0.251951 26 6 0 5.120806 -0.537394 1.252839 27 6 0 4.031237 -0.254652 -0.876976 28 6 0 6.331907 -0.191544 0.686071 29 6 0 5.237736 0.091857 -1.455187 30 6 0 6.396815 0.125690 -0.674848 31 6 0 7.646048 0.481578 -1.265320 32 1 0 -1.518434 -1.986323 1.025285 33 1 0 -0.334422 1.113629 1.139838 34 1 0 -1.701179 0.378219 1.996740 35 1 0 -0.098826 -2.050042 -1.675081 36 1 0 -1.754761 -2.608258 -1.388274 37 1 0 -0.394637 -3.447273 -0.632349 38 1 0 -1.022493 1.255026 -1.303288 39 1 0 -2.679145 0.066386 -2.540512 40 1 0 -5.972092 -1.251223 0.896115 41 1 0 -5.068058 -0.265303 -3.175536 42 1 0 -3.649202 1.970911 2.350777 43 1 0 3.071656 -1.160815 3.223309 44 1 0 -3.091769 4.355837 -1.006491 45 1 0 5.088274 -0.786917 2.303824 46 1 0 3.129393 -0.282514 -1.469867 47 1 0 7.228770 -0.167813 1.287727 48 1 0 5.289338 0.337076 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431875 0.000000 3 F 8.722106 4.673629 0.000000 4 O 4.521002 4.240003 6.279423 0.000000 5 N 4.941976 3.367660 6.041169 2.975165 0.000000 6 N 2.557707 5.335710 8.665804 3.075260 4.854514 7 N 5.853845 4.486868 6.286127 2.841859 1.350139 8 N 7.008937 4.507983 5.881381 4.799396 2.183677 9 N 9.329282 12.819188 15.682563 9.469517 11.210200 10 C 3.787830 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120853 6.344132 2.384609 3.809194 12 C 3.544488 2.883051 6.362149 2.398003 1.444952 13 C 4.969816 2.361704 4.123946 2.411269 2.822974 14 C 3.954013 4.145837 6.360427 2.804773 4.993115 15 C 1.743645 4.156820 7.804549 2.977944 4.289312 16 C 5.209070 1.352301 3.580335 3.719599 3.281988 17 C 6.196669 3.606410 3.604895 2.741759 3.626492 18 C 2.533757 6.249323 9.920273 4.310736 5.660408 19 C 6.519260 2.334272 2.339866 4.850144 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585652 21 C 5.786125 3.395722 5.781108 4.212466 1.339089 22 C 1.710648 5.994130 10.104230 5.030559 5.789292 23 C 7.460997 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622826 11.064992 5.108619 6.659126 25 C 6.973052 4.994426 6.159757 4.057461 2.083800 26 C 4.693866 8.700617 12.364523 6.454506 7.742426 27 C 4.962487 8.054190 10.995989 4.859260 6.820638 28 C 6.064791 9.972740 13.458235 7.381083 8.792309 29 C 6.276922 9.412154 12.207093 6.029300 7.989504 30 C 6.749111 10.296836 13.390815 7.201985 8.906617 31 C 8.172086 11.684915 14.643001 8.430259 10.160601 32 H 2.789244 2.394174 6.058282 3.295624 4.033730 33 H 3.239398 3.871457 7.397465 2.523898 2.072549 34 H 3.183854 2.296483 6.430140 3.339230 2.055263 35 H 4.385293 4.978221 6.914433 2.507558 5.179716 36 H 4.821292 3.967515 5.428288 3.088417 5.112161 37 H 3.909530 4.672826 7.043259 3.829355 5.900394 38 H 5.132297 4.527158 6.305672 0.971603 2.522034 39 H 6.390077 4.478773 4.486769 2.328692 3.894473 40 H 6.937042 2.573825 2.602958 5.817469 4.982537 41 H 8.298029 5.180707 2.588764 4.749504 5.410788 42 H 5.647607 2.985722 5.846986 4.863294 2.123937 43 H 2.442976 6.797383 11.061093 6.059871 6.584579 44 H 7.926609 5.987981 6.569430 4.656256 3.121360 45 H 4.423412 8.665479 12.603997 6.932135 7.926167 46 H 4.890312 7.443433 10.076179 3.965982 6.212969 47 H 6.762499 10.822980 14.448036 8.406521 9.669278 48 H 7.097244 9.893115 12.322239 6.207982 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588682 10.913589 13.000296 0.000000 10 C 3.204401 2.955727 4.401676 10.338441 0.000000 11 C 2.479283 4.452843 5.824580 10.008104 1.553577 12 C 3.573780 2.420059 3.593955 10.422414 1.543450 13 C 4.635002 3.282234 4.147050 11.755470 1.526406 14 C 2.980254 5.376714 6.881276 10.009897 2.539114 15 C 1.294938 4.924035 6.454821 8.844519 2.525885 16 C 5.503998 4.074002 4.243763 12.872229 2.558086 17 C 5.433459 3.601768 4.519711 12.109171 2.540345 18 C 1.375662 6.061307 7.812490 6.845121 4.388415 19 C 6.825727 4.960788 4.704372 14.155468 3.846243 20 C 6.768289 4.568903 4.955902 13.453466 3.829488 21 C 6.079090 2.197296 1.320752 12.471258 3.520474 22 C 2.309125 6.451311 7.900420 7.753213 4.739067 23 C 7.344574 5.142724 5.022161 14.393500 4.310438 24 C 2.447950 6.832037 8.743944 5.378830 5.503002 25 C 6.506026 1.320352 1.352013 12.062911 4.057658 26 C 3.733926 7.965311 9.784222 4.820108 6.772924 27 C 2.819334 6.733090 8.828031 4.820966 5.587060 28 C 4.864439 8.861784 10.769304 3.501764 7.875890 29 C 4.200724 7.768309 9.905334 3.502154 6.878361 30 C 5.055084 8.777198 10.828801 2.586319 7.925824 31 C 6.447672 9.929316 12.006398 1.159471 9.245207 32 H 3.318538 4.917752 5.905713 10.904194 2.133013 33 H 3.012059 2.714608 4.196467 9.453221 2.150165 34 H 3.972557 3.295220 3.911232 11.024335 2.194049 35 H 2.725793 5.315891 7.083622 9.203213 2.808861 36 H 4.012505 5.451398 6.766104 10.956116 2.750177 37 H 3.220050 6.383768 7.831214 10.051708 3.485350 38 H 3.786856 2.023476 4.124481 9.705930 1.926969 39 H 5.190629 3.551323 4.893905 11.390036 2.707253 40 H 7.567625 5.763471 5.185406 15.006617 4.704597 41 H 7.498334 5.177004 5.595964 13.842424 4.699245 42 H 6.382265 3.221592 2.148243 13.029406 3.914999 43 H 3.348409 7.280490 8.624425 7.723952 5.746920 44 H 7.236592 2.096538 2.144005 12.309924 4.891405 45 H 4.094353 8.308981 9.962437 5.620154 7.047044 46 H 2.437113 6.042931 8.196187 5.637911 4.827650 47 H 5.827901 9.779900 11.618986 3.482953 8.843863 48 H 4.827375 7.962427 10.164581 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055434 0.000000 15 C 1.500062 2.874830 3.847592 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842436 4.483205 17 C 3.537178 3.649801 1.392184 3.572269 4.870703 18 C 3.659717 4.396518 5.859854 4.258649 2.213768 19 C 4.437188 4.369027 2.443129 4.853582 5.815361 20 C 4.711232 4.804662 2.431639 4.632964 6.125347 21 C 4.792987 2.523421 3.431657 5.994500 5.375217 22 C 3.902108 4.471728 6.136364 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158039 6.496367 24 C 4.918914 5.538031 6.991660 5.288680 3.573655 25 C 5.581910 3.463647 3.998927 6.491363 6.156188 26 C 6.147539 6.640090 8.275353 6.579044 4.716044 27 C 5.191282 5.842351 7.011911 5.292850 4.107537 28 C 7.333626 7.783410 9.376166 7.637263 5.959760 29 C 6.549448 7.112655 8.277420 6.556573 5.489251 30 C 7.510470 7.994356 9.381567 7.631565 6.287114 31 C 8.882116 9.323323 10.679008 8.929402 7.695621 32 H 1.090509 2.803561 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167200 2.623854 34 H 2.715528 1.085537 2.893331 4.193910 3.012353 35 H 2.152612 4.158873 3.519307 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995154 1.088465 2.727417 38 H 3.217452 2.426806 2.678849 3.754483 3.735694 39 H 3.715924 3.897553 2.124791 3.557363 4.884525 40 H 5.154606 5.039805 3.415750 5.645330 6.465170 41 H 5.586179 5.717899 3.413973 5.322747 6.973965 42 H 4.943877 2.859311 3.756700 6.230367 5.514564 43 H 4.933716 5.328009 7.129712 5.814388 3.485412 44 H 6.436312 4.443281 4.780871 7.211966 7.010662 45 H 6.334650 6.776638 8.535253 6.906682 4.843736 46 H 4.536222 5.281598 6.177565 4.507746 3.699362 47 H 8.271501 8.665071 10.352898 8.619760 6.853692 48 H 7.009063 7.573960 8.532535 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742948 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080576 2.420807 0.000000 21 C 3.408844 4.183400 6.832180 4.136891 4.805314 22 C 6.630140 7.218193 1.368531 7.983887 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885414 7.713644 1.466523 9.229006 9.082046 25 C 4.524884 4.138690 7.343683 5.119428 4.769646 26 C 9.089191 9.062414 2.503048 10.450089 10.429768 27 C 8.086092 7.495274 2.473957 9.374117 8.860140 28 C 10.280442 10.050630 3.768628 11.631393 11.428048 29 C 9.401579 8.657394 3.750135 10.671021 10.009273 30 C 10.425308 9.874087 4.258832 11.736601 11.242195 31 C 11.767859 11.088267 5.685660 13.063115 12.444242 32 H 2.762135 3.828111 4.305725 3.979550 4.794000 33 H 4.117597 4.453681 3.625854 5.440117 5.704315 34 H 2.948121 4.201325 4.645757 4.234730 5.203377 35 H 4.561421 3.783858 4.042498 5.577356 4.943075 36 H 3.386629 2.934393 5.317672 4.161622 3.785815 37 H 4.563279 4.567143 4.301567 5.516593 5.516055 38 H 3.950531 2.846108 4.892413 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859062 8.636191 1.078875 3.402706 41 H 3.828667 2.159468 8.837175 3.391242 1.079588 42 H 3.350059 4.695228 7.061140 4.014591 5.210187 43 H 7.542374 8.249843 2.210084 8.887733 9.511551 44 H 5.392711 4.652202 8.082074 5.858652 5.164942 45 H 9.207316 9.450301 2.733278 10.574903 10.795520 46 H 7.330124 6.545237 2.659114 8.569876 7.894908 47 H 11.206162 11.074278 4.641329 12.567718 12.451901 48 H 9.742651 8.743320 4.614765 10.953833 10.057211 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761725 8.799865 0.000000 24 C 7.889522 2.532270 9.736538 0.000000 25 C 2.086654 7.655507 5.204227 8.115844 0.000000 26 C 8.910474 3.019374 11.032942 1.398951 9.210019 27 C 8.126300 3.764532 9.687882 1.398626 8.015491 28 C 9.991262 4.399000 12.128453 2.417414 10.087870 29 C 9.296285 4.943702 10.913591 2.418030 9.005921 30 C 10.170434 5.203059 12.078937 2.792512 9.998642 31 C 11.424611 6.606479 13.343501 4.219359 11.110402 32 H 4.767749 4.222083 4.827324 5.677455 5.908662 33 H 3.239187 3.779420 6.088763 4.654250 3.879717 34 H 2.642706 4.402563 5.188255 5.930570 4.126456 35 H 6.314923 4.844166 5.705688 4.822749 6.493037 36 H 5.973248 5.788577 4.299581 6.342463 6.424439 37 H 6.864151 4.693257 5.910814 5.330204 7.509999 38 H 3.744630 5.589147 5.043354 5.593855 3.222443 39 H 4.669763 7.182495 3.363348 7.317100 4.217479 40 H 4.587825 8.500850 2.156269 9.957270 5.816611 41 H 5.637113 9.353544 2.136792 9.739868 5.278683 42 H 1.077124 6.819329 4.894607 8.231702 3.143079 43 H 7.507770 1.076271 9.767090 2.938355 8.439188 44 H 3.127449 8.503145 5.729778 8.726139 1.077030 45 H 9.005038 2.721331 11.277823 2.156389 9.523243 46 H 7.544292 4.025674 8.785909 2.139168 7.330808 47 H 10.825777 5.057555 13.115262 3.397043 10.980288 48 H 9.665411 5.881906 11.063417 3.397907 9.161379 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700715 4.999871 6.808034 6.231141 7.041212 34 H 6.923237 6.443552 8.159226 7.755407 8.531042 35 H 6.172955 4.573599 7.098125 5.754561 6.922978 36 H 7.650972 6.267269 8.691238 7.496006 8.627378 37 H 6.514709 5.462694 7.588438 6.702695 7.674092 38 H 6.891058 5.291603 7.754826 6.369184 7.531034 39 H 8.694440 6.920957 9.574781 7.990969 9.265920 40 H 11.121564 10.208016 12.351333 11.532247 12.544070 41 H 11.112942 9.385129 12.036472 10.454499 11.740939 42 H 9.187497 8.623263 10.347463 9.848546 10.652779 43 H 2.910399 4.307466 4.243384 5.305603 5.282747 44 H 9.823169 8.485905 10.599486 9.368217 10.394102 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358958 3.320347 0.000000 34 H 9.900625 2.562846 1.772888 0.000000 35 H 8.158435 3.051447 4.241236 4.684683 0.000000 36 H 9.896334 2.503582 4.718173 4.514447 1.770872 37 H 8.971574 2.478920 4.893475 4.822193 1.768347 38 H 8.703061 4.021760 2.542106 3.481320 3.451791 39 H 10.411921 4.275017 4.487697 4.651914 3.447649 40 H 13.897055 4.515764 6.118435 4.701824 6.460992 41 H 12.878480 5.762693 6.552192 6.205032 5.489073 42 H 11.953114 4.685809 3.631676 2.541024 6.706770 43 H 6.615914 5.155744 4.595140 5.162659 5.902279 44 H 11.418300 6.842989 4.766719 5.174416 7.102113 45 H 4.570566 6.835337 5.862812 6.895544 6.658316 46 H 4.585395 5.543559 4.556072 5.982337 3.686145 47 H 2.667186 8.938089 7.672408 8.974678 8.124942 48 H 2.667297 8.013399 6.747037 8.315318 5.951573 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932989 4.791240 0.000000 39 H 3.055463 4.604983 2.384970 0.000000 40 H 4.984562 6.186020 5.968014 4.938623 0.000000 41 H 4.434149 6.199484 4.709916 2.494029 4.285751 42 H 6.207914 6.989131 4.556784 5.337878 4.230131 43 H 6.830526 5.666495 6.564177 8.234037 9.338810 44 H 7.101547 8.264565 3.739655 4.574152 6.584474 45 H 7.985988 6.764682 7.383919 9.193939 11.159253 46 H 5.410241 4.809982 4.430568 5.916682 9.453746 47 H 9.686103 8.518092 8.764769 10.624361 13.251034 48 H 7.716466 7.080945 6.490654 7.973154 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128128 0.000000 43 H 10.392406 7.465852 0.000000 44 H 5.474068 4.155702 9.290450 0.000000 45 H 11.551907 9.162495 2.247666 10.213677 0.000000 46 H 8.373040 8.100901 4.775003 7.773794 4.281633 47 H 13.082133 11.137077 4.691922 11.499581 2.448973 48 H 10.396474 10.303207 6.323592 9.414998 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650591370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252396509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2330 2222. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003116 -0.000002109 2 9 0.000000334 -0.000003466 -0.000000924 3 9 0.000000140 -0.000000147 -0.000000607 4 8 -0.000000272 0.000001431 0.000000626 5 7 -0.000000363 -0.000001750 0.000003132 6 7 0.000000380 0.000000230 -0.000001415 7 7 -0.000001459 -0.000000901 0.000003467 8 7 -0.000001653 -0.000002867 0.000004531 9 7 -0.000000428 0.000005096 0.000000492 10 6 0.000000043 -0.000000379 -0.000000008 11 6 0.000000412 -0.000000567 -0.000001857 12 6 -0.000000201 -0.000001815 0.000001383 13 6 -0.000000011 -0.000000246 -0.000000186 14 6 0.000000673 0.000000957 -0.000003180 15 6 0.000000454 -0.000001262 -0.000001710 16 6 0.000000220 -0.000001861 -0.000000516 17 6 -0.000000066 0.000001351 0.000000161 18 6 0.000000297 -0.000000514 -0.000001226 19 6 0.000000371 -0.000001837 -0.000000713 20 6 -0.000000105 0.000001425 -0.000000042 21 6 -0.000000371 -0.000002733 0.000003843 22 6 0.000000615 -0.000002667 -0.000001663 23 6 0.000000118 -0.000000161 -0.000000515 24 6 0.000000198 0.000000612 -0.000000918 25 6 -0.000000519 0.000000287 0.000006035 26 6 0.000000269 -0.000000103 -0.000000985 27 6 -0.000000032 0.000002466 -0.000000602 28 6 0.000000070 0.000001063 -0.000000569 29 6 -0.000000190 0.000003594 -0.000000163 30 6 -0.000000124 0.000002935 -0.000000219 31 6 -0.000000227 0.000004118 0.000000175 32 1 0.000000691 -0.000001880 -0.000002444 33 1 -0.000000305 -0.000001631 0.000001686 34 1 0.000000033 -0.000003289 0.000000737 35 1 0.000000491 0.000002244 -0.000002640 36 1 0.000000686 0.000001329 -0.000003253 37 1 0.000001004 0.000000732 -0.000004505 38 1 -0.000000522 0.000001467 0.000001902 39 1 -0.000000244 0.000002594 0.000000432 40 1 0.000000426 -0.000003101 -0.000001090 41 1 -0.000000205 0.000002706 0.000000168 42 1 -0.000000469 -0.000004340 0.000003105 43 1 0.000000578 -0.000003404 -0.000001723 44 1 -0.000001503 0.000000348 0.000006259 45 1 0.000000396 -0.000001509 -0.000001346 46 1 -0.000000063 0.000002961 -0.000000496 47 1 0.000000125 0.000000543 -0.000000668 48 1 -0.000000336 0.000005055 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000073 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.91D-12 DEPred=-1.76D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.57953124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 -0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 -0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02647 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 1.06291 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.419832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744619 -1.568454 2.601292 2 9 0 -3.556835 -0.948632 1.732521 3 9 0 -6.924172 -0.956229 -1.508433 4 8 0 -0.782464 0.317868 -1.213065 5 7 0 -2.185514 1.986127 0.811774 6 7 0 1.563811 -1.043261 0.235925 7 7 0 -1.977171 2.728112 -0.296796 8 7 0 -3.799985 3.456467 0.806336 9 7 0 8.661256 0.770469 -1.745178 10 6 0 -1.503147 -0.183676 -0.114882 11 6 0 -0.863789 -1.545506 0.272730 12 6 0 -1.377437 0.813513 1.056464 13 6 0 -2.968399 -0.395093 -0.486710 14 6 0 -0.773884 -2.473137 -0.935643 15 6 0 0.492090 -1.363913 0.888198 16 6 0 -3.929419 -0.769890 0.444907 17 6 0 -3.407405 -0.218015 -1.795944 18 6 0 2.656645 -0.934456 1.064371 19 6 0 -5.260753 -0.965002 0.137146 20 6 0 -4.734537 -0.403543 -2.158103 21 6 0 -3.281056 2.423669 1.445418 22 6 0 2.397080 -1.182596 2.384950 23 6 0 -5.637964 -0.774179 -1.179997 24 6 0 3.953441 -0.572926 0.482732 25 6 0 -2.970377 3.596940 -0.251943 26 6 0 5.120797 -0.537366 1.252848 27 6 0 4.031243 -0.254675 -0.876981 28 6 0 6.331899 -0.191513 0.686084 29 6 0 5.237742 0.091837 -1.455188 30 6 0 6.396815 0.125698 -0.674840 31 6 0 7.646049 0.481590 -1.265308 32 1 0 -1.518436 -1.986329 1.025274 33 1 0 -0.334412 1.113622 1.139824 34 1 0 -1.701166 0.378213 1.996732 35 1 0 -0.098826 -2.050046 -1.675092 36 1 0 -1.754764 -2.608258 -1.388288 37 1 0 -0.394643 -3.447279 -0.632362 38 1 0 -1.022497 1.255020 -1.303299 39 1 0 -2.679154 0.066382 -2.540514 40 1 0 -5.972092 -1.251209 0.896128 41 1 0 -5.068071 -0.265299 -3.175528 42 1 0 -3.649179 1.970912 2.350787 43 1 0 3.071651 -1.160836 3.223304 44 1 0 -3.091766 4.355839 -1.006484 45 1 0 5.088260 -0.786868 2.303838 46 1 0 3.129404 -0.282558 -1.469879 47 1 0 7.228757 -0.167758 1.287748 48 1 0 5.289351 0.337038 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722099 4.673628 0.000000 4 O 4.521008 4.240004 6.279422 0.000000 5 N 4.941974 3.367656 6.041166 2.975165 0.000000 6 N 2.557707 5.335707 8.665807 3.075264 4.854506 7 N 5.853848 4.486860 6.286115 2.841857 1.350139 8 N 7.008932 4.507976 5.881376 4.799397 2.183677 9 N 9.329282 12.819183 15.682573 9.469522 11.210186 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384610 3.809193 12 C 3.544486 2.883050 6.362149 2.398003 1.444952 13 C 4.969812 2.361704 4.123946 2.411269 2.822972 14 C 3.954012 4.145844 6.360435 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977949 4.289309 16 C 5.209063 1.352301 3.580335 3.719599 3.281984 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249316 9.920274 4.310742 5.660399 19 C 6.519253 2.334272 2.339866 4.850144 4.315249 20 C 7.350510 4.101348 2.349901 4.127034 4.585652 21 C 5.786118 3.395718 5.781111 4.212469 1.339089 22 C 1.710648 5.994122 10.104227 5.030567 5.789288 23 C 7.460991 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622819 11.064996 5.108624 6.659114 25 C 6.973051 4.994423 6.159758 4.057466 2.083800 26 C 4.693866 8.700605 12.364522 6.454506 7.742400 27 C 4.962488 8.054191 10.996000 4.859272 6.820642 28 C 6.064791 9.972729 13.458236 7.381084 8.792283 29 C 6.276922 9.412154 12.207106 6.029311 7.989505 30 C 6.749112 10.296830 13.390823 7.201990 8.906604 31 C 8.172087 11.684909 14.643010 8.430264 10.160587 32 H 2.789242 2.394176 6.058280 3.295624 4.033730 33 H 3.239403 3.871458 7.397465 2.523898 2.072549 34 H 3.183845 2.296483 6.430141 3.339229 2.055263 35 H 4.385292 4.978229 6.914446 2.507558 5.179716 36 H 4.821291 3.967526 5.428297 3.088411 5.112160 37 H 3.909529 4.672832 7.043265 3.829354 5.900394 38 H 5.132304 4.527158 6.305670 0.971603 2.522035 39 H 6.390077 4.478773 4.486769 2.328691 3.894475 40 H 6.937034 2.573825 2.602957 5.817468 4.982532 41 H 8.298026 5.180707 2.588764 4.749503 5.410788 42 H 5.647595 2.985720 5.846992 4.863296 2.123937 43 H 2.442975 6.797374 11.061089 6.059880 6.584576 44 H 7.926610 5.987976 6.569426 4.656260 3.121360 45 H 4.423411 8.665462 12.603992 6.932131 7.926131 46 H 4.890313 7.443441 10.076195 3.966003 6.212988 47 H 6.762499 10.822965 14.448035 8.406519 9.669244 48 H 7.097245 9.893119 12.322256 6.207997 8.342743 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588683 10.913584 13.000282 0.000000 10 C 3.204400 2.955724 4.401676 10.338440 0.000000 11 C 2.479284 4.452841 5.824579 10.008106 1.553577 12 C 3.573770 2.420059 3.593955 10.422400 1.543450 13 C 4.635003 3.282226 4.147049 11.755474 1.526407 14 C 2.980258 5.376710 6.881278 10.009905 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525886 16 C 5.503998 4.073992 4.243758 12.872230 2.558087 17 C 5.433462 3.601760 4.519712 12.109181 2.540344 18 C 1.375662 6.061306 7.812481 6.845122 4.388413 19 C 6.825728 4.960776 4.704365 14.155470 3.846244 20 C 6.768293 4.568893 4.955902 13.453478 3.829488 21 C 6.079080 2.197296 1.320752 12.471239 3.520476 22 C 2.309125 6.451315 7.900414 7.753214 4.739068 23 C 7.344577 5.142713 5.022157 14.393508 4.310439 24 C 2.447950 6.832034 8.743932 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062901 4.057661 26 C 3.733927 7.965294 9.784193 4.820108 6.772918 27 C 2.819334 6.733103 8.828038 4.820966 5.587065 28 C 4.864441 8.861767 10.769275 3.501764 7.875884 29 C 4.200724 7.768320 9.905339 3.502154 6.878366 30 C 5.055085 8.777194 10.828788 2.586319 7.925823 31 C 6.447672 9.929312 12.006385 1.159471 9.245206 32 H 3.318539 4.917750 5.905712 10.904196 2.133013 33 H 3.012047 2.714611 4.196467 9.453203 2.150165 34 H 3.972544 3.295220 3.911232 11.024316 2.194048 35 H 2.725796 5.315889 7.083626 9.203220 2.808863 36 H 4.012508 5.451391 6.766106 10.956123 2.750176 37 H 3.220058 6.383765 7.831214 10.051720 3.485351 38 H 3.786859 2.023475 4.124484 9.705933 1.926969 39 H 5.190634 3.551318 4.893909 11.390049 2.707253 40 H 7.567625 5.763459 5.185396 15.006617 4.704598 41 H 7.498340 5.176994 5.595965 13.842440 4.699245 42 H 6.382253 3.221592 2.148243 13.029383 3.915001 43 H 3.348409 7.280497 8.624419 7.723953 5.746921 44 H 7.236591 2.096538 2.144005 12.309918 4.891407 45 H 4.094355 8.308953 9.962394 5.620154 7.047034 46 H 2.437112 6.042960 8.196212 5.637911 4.827662 47 H 5.827902 9.779876 11.618946 3.482953 8.843855 48 H 4.827374 7.962448 10.164598 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874827 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842444 4.483204 17 C 3.537178 3.649801 1.392184 3.572272 4.870705 18 C 3.659718 4.396508 5.859853 4.258652 2.213768 19 C 4.437190 4.369027 2.443129 4.853590 5.815360 20 C 4.711232 4.804662 2.431639 4.632969 6.125348 21 C 4.792988 2.523421 3.431660 5.994504 5.375213 22 C 3.902108 4.471723 6.136363 4.769365 2.429430 23 C 5.049565 5.067012 2.784050 5.158046 6.496367 24 C 4.918915 5.538019 6.991660 5.288685 3.573656 25 C 5.581912 3.463648 3.998931 6.491368 6.156189 26 C 6.147541 6.640067 8.275349 6.579055 4.716045 27 C 5.191283 5.842350 7.011919 5.292849 4.107537 28 C 7.333628 7.783388 9.376163 7.637275 5.959760 29 C 6.549449 7.112652 8.277427 6.556575 5.489252 30 C 7.510472 7.994342 9.381570 7.631572 6.287114 31 C 8.882118 9.323309 10.679011 8.929409 7.695622 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715526 1.085537 2.893332 4.193909 3.012346 35 H 2.152612 4.158872 3.519314 1.086965 2.718532 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995157 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735699 39 H 3.715922 3.897554 2.124791 3.557362 4.884527 40 H 5.154609 5.039805 3.415750 5.645339 6.465169 41 H 5.586179 5.717899 3.413973 5.322751 6.973967 42 H 4.943877 2.859310 3.756705 6.230370 5.514557 43 H 4.933716 5.328005 7.129710 5.814388 3.485412 44 H 6.436314 4.443282 4.780872 7.211969 7.010664 45 H 6.334653 6.776607 8.535244 6.906697 4.843738 46 H 4.536223 5.281609 6.177579 4.507738 3.699362 47 H 8.271503 8.665043 10.352892 8.619774 6.853693 48 H 7.009064 7.573963 8.532547 6.864854 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617179 6.742951 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080580 2.420807 0.000000 21 C 3.408844 4.183406 6.832166 4.136891 4.805320 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594383 1.383318 1.382115 24 C 7.885412 7.713649 1.466523 9.229005 9.082052 25 C 4.524883 4.138697 7.343678 5.119427 4.769651 26 C 9.089184 9.062414 2.503048 10.450083 10.429770 27 C 8.086097 7.495286 2.473957 9.374124 8.860153 28 C 10.280435 10.050633 3.768628 11.631389 11.428051 29 C 9.401584 8.657407 3.750136 10.671028 10.009288 30 C 10.425307 9.874095 4.258832 11.736603 11.242204 31 C 11.767859 11.088276 5.685661 13.063117 12.444253 32 H 2.762135 3.828107 4.305725 3.979549 4.793996 33 H 4.117597 4.453681 3.625844 5.440117 5.704315 34 H 2.948121 4.201325 4.645741 4.234731 5.203378 35 H 4.561430 3.783866 4.042501 5.577367 4.943085 36 H 3.386640 2.934394 5.317675 4.161634 3.785820 37 H 4.563285 4.567144 4.301574 5.516599 5.516058 38 H 3.950529 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350061 4.695235 7.061122 4.014594 5.210195 43 H 7.542368 8.249844 2.210084 8.887726 9.511551 44 H 5.392707 4.652205 8.082072 5.858646 5.164943 45 H 9.207304 9.450298 2.733279 10.574892 10.795517 46 H 7.330136 6.545255 2.659115 8.569889 7.894926 47 H 11.206152 11.074278 4.641329 12.567710 12.451903 48 H 9.742660 8.743338 4.614766 10.953845 10.057230 21 22 23 24 25 21 C 0.000000 22 C 6.791840 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889506 2.532270 9.736541 0.000000 25 C 2.086653 7.655505 5.204228 8.115836 0.000000 26 C 8.910441 3.019373 11.032940 1.398951 9.209993 27 C 8.126301 3.764533 9.687893 1.398626 8.015503 28 C 9.991230 4.398999 12.128454 2.417414 10.087845 29 C 9.296283 4.943703 10.913602 2.418031 9.005929 30 C 10.170416 5.203059 12.078944 2.792512 9.998632 31 C 11.424593 6.606479 13.343509 4.219359 11.110391 32 H 4.767750 4.222082 4.827322 5.677456 5.908664 33 H 3.239185 3.779418 6.088763 4.654235 3.879716 34 H 2.642705 4.402551 5.188256 5.930552 4.126456 35 H 6.314927 4.844167 5.705700 4.822754 6.493043 36 H 5.973253 5.788578 4.299590 6.342468 6.424444 37 H 6.864152 4.693259 5.910819 5.330214 7.510003 38 H 3.744633 5.589156 5.043351 5.593859 3.222448 39 H 4.669770 7.182499 3.363347 7.317107 4.217488 40 H 4.587824 8.500843 2.156269 9.957268 5.816607 41 H 5.637120 9.353546 2.136792 9.739876 5.278689 42 H 1.077124 6.819313 4.894613 8.231682 3.143079 43 H 7.507759 1.076271 9.767086 2.938355 8.439187 44 H 3.127448 8.503147 5.729775 8.726135 1.077030 45 H 9.004992 2.721329 11.277817 2.156389 9.523204 46 H 7.544310 4.025676 8.785925 2.139168 7.330839 47 H 10.825735 5.057554 13.115259 3.397043 10.980252 48 H 9.665421 5.881907 11.063433 3.397907 9.161400 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060036 7.491156 8.366735 33 H 5.700688 4.999868 6.808007 6.231135 7.041195 34 H 6.923209 6.443545 8.159198 7.755399 8.531023 35 H 6.172965 4.573599 7.098135 5.754562 6.922985 36 H 7.650982 6.267269 8.691248 7.496008 8.627384 37 H 6.514729 5.462694 7.588458 6.702697 7.674104 38 H 6.891052 5.291617 7.754821 6.369196 7.531038 39 H 8.694444 6.920972 9.574787 7.990985 9.265931 40 H 11.121556 10.208021 12.351327 11.532252 12.544069 41 H 11.112947 9.385145 12.036479 10.454516 11.740952 42 H 9.187459 8.623259 10.347427 9.848540 10.652757 43 H 2.910397 4.307468 4.243382 5.305604 5.282747 44 H 9.823147 8.485921 10.599465 9.368231 10.394097 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358940 3.320351 0.000000 34 H 9.900606 2.562847 1.772888 0.000000 35 H 8.158443 3.051447 4.241232 4.684681 0.000000 36 H 9.896341 2.503582 4.718171 4.514448 1.770872 37 H 8.971586 2.478920 4.893474 4.822192 1.768347 38 H 8.703064 4.021760 2.542107 3.481320 3.451792 39 H 10.411934 4.275013 4.487696 4.651915 3.447654 40 H 13.897055 4.515764 6.118435 4.701825 6.461004 41 H 12.878495 5.762689 6.552192 6.205033 5.489083 42 H 11.953091 4.685809 3.631674 2.541023 6.706774 43 H 6.615914 5.155742 4.595141 5.162648 5.902279 44 H 11.418294 6.842989 4.766719 5.174416 7.102119 45 H 4.570566 6.835340 5.862778 6.895508 6.658330 46 H 4.585395 5.543559 4.556083 5.982342 3.686136 47 H 2.667186 8.938092 7.672376 8.974646 8.124955 48 H 2.667297 8.013399 6.747038 8.315315 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932983 4.791240 0.000000 39 H 3.055458 4.604981 2.384969 0.000000 40 H 4.984575 6.186028 5.968011 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207921 6.989133 4.556787 5.337885 4.230133 43 H 6.830526 5.666496 6.564187 8.234041 9.338801 44 H 7.101548 8.264568 3.739659 4.574160 6.584467 45 H 7.986002 6.764709 7.383908 9.193939 11.159240 46 H 5.410234 4.809969 4.430596 5.916703 9.453756 47 H 9.686116 8.518116 8.764760 10.624365 13.251024 48 H 7.716464 7.080940 6.490673 7.973175 11.870878 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392407 7.465835 0.000000 44 H 5.474071 4.155701 9.290453 0.000000 45 H 11.551907 9.162445 2.247661 10.213642 0.000000 46 H 8.373061 8.100914 4.775005 7.773829 4.281633 47 H 13.082138 11.137031 4.691920 11.499549 2.448972 48 H 10.396497 10.303211 6.323593 9.415026 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652641045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254446183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2808 2620. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003537 -0.000001975 2 9 0.000000473 -0.000003480 -0.000000794 3 9 0.000000137 -0.000000138 -0.000000616 4 8 -0.000000180 0.000001357 0.000000663 5 7 -0.000000774 -0.000001875 0.000002694 6 7 0.000000275 0.000000107 -0.000001360 7 7 -0.000000262 0.000000644 0.000004956 8 7 -0.000000295 -0.000001299 0.000005908 9 7 -0.000000439 0.000005087 0.000000502 10 6 -0.000000021 -0.000000262 0.000000017 11 6 0.000000515 -0.000000677 -0.000001912 12 6 -0.000000248 -0.000001841 0.000001312 13 6 0.000000081 -0.000000341 -0.000000213 14 6 0.000000676 0.000001076 -0.000003145 15 6 0.000000487 -0.000000800 -0.000001818 16 6 0.000000313 -0.000001826 -0.000000741 17 6 -0.000000109 0.000001357 0.000000138 18 6 0.000000393 -0.000000742 -0.000001516 19 6 0.000000197 -0.000001860 -0.000000774 20 6 -0.000000026 0.000001435 -0.000000032 21 6 -0.000000954 -0.000003518 0.000003418 22 6 0.000000454 -0.000002241 -0.000001668 23 6 0.000000126 -0.000000200 -0.000000448 24 6 0.000000167 0.000000543 -0.000000992 25 6 -0.000002112 -0.000001856 0.000004051 26 6 0.000000177 -0.000000079 -0.000001032 27 6 -0.000000026 0.000002439 -0.000000434 28 6 0.000000095 0.000001026 -0.000000580 29 6 -0.000000279 0.000003639 -0.000000190 30 6 -0.000000183 0.000002911 -0.000000154 31 6 -0.000000144 0.000004146 0.000000120 32 1 0.000000679 -0.000001871 -0.000002437 33 1 -0.000000295 -0.000001693 0.000001675 34 1 -0.000000014 -0.000003209 0.000000814 35 1 0.000000475 0.000002221 -0.000002637 36 1 0.000000685 0.000001322 -0.000003267 37 1 0.000001007 0.000000722 -0.000004509 38 1 -0.000000526 0.000001377 0.000001928 39 1 -0.000000288 0.000002590 0.000000456 40 1 0.000000431 -0.000003103 -0.000001083 41 1 -0.000000199 0.000002701 0.000000178 42 1 -0.000000488 -0.000004350 0.000003124 43 1 0.000000605 -0.000003400 -0.000001628 44 1 -0.000001467 0.000000457 0.000006316 45 1 0.000000413 -0.000001543 -0.000001318 46 1 -0.000000030 0.000002997 -0.000000492 47 1 0.000000135 0.000000507 -0.000000665 48 1 -0.000000326 0.000005077 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000001885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000888 RMS 0.000000104 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= 2.00D-11 DEPred=-2.42D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.27084423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.69349. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 -0.00000 -0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 -0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 0.00000 -0.00000 2.61409 R35 2.03878 0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 -0.00000 0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 -0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 -0.00000 -0.00000 0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 -0.00000 2.04160 R51 2.69635 0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.335415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568424 2.601307 2 9 0 -3.556844 -0.948638 1.732517 3 9 0 -6.924159 -0.956244 -1.508460 4 8 0 -0.782457 0.317875 -1.213048 5 7 0 -2.185527 1.986130 0.811779 6 7 0 1.563814 -1.043260 0.235933 7 7 0 -1.977172 2.728119 -0.296786 8 7 0 -3.800003 3.456464 0.806323 9 7 0 8.661254 0.770448 -1.745201 10 6 0 -1.503147 -0.183672 -0.114870 11 6 0 -0.863787 -1.545500 0.272746 12 6 0 -1.377449 0.813518 1.056476 13 6 0 -2.968395 -0.395093 -0.486709 14 6 0 -0.773881 -2.473134 -0.935624 15 6 0 0.492092 -1.363902 0.888211 16 6 0 -3.929421 -0.769896 0.444901 17 6 0 -3.407394 -0.218015 -1.795946 18 6 0 2.656649 -0.934448 1.064376 19 6 0 -5.260751 -0.965013 0.137131 20 6 0 -4.734522 -0.403547 -2.158114 21 6 0 -3.281079 2.423666 1.445409 22 6 0 2.397085 -1.182570 2.384959 23 6 0 -5.637955 -0.774189 -1.180015 24 6 0 3.953444 -0.572926 0.482731 25 6 0 -2.970385 3.596939 -0.251949 26 6 0 5.120810 -0.537407 1.252834 27 6 0 4.031234 -0.254641 -0.876974 28 6 0 6.331911 -0.191558 0.686064 29 6 0 5.237732 0.091866 -1.455187 30 6 0 6.396815 0.125687 -0.674852 31 6 0 7.646047 0.481574 -1.265326 32 1 0 -1.518433 -1.986321 1.025291 33 1 0 -0.334426 1.113630 1.139844 34 1 0 -1.701184 0.378219 1.996742 35 1 0 -0.098828 -2.050043 -1.675077 36 1 0 -1.754762 -2.608262 -1.388265 37 1 0 -0.394633 -3.447273 -0.632341 38 1 0 -1.022491 1.255027 -1.303283 39 1 0 -2.679139 0.066386 -2.540511 40 1 0 -5.972094 -1.251225 0.896108 41 1 0 -5.068051 -0.265303 -3.175541 42 1 0 -3.649211 1.970907 2.350774 43 1 0 3.071657 -1.160798 3.223312 44 1 0 -3.091768 4.355838 -1.006490 45 1 0 5.088281 -0.786940 2.303817 46 1 0 3.129388 -0.282494 -1.469862 47 1 0 7.228777 -0.167836 1.287717 48 1 0 5.289332 0.337094 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431880 0.000000 3 F 8.722109 4.673629 0.000000 4 O 4.520996 4.240003 6.279422 0.000000 5 N 4.941969 3.367660 6.041167 2.975165 0.000000 6 N 2.557707 5.335714 8.665804 3.075259 4.854519 7 N 5.853837 4.486867 6.286125 2.841858 1.350139 8 N 7.008931 4.507981 5.881374 4.799394 2.183677 9 N 9.329282 12.819193 15.682558 9.469514 11.210205 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822973 14 C 3.954016 4.145835 6.360426 2.804776 4.993115 15 C 1.743646 4.156824 7.804550 2.977942 4.289312 16 C 5.209072 1.352301 3.580335 3.719599 3.281987 17 C 6.196668 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249328 9.920274 4.310733 5.660411 19 C 6.519264 2.334272 2.339866 4.850144 4.315251 20 C 7.350515 4.101348 2.349901 4.127034 4.585651 21 C 5.786119 3.395720 5.781104 4.212465 1.339089 22 C 1.710648 5.994136 10.104233 5.030554 5.789290 23 C 7.461000 3.583894 1.339904 4.976902 4.848284 24 C 3.971890 7.622831 11.064991 5.108616 6.659130 25 C 6.973044 4.994428 6.159758 4.057462 2.083800 26 C 4.693867 8.700626 12.364524 6.454506 7.742437 27 C 4.962487 8.054191 10.995984 4.859253 6.820635 28 C 6.064791 9.972748 13.458235 7.381083 8.792319 29 C 6.276921 9.412156 12.207087 6.029295 7.989503 30 C 6.749111 10.296841 13.390812 7.201982 8.906622 31 C 8.172086 11.684920 14.642997 8.430256 10.160606 32 H 2.789246 2.394175 6.058286 3.295625 4.033729 33 H 3.239389 3.871459 7.397464 2.523898 2.072549 34 H 3.183849 2.296484 6.430140 3.339230 2.055263 35 H 4.385297 4.978219 6.914427 2.507559 5.179715 36 H 4.821294 3.967510 5.428286 3.088422 5.112161 37 H 3.909535 4.672826 7.043261 3.829356 5.900394 38 H 5.132290 4.527159 6.305672 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328692 3.894472 40 H 6.937047 2.573825 2.602958 5.817469 4.982536 41 H 8.298029 5.180707 2.588763 4.749503 5.410786 42 H 5.647603 2.985719 5.846980 4.863293 2.123937 43 H 2.442976 6.797389 11.061096 6.059865 6.584575 44 H 7.926600 5.987982 6.569430 4.656257 3.121360 45 H 4.423413 8.665490 12.604001 6.932137 7.926183 46 H 4.890310 7.443432 10.076172 3.965971 6.212959 47 H 6.762500 10.822990 14.448038 8.406522 9.669292 48 H 7.097243 9.893114 12.322230 6.207975 8.342726 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024485 2.251677 0.000000 9 N 7.588682 10.913592 13.000303 0.000000 10 C 3.204403 2.955727 4.401675 10.338442 0.000000 11 C 2.479283 4.452843 5.824578 10.008104 1.553577 12 C 3.573785 2.420059 3.593955 10.422419 1.543450 13 C 4.635003 3.282232 4.147047 11.755469 1.526406 14 C 2.980252 5.376714 6.881274 10.009896 2.539114 15 C 1.294938 4.924035 6.454821 8.844519 2.525885 16 C 5.504000 4.074001 4.243759 12.872230 2.558087 17 C 5.433458 3.601766 4.519706 12.109166 2.540344 18 C 1.375662 6.061308 7.812494 6.845121 4.388415 19 C 6.825729 4.960786 4.704366 14.155467 3.846244 20 C 6.768288 4.568901 4.955895 13.453460 3.829487 21 C 6.079095 2.197296 1.320752 12.471265 3.520473 22 C 2.309125 6.451307 7.900419 7.753214 4.739066 23 C 7.344574 5.142722 5.022155 14.393496 4.310438 24 C 2.447950 6.832039 8.743949 5.378830 5.503002 25 C 6.506030 1.320352 1.352013 12.062914 4.057659 26 C 3.733925 7.965320 9.784236 4.820108 6.772928 27 C 2.819334 6.733084 8.828027 4.820966 5.587057 28 C 4.864439 8.861793 10.769318 3.501764 7.875893 29 C 4.200724 7.768305 9.905332 3.502154 6.878359 30 C 5.055084 8.777201 10.828807 2.586319 7.925824 31 C 6.447671 9.929319 12.006405 1.159471 9.245207 32 H 3.318538 4.917751 5.905711 10.904194 2.133013 33 H 3.012066 2.714608 4.196467 9.453228 2.150165 34 H 3.972563 3.295220 3.911232 11.024342 2.194048 35 H 2.725793 5.315890 7.083619 9.203213 2.808860 36 H 4.012505 5.451400 6.766102 10.956116 2.750178 37 H 3.220046 6.383768 7.831212 10.051703 3.485351 38 H 3.786856 2.023476 4.124481 9.705927 1.926969 39 H 5.190626 3.551321 4.893900 11.390028 2.707253 40 H 7.567628 5.763469 5.185400 15.006617 4.704597 41 H 7.498333 5.177001 5.595957 13.842415 4.699245 42 H 6.382271 3.221592 2.148243 13.029415 3.914997 43 H 3.348409 7.280483 8.624422 7.723953 5.746918 44 H 7.236595 2.096538 2.144005 12.309925 4.891406 45 H 4.094352 8.308995 9.962458 5.620155 7.047049 46 H 2.437114 6.042917 8.196175 5.637912 4.827644 47 H 5.827901 9.779913 11.619005 3.482953 8.843867 48 H 4.827375 7.962418 10.164573 3.483763 7.219895 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055433 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842434 4.483207 17 C 3.537179 3.649800 1.392184 3.572269 4.870703 18 C 3.659717 4.396521 5.859854 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853580 5.815363 20 C 4.711233 4.804661 2.431639 4.632963 6.125347 21 C 4.792987 2.523421 3.431655 5.994499 5.375218 22 C 3.902108 4.471726 6.136364 4.769366 2.429430 23 C 5.049565 5.067012 2.784050 5.158038 6.496368 24 C 4.918914 5.538036 6.991660 5.288679 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147539 6.640100 8.275356 6.579040 4.716044 27 C 5.191282 5.842350 7.011907 5.292851 4.107537 28 C 7.333626 7.783419 9.376168 7.637260 5.959759 29 C 6.549447 7.112655 8.277416 6.556574 5.489251 30 C 7.510470 7.994361 9.381566 7.631563 6.287113 31 C 8.882116 9.323328 10.679007 8.929401 7.695621 32 H 1.090509 2.803560 2.630692 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623855 34 H 2.715528 1.085537 2.893331 4.193909 3.012356 35 H 2.152612 4.158874 3.519303 1.086965 2.718533 36 H 2.163852 4.222286 2.680266 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727416 38 H 3.217453 2.426806 2.678849 3.754485 3.735692 39 H 3.715924 3.897552 2.124791 3.557363 4.884523 40 H 5.154607 5.039806 3.415750 5.645328 6.465174 41 H 5.586181 5.717898 3.413973 5.322747 6.973965 42 H 4.943875 2.859311 3.756697 6.230364 5.514566 43 H 4.933716 5.328006 7.129712 5.814391 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010661 45 H 6.334650 6.776651 8.535257 6.906676 4.843736 46 H 4.536222 5.281591 6.177558 4.507751 3.699362 47 H 8.271500 8.665083 10.352901 8.619755 6.853692 48 H 7.009062 7.573957 8.532529 6.864859 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617185 6.742946 0.000000 19 C 1.380302 2.780238 7.971571 0.000000 20 C 2.749197 1.388113 8.080575 2.420807 0.000000 21 C 3.408842 4.183397 6.832184 4.136887 4.805310 22 C 6.630143 7.218192 1.368531 7.983891 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713641 1.466523 9.229007 9.082043 25 C 4.524886 4.138692 7.343684 5.119429 4.769646 26 C 9.089196 9.062413 2.503048 10.450094 10.429767 27 C 8.086091 7.495267 2.473957 9.374115 8.860133 28 C 10.280446 10.050628 3.768628 11.631396 11.428045 29 C 9.401578 8.657387 3.750135 10.671018 10.009265 30 C 10.425309 9.874082 4.258832 11.736601 11.242189 31 C 11.767859 11.088261 5.685660 13.063114 12.444236 32 H 2.762138 3.828114 4.305725 3.979554 4.794003 33 H 4.117597 4.453681 3.625858 5.440117 5.704314 34 H 2.948121 4.201325 4.645762 4.234731 5.203377 35 H 4.561417 3.783853 4.042499 5.577351 4.943069 36 H 3.386625 2.934396 5.317672 4.161618 3.785817 37 H 4.563280 4.567145 4.301565 5.516594 5.516057 38 H 3.950531 2.846108 4.892410 4.996621 4.154609 39 H 3.342941 1.079637 6.516710 3.859828 2.142817 40 H 2.146574 3.859062 8.636195 1.078875 3.402706 41 H 3.828667 2.159468 8.837173 3.391242 1.079588 42 H 3.350055 4.695225 7.061146 4.014586 5.210182 43 H 7.542378 8.249841 2.210084 8.887737 9.511551 44 H 5.392712 4.652203 8.082073 5.858652 5.164942 45 H 9.207324 9.450303 2.733278 10.574910 10.795521 46 H 7.330120 6.545227 2.659114 8.569871 7.894898 47 H 11.206167 11.074277 4.641329 12.567723 12.451900 48 H 9.742647 8.743311 4.614765 10.953828 10.057200 21 22 23 24 25 21 C 0.000000 22 C 6.791851 0.000000 23 C 4.761722 8.799867 0.000000 24 C 7.889528 2.532270 9.736538 0.000000 25 C 2.086654 7.655502 5.204228 8.115845 0.000000 26 C 8.910487 3.019375 11.032943 1.398951 9.210028 27 C 8.126298 3.764532 9.687877 1.398626 8.015485 28 C 9.991276 4.399000 12.128454 2.417414 10.087878 29 C 9.296284 4.943702 10.913585 2.418030 9.005915 30 C 10.170441 5.203059 12.078934 2.792512 9.998644 31 C 11.424618 6.606479 13.343498 4.219359 11.110404 32 H 4.767747 4.222084 4.827328 5.677455 5.908663 33 H 3.239187 3.779417 6.088762 4.654256 3.879716 34 H 2.642706 4.402565 5.188256 5.930576 4.126457 35 H 6.314921 4.844169 5.705683 4.822750 6.493037 36 H 5.973245 5.788579 4.299579 6.342463 6.424443 37 H 6.864149 4.693258 5.910815 5.330200 7.510001 38 H 3.744630 5.589141 5.043354 5.593853 3.222444 39 H 4.669760 7.182492 3.363348 7.317094 4.217480 40 H 4.587823 8.500856 2.156269 9.957273 5.816612 41 H 5.637109 9.353543 2.136792 9.739864 5.278683 42 H 1.077124 6.819331 4.894602 8.231709 3.143079 43 H 7.507768 1.076271 9.767092 2.938355 8.439180 44 H 3.127448 8.503140 5.729778 8.726140 1.077030 45 H 9.005057 2.721332 11.277827 2.156388 9.523258 46 H 7.544282 4.025673 8.785902 2.139168 7.330794 47 H 10.825795 5.057556 13.115264 3.397043 10.980301 48 H 9.665406 5.881906 11.063409 3.397907 9.161368 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799315 6.116873 8.060034 7.491155 8.366733 33 H 5.700727 4.999871 6.808045 6.231142 7.041219 34 H 6.923249 6.443553 8.159236 7.755409 8.531048 35 H 6.172953 4.573603 7.098123 5.754563 6.922978 36 H 7.650969 6.267271 8.691235 7.496008 8.627377 37 H 6.514701 5.462696 7.588430 6.702695 7.674088 38 H 6.891059 5.291594 7.754827 6.369177 7.531032 39 H 8.694437 6.920948 9.574776 7.990959 9.265913 40 H 11.121570 10.208015 12.351338 11.532246 12.544071 41 H 11.112940 9.385121 12.036468 10.454489 11.740931 42 H 9.187512 8.623263 10.347478 9.848548 10.652788 43 H 2.910401 4.307465 4.243385 5.305602 5.282747 44 H 9.823178 8.485897 10.599494 9.368210 10.394103 45 H 1.080689 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358964 3.320345 0.000000 34 H 9.900632 2.562843 1.772888 0.000000 35 H 8.158435 3.051447 4.241239 4.684683 0.000000 36 H 9.896333 2.503581 4.718175 4.514445 1.770872 37 H 8.971569 2.478921 4.893476 4.822193 1.768347 38 H 8.703058 4.021760 2.542105 3.481319 3.451792 39 H 10.411914 4.275020 4.487696 4.651914 3.447645 40 H 13.897056 4.515767 6.118435 4.701825 6.460988 41 H 12.878472 5.762697 6.552191 6.205032 5.489068 42 H 11.953123 4.685806 3.631677 2.541024 6.706767 43 H 6.615914 5.155745 4.595134 5.162659 5.902283 44 H 11.418301 6.842989 4.766718 5.174416 7.102113 45 H 4.570566 6.835336 5.862828 6.895558 6.658312 46 H 4.585395 5.543560 4.556065 5.982333 3.686152 47 H 2.667186 8.938089 7.672422 8.974692 8.124939 48 H 2.667297 8.013399 6.747035 8.315317 5.951577 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932994 4.791241 0.000000 39 H 3.055469 4.604984 2.384970 0.000000 40 H 4.984557 6.186021 5.968014 4.938623 0.000000 41 H 4.434151 6.199486 4.709915 2.494029 4.285751 42 H 6.207910 6.989129 4.556783 5.337874 4.230127 43 H 6.830528 5.666498 6.564169 8.234032 9.338816 44 H 7.101551 8.264567 3.739656 4.574153 6.584475 45 H 7.985983 6.764669 7.383924 9.193938 11.159261 46 H 5.410247 4.809989 4.430554 5.916670 9.453741 47 H 9.686099 8.518082 8.764773 10.624358 13.251041 48 H 7.716470 7.080948 6.490643 7.973142 11.870864 41 42 43 44 45 41 H 0.000000 42 H 6.128123 0.000000 43 H 10.392404 7.465853 0.000000 44 H 5.474068 4.155701 9.290441 0.000000 45 H 11.551906 9.162516 2.247669 10.213692 0.000000 46 H 8.373030 8.100893 4.775001 7.773777 4.281633 47 H 13.082130 11.137097 4.691924 11.499594 2.448973 48 H 10.396462 10.303204 6.323591 9.414985 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899117 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651578916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253383999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003305 -0.000002092 2 9 0.000000397 -0.000003465 -0.000000913 3 9 0.000000153 -0.000000143 -0.000000595 4 8 -0.000000224 0.000001357 0.000000614 5 7 -0.000000598 -0.000001844 0.000002999 6 7 0.000000333 0.000000258 -0.000001436 7 7 -0.000000864 -0.000000144 0.000004008 8 7 -0.000000892 -0.000002181 0.000005137 9 7 -0.000000436 0.000005105 0.000000495 10 6 0.000000112 -0.000000340 -0.000000036 11 6 0.000000463 -0.000000565 -0.000001886 12 6 -0.000000206 -0.000001829 0.000001349 13 6 0.000000044 -0.000000280 -0.000000161 14 6 0.000000685 0.000000986 -0.000003163 15 6 0.000000467 -0.000001077 -0.000001685 16 6 0.000000206 -0.000001867 -0.000000487 17 6 -0.000000091 0.000001345 0.000000105 18 6 0.000000296 -0.000000599 -0.000001333 19 6 0.000000326 -0.000001832 -0.000000758 20 6 -0.000000129 0.000001413 -0.000000034 21 6 -0.000000722 -0.000003032 0.000003710 22 6 0.000000541 -0.000002538 -0.000001646 23 6 0.000000127 -0.000000168 -0.000000516 24 6 0.000000213 0.000000577 -0.000000951 25 6 -0.000001373 -0.000000680 0.000005175 26 6 0.000000238 -0.000000052 -0.000001006 27 6 0.000000003 0.000002410 -0.000000552 28 6 0.000000066 0.000001059 -0.000000632 29 6 -0.000000179 0.000003622 -0.000000147 30 6 -0.000000144 0.000002938 -0.000000191 31 6 -0.000000256 0.000004088 0.000000184 32 1 0.000000659 -0.000001889 -0.000002431 33 1 -0.000000281 -0.000001649 0.000001698 34 1 -0.000000005 -0.000003271 0.000000777 35 1 0.000000488 0.000002240 -0.000002643 36 1 0.000000679 0.000001333 -0.000003266 37 1 0.000000999 0.000000732 -0.000004506 38 1 -0.000000548 0.000001424 0.000001927 39 1 -0.000000250 0.000002596 0.000000434 40 1 0.000000427 -0.000003100 -0.000001090 41 1 -0.000000187 0.000002704 0.000000179 42 1 -0.000000465 -0.000004353 0.000003098 43 1 0.000000595 -0.000003409 -0.000001688 44 1 -0.000001467 0.000000376 0.000006289 45 1 0.000000400 -0.000001518 -0.000001333 46 1 -0.000000064 0.000002975 -0.000000503 47 1 0.000000123 0.000000531 -0.000000668 48 1 -0.000000336 0.000005057 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 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= -2.64D-11 DEPred=-3.34D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.10921838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 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2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 -0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 -0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D113 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 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 0.000021 0.000004 NO Predicted change in Energy=-7.056386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568461 2.601293 2 9 0 -3.556834 -0.948628 1.732523 3 9 0 -6.924172 -0.956230 -1.508431 4 8 0 -0.782463 0.317863 -1.213066 5 7 0 -2.185510 1.986128 0.811770 6 7 0 1.563810 -1.043261 0.235927 7 7 0 -1.977165 2.728112 -0.296801 8 7 0 -3.799975 3.456475 0.806331 9 7 0 8.661251 0.770482 -1.745177 10 6 0 -1.503146 -0.183678 -0.114882 11 6 0 -0.863791 -1.545508 0.272732 12 6 0 -1.377436 0.813513 1.056462 13 6 0 -2.968399 -0.395094 -0.486709 14 6 0 -0.773886 -2.473141 -0.935639 15 6 0 0.492089 -1.363915 0.888200 16 6 0 -3.929419 -0.769888 0.444908 17 6 0 -3.407405 -0.218019 -1.795944 18 6 0 2.656644 -0.934459 1.064372 19 6 0 -5.260753 -0.965000 0.137148 20 6 0 -4.734536 -0.403547 -2.158103 21 6 0 -3.281050 2.423675 1.445414 22 6 0 2.397080 -1.182599 2.384951 23 6 0 -5.637964 -0.774181 -1.179996 24 6 0 3.953440 -0.572927 0.482733 25 6 0 -2.970373 3.596938 -0.251954 26 6 0 5.120798 -0.537381 1.252845 27 6 0 4.031237 -0.254658 -0.876976 28 6 0 6.331900 -0.191525 0.686081 29 6 0 5.237736 0.091858 -1.455183 30 6 0 6.396812 0.125703 -0.674839 31 6 0 7.646044 0.481599 -1.265306 32 1 0 -1.518438 -1.986329 1.025277 33 1 0 -0.334410 1.113620 1.139822 34 1 0 -1.701165 0.378216 1.996731 35 1 0 -0.098827 -2.050052 -1.675088 36 1 0 -1.754766 -2.608261 -1.388284 37 1 0 -0.394646 -3.447283 -0.632356 38 1 0 -1.022495 1.255015 -1.303302 39 1 0 -2.679154 0.066375 -2.540515 40 1 0 -5.972092 -1.251205 0.896131 41 1 0 -5.068071 -0.265306 -3.175528 42 1 0 -3.649172 1.970923 2.350785 43 1 0 3.071651 -1.160840 3.223305 44 1 0 -3.091760 4.355835 -1.006496 45 1 0 5.088264 -0.786899 2.303832 46 1 0 3.129396 -0.282529 -1.469871 47 1 0 7.228760 -0.167782 1.287742 48 1 0 5.289341 0.337072 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431869 0.000000 3 F 8.722100 4.673629 0.000000 4 O 4.521010 4.240003 6.279423 0.000000 5 N 4.941979 3.367656 6.041168 2.975166 0.000000 6 N 2.557707 5.335705 8.665806 3.075261 4.854503 7 N 5.853853 4.486861 6.286119 2.841858 1.350139 8 N 7.008938 4.507980 5.881386 4.799399 2.183677 9 N 9.329282 12.819178 15.682569 9.469516 11.210174 10 C 3.787833 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120855 6.344132 2.384609 3.809194 12 C 3.544492 2.883050 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954010 4.145844 6.360435 2.804771 4.993115 15 C 1.743645 4.156817 7.804548 2.977949 4.289309 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626494 18 C 2.533757 6.249315 9.920273 4.310740 5.660397 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350512 4.101348 2.349901 4.127035 4.585654 21 C 5.786124 3.395721 5.781116 4.212470 1.339089 22 C 1.710648 5.994122 10.104227 5.030566 5.789289 23 C 7.460992 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622817 11.064994 5.108621 6.659109 25 C 6.973058 4.994422 6.159756 4.057464 2.083801 26 C 4.693866 8.700605 12.364522 6.454506 7.742403 27 C 4.962487 8.054185 10.995996 4.859263 6.820625 28 C 6.064790 9.972728 13.458235 7.381083 8.792283 29 C 6.276922 9.412148 12.207101 6.029302 7.989488 30 C 6.749111 10.296827 13.390820 7.201985 8.906595 31 C 8.172086 11.684905 14.643007 8.430259 10.160576 32 H 2.789242 2.394176 6.058279 3.295624 4.033731 33 H 3.239408 3.871457 7.397465 2.523898 2.072549 34 H 3.183852 2.296482 6.430141 3.339230 2.055263 35 H 4.385290 4.978229 6.914445 2.507557 5.179716 36 H 4.821290 3.967527 5.428297 3.088410 5.112161 37 H 3.909525 4.672833 7.043264 3.829353 5.900394 38 H 5.132307 4.527157 6.305670 0.971603 2.522035 39 H 6.390079 4.478773 4.486769 2.328692 3.894477 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298027 5.180707 2.588764 4.749504 5.410790 42 H 5.647601 2.985724 5.846999 4.863298 2.123937 43 H 2.442976 6.797374 11.061088 6.059880 6.584577 44 H 7.926616 5.987975 6.569425 4.656259 3.121360 45 H 4.423411 8.665464 12.603993 6.932135 7.926142 46 H 4.890312 7.443432 10.076189 3.965988 6.212964 47 H 6.762499 10.822966 14.448035 8.406520 9.669248 48 H 7.097244 9.893111 12.322250 6.207985 8.342719 6 7 8 9 10 6 N 0.000000 7 N 5.200534 0.000000 8 N 7.024470 2.251677 0.000000 9 N 7.588683 10.913570 13.000265 0.000000 10 C 3.204398 2.955725 4.401678 10.338435 0.000000 11 C 2.479284 4.452841 5.824581 10.008106 1.553577 12 C 3.573768 2.420059 3.593955 10.422392 1.543451 13 C 4.635001 3.282228 4.147054 11.755469 1.526407 14 C 2.980258 5.376711 6.881280 10.009907 2.539114 15 C 1.294938 4.924036 6.454818 8.844520 2.525885 16 C 5.503996 4.073994 4.243764 12.872225 2.558087 17 C 5.433461 3.601764 4.519719 12.109177 2.540345 18 C 1.375662 6.061304 7.812478 6.845122 4.388412 19 C 6.825726 4.960779 4.704372 14.155466 3.846244 20 C 6.768292 4.568898 4.955910 13.453474 3.829488 21 C 6.079077 2.197296 1.320752 12.471226 3.520477 22 C 2.309125 6.451316 7.900414 7.753213 4.739068 23 C 7.344575 5.142716 5.022166 14.393504 4.310439 24 C 2.447950 6.832028 8.743925 5.378830 5.502998 25 C 6.506019 1.320352 1.352012 12.062887 4.057659 26 C 3.733927 7.965296 9.784194 4.820108 6.772918 27 C 2.819334 6.733084 8.828018 4.820966 5.587058 28 C 4.864440 8.861766 10.769273 3.501764 7.875884 29 C 4.200724 7.768300 9.905317 3.502154 6.878358 30 C 5.055085 8.777182 10.828775 2.586319 7.925819 31 C 6.447672 9.929299 12.006370 1.159471 9.245202 32 H 3.318539 4.917751 5.905715 10.904196 2.133013 33 H 3.012043 2.714611 4.196466 9.453194 2.150165 34 H 3.972543 3.295220 3.911231 11.024310 2.194048 35 H 2.725796 5.315889 7.083628 9.203222 2.808862 36 H 4.012509 5.451392 6.766110 10.956125 2.750176 37 H 3.220059 6.383766 7.831217 10.051725 3.485350 38 H 3.786855 2.023476 4.124485 9.705924 1.926968 39 H 5.190632 3.551322 4.893915 11.390044 2.707253 40 H 7.567624 5.763461 5.185404 15.006614 4.704598 41 H 7.498338 5.176999 5.595974 13.842436 4.699245 42 H 6.382250 3.221592 2.148243 13.029370 3.915003 43 H 3.348409 7.280497 8.624419 7.723952 5.746922 44 H 7.236587 2.096538 2.144005 12.309902 4.891406 45 H 4.094354 8.308964 9.962405 5.620155 7.047037 46 H 2.437113 6.042932 8.196184 5.637911 4.827651 47 H 5.827902 9.779879 11.618950 3.482954 8.843856 48 H 4.827374 7.962420 10.164569 3.483763 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055438 0.000000 15 C 1.500062 2.874827 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842443 4.483203 17 C 3.537177 3.649802 1.392184 3.572271 4.870704 18 C 3.659718 4.396506 5.859852 4.258652 2.213768 19 C 4.437189 4.369027 2.443129 4.853590 5.815359 20 C 4.711232 4.804663 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431663 5.994505 5.375213 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049564 5.067013 2.784050 5.158046 6.496366 24 C 4.918915 5.538015 6.991658 5.288686 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156188 26 C 6.147540 6.640070 8.275349 6.579052 4.716044 27 C 5.191282 5.842338 7.011913 5.292854 4.107537 28 C 7.333627 7.783388 9.376163 7.637273 5.959760 29 C 6.549449 7.112640 8.277421 6.556579 5.489251 30 C 7.510471 7.994336 9.381566 7.631573 6.287114 31 C 8.882118 9.323302 10.679007 8.929411 7.695621 32 H 1.090509 2.803564 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167197 2.623851 34 H 2.715527 1.085537 2.893332 4.193910 3.012346 35 H 2.152612 4.158871 3.519314 1.086965 2.718531 36 H 2.163852 4.222286 2.680271 1.088701 3.432074 37 H 2.157784 4.687469 3.995156 1.088465 2.727418 38 H 3.217452 2.426807 2.678848 3.754481 3.735698 39 H 3.715922 3.897554 2.124791 3.557361 4.884527 40 H 5.154608 5.039805 3.415750 5.645339 6.465169 41 H 5.586179 5.717900 3.413973 5.322750 6.973966 42 H 4.943879 2.859311 3.756709 6.230374 5.514557 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334651 6.776616 8.535247 6.906691 4.843737 46 H 4.536223 5.281591 6.177570 4.507748 3.699362 47 H 8.271502 8.665047 10.352893 8.619770 6.853692 48 H 7.009064 7.573947 8.532539 6.864861 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617178 6.742950 0.000000 19 C 1.380302 2.780238 7.971565 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408848 4.183410 6.832164 4.136895 4.805324 22 C 6.630135 7.218195 1.368531 7.983882 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885410 7.713647 1.466523 9.229003 9.082050 25 C 4.524882 4.138695 7.343676 5.119425 4.769649 26 C 9.089184 9.062415 2.503048 10.450083 10.429770 27 C 8.086092 7.495281 2.473957 9.374119 8.860148 28 C 10.280435 10.050632 3.768628 11.631388 11.428051 29 C 9.401579 8.657401 3.750135 10.671023 10.009282 30 C 10.425304 9.874091 4.258832 11.736599 11.242201 31 C 11.767855 11.088272 5.685660 13.063113 12.444249 32 H 2.762135 3.828107 4.305725 3.979549 4.793995 33 H 4.117597 4.453682 3.625841 5.440117 5.704316 34 H 2.948121 4.201326 4.645741 4.234731 5.203378 35 H 4.561430 3.783865 4.042500 5.577366 4.943084 36 H 3.386640 2.934393 5.317675 4.161634 3.785818 37 H 4.563284 4.567143 4.301574 5.516599 5.516056 38 H 3.950529 2.846106 4.892416 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636187 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350067 4.695240 7.061120 4.014601 5.210201 43 H 7.542368 8.249845 2.210084 8.887726 9.511551 44 H 5.392707 4.652204 8.082070 5.858646 5.164942 45 H 9.207307 9.450300 2.733279 10.574894 10.795519 46 H 7.330128 6.545246 2.659115 8.569882 7.894919 47 H 11.206153 11.074278 4.641329 12.567710 12.451903 48 H 9.742653 8.743330 4.614765 10.953838 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761733 8.799863 0.000000 24 C 7.889501 2.532270 9.736539 0.000000 25 C 2.086654 7.655507 5.204227 8.115831 0.000000 26 C 8.910443 3.019373 11.032940 1.398951 9.209998 27 C 8.126285 3.764533 9.687888 1.398626 8.015484 28 C 9.991229 4.398999 12.128453 2.417414 10.087846 29 C 9.296265 4.943702 10.913597 2.418030 9.005909 30 C 10.170406 5.203059 12.078940 2.792512 9.998622 31 C 11.424581 6.606479 13.343505 4.219359 11.110379 32 H 4.767752 4.222081 4.827321 5.677456 5.908663 33 H 3.239185 3.779419 6.088763 4.654231 3.879717 34 H 2.642705 4.402553 5.188256 5.930550 4.126456 35 H 6.314928 4.844166 5.705699 4.822754 6.493041 36 H 5.973255 5.788577 4.299589 6.342468 6.424441 37 H 6.864154 4.693257 5.910818 5.330215 7.510001 38 H 3.744633 5.589156 5.043351 5.593855 3.222446 39 H 4.669773 7.182500 3.363347 7.317105 4.217487 40 H 4.587828 8.500843 2.156269 9.957266 5.816606 41 H 5.637124 9.353546 2.136792 9.739874 5.278688 42 H 1.077124 6.819313 4.894620 8.231677 3.143079 43 H 7.507760 1.076271 9.767086 2.938355 8.439190 44 H 3.127449 8.503149 5.729774 8.726130 1.077030 45 H 9.005003 2.721329 11.277818 2.156389 9.523218 46 H 7.544286 4.025675 8.785918 2.139168 7.330809 47 H 10.825739 5.057554 13.115260 3.397043 10.980259 48 H 9.665396 5.881907 11.063426 3.397907 9.161371 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366735 33 H 5.700691 4.999853 6.808008 6.231120 7.041187 34 H 6.923213 6.443536 8.159200 7.755389 8.531019 35 H 6.172962 4.573604 7.098133 5.754567 6.922986 36 H 7.650979 6.267273 8.691246 7.496012 8.627385 37 H 6.514725 5.462703 7.588455 6.702707 7.674108 38 H 6.891054 5.291604 7.754821 6.369183 7.531031 39 H 8.694444 6.920966 9.574786 7.990978 9.265928 40 H 11.121556 10.208017 12.351326 11.532248 12.544066 41 H 11.112946 9.385140 12.036478 10.454511 11.740948 42 H 9.187461 8.623244 10.347425 9.848523 10.652747 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823152 8.485901 10.599466 9.368208 10.394085 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358932 3.320351 0.000000 34 H 9.900601 2.562848 1.772888 0.000000 35 H 8.158444 3.051447 4.241231 4.684681 0.000000 36 H 9.896342 2.503583 4.718171 4.514449 1.770872 37 H 8.971590 2.478920 4.893473 4.822192 1.768347 38 H 8.703056 4.021760 2.542107 3.481320 3.451790 39 H 10.411930 4.275012 4.487698 4.651915 3.447653 40 H 13.897052 4.515764 6.118435 4.701824 6.461004 41 H 12.878491 5.762688 6.552193 6.205034 5.489082 42 H 11.953080 4.685813 3.631673 2.541023 6.706776 43 H 6.615913 5.155742 4.595141 5.162650 5.902278 44 H 11.418280 6.842988 4.766720 5.174416 7.102116 45 H 4.570566 6.835338 5.862788 6.895517 6.658324 46 H 4.585395 5.543560 4.556060 5.982327 3.686146 47 H 2.667186 8.938091 7.672380 8.974650 8.124951 48 H 2.667297 8.013400 6.747018 8.315302 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932982 4.791239 0.000000 39 H 3.055456 4.604980 2.384970 0.000000 40 H 4.984576 6.186028 5.968011 4.938623 0.000000 41 H 4.434149 6.199484 4.709914 2.494029 4.285751 42 H 6.207926 6.989136 4.556787 5.337889 4.230140 43 H 6.830526 5.666495 6.564188 8.234042 9.338801 44 H 7.101546 8.264566 3.739657 4.574158 6.584467 45 H 7.985996 6.764698 7.383915 9.193941 11.159242 46 H 5.410242 4.809986 4.430574 5.916694 9.453750 47 H 9.686113 8.518111 8.764763 10.624365 13.251025 48 H 7.716470 7.080954 6.490654 7.973166 11.870872 41 42 43 44 45 41 H 0.000000 42 H 6.128143 0.000000 43 H 10.392407 7.465835 0.000000 44 H 5.474070 4.155702 9.290456 0.000000 45 H 11.551908 9.162455 2.247663 10.213657 0.000000 46 H 8.373054 8.100892 4.775004 7.773798 4.281633 47 H 13.082138 11.137034 4.691920 11.499556 2.448972 48 H 10.396490 10.303189 6.323592 9.414993 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653264058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255069235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3319 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003257 -0.000001999 2 9 0.000000408 -0.000003489 -0.000000816 3 9 0.000000110 -0.000000146 -0.000000642 4 8 -0.000000271 0.000001460 0.000000645 5 7 -0.000000603 -0.000001666 0.000002865 6 7 0.000000270 0.000000122 -0.000001361 7 7 -0.000001047 -0.000000444 0.000004143 8 7 -0.000001401 -0.000002345 0.000005085 9 7 -0.000000358 0.000005075 0.000000472 10 6 -0.000000127 -0.000000298 0.000000081 11 6 0.000000488 -0.000000729 -0.000001880 12 6 -0.000000214 -0.000001810 0.000001354 13 6 0.000000024 -0.000000296 -0.000000211 14 6 0.000000665 0.000001060 -0.000003139 15 6 0.000000458 -0.000001065 -0.000001823 16 6 0.000000353 -0.000001776 -0.000000813 17 6 -0.000000043 0.000001358 0.000000236 18 6 0.000000416 -0.000000589 -0.000001347 19 6 0.000000257 -0.000001874 -0.000000714 20 6 0.000000001 0.000001457 -0.000000064 21 6 -0.000000430 -0.000003106 0.000003671 22 6 0.000000512 -0.000002483 -0.000001673 23 6 0.000000115 -0.000000204 -0.000000391 24 6 0.000000149 0.000000576 -0.000000985 25 6 -0.000000838 -0.000000497 0.000005274 26 6 0.000000254 -0.000000079 -0.000000988 27 6 -0.000000029 0.000002465 -0.000000530 28 6 0.000000138 0.000001061 -0.000000698 29 6 -0.000000125 0.000003634 -0.000000131 30 6 -0.000000071 0.000002914 -0.000000213 31 6 -0.000000435 0.000004123 0.000000236 32 1 0.000000713 -0.000001863 -0.000002471 33 1 -0.000000325 -0.000001676 0.000001666 34 1 0.000000032 -0.000003221 0.000000750 35 1 0.000000476 0.000002220 -0.000002627 36 1 0.000000691 0.000001320 -0.000003258 37 1 0.000001007 0.000000720 -0.000004507 38 1 -0.000000501 0.000001441 0.000001882 39 1 -0.000000276 0.000002595 0.000000441 40 1 0.000000433 -0.000003105 -0.000001088 41 1 -0.000000221 0.000002703 0.000000163 42 1 -0.000000500 -0.000004326 0.000003101 43 1 0.000000594 -0.000003410 -0.000001670 44 1 -0.000001517 0.000000424 0.000006266 45 1 0.000000396 -0.000001538 -0.000001322 46 1 -0.000000053 0.000002991 -0.000000480 47 1 0.000000107 0.000000507 -0.000000673 48 1 -0.000000343 0.000005065 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001869 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 0.000000045 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.68D-11 DEPred=-7.06D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.26694488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 -0.00000 0.00000 -0.00000 -0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 -0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 -0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94791 0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 0.00000 0.00000 0.00000 0.00000 1.95410 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.13860 -0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 0.00000 0.00000 0.00000 0.00000 1.93006 A32 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 -0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 -0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A38 2.17898 -0.00000 0.00000 -0.00000 -0.00000 2.17898 A39 2.07526 -0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 0.00000 0.00000 0.00000 0.00000 2.15982 A42 2.12921 -0.00000 0.00000 -0.00000 -0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A49 2.11366 0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 0.00000 0.00000 0.00000 0.00000 2.12544 A51 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A59 2.25120 0.00000 0.00000 -0.00000 -0.00000 2.25120 A60 2.06736 0.00000 0.00000 0.00000 0.00000 2.06736 A61 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08387 -0.00000 0.00000 -0.00000 -0.00000 2.08387 A65 2.07485 -0.00000 0.00000 0.00000 0.00000 2.07485 A66 2.00402 -0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A69 2.10851 -0.00000 0.00000 -0.00000 -0.00000 2.10851 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07520 0.00000 0.00000 0.00000 0.00000 2.07521 A72 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A73 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A74 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10127 A75 2.09057 0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 -0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A82 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 0.00000 0.00000 -0.00000 -0.00000 3.13732 D5 -2.88623 -0.00000 0.00000 0.00000 0.00000 -2.88622 D6 -0.80930 0.00000 0.00000 0.00000 0.00000 -0.80930 D7 1.31352 0.00000 0.00000 0.00000 0.00000 1.31352 D8 3.02646 0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01235 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.179405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744626 -1.568418 2.601311 2 9 0 -3.556845 -0.948640 1.732517 3 9 0 -6.924156 -0.956253 -1.508465 4 8 0 -0.782458 0.317880 -1.213044 5 7 0 -2.185534 1.986132 0.811780 6 7 0 1.563815 -1.043254 0.235936 7 7 0 -1.977176 2.728123 -0.296783 8 7 0 -3.800015 3.456461 0.806318 9 7 0 8.661258 0.770433 -1.745208 10 6 0 -1.503147 -0.183668 -0.114867 11 6 0 -0.863786 -1.545494 0.272749 12 6 0 -1.377454 0.813522 1.056479 13 6 0 -2.968395 -0.395092 -0.486708 14 6 0 -0.773878 -2.473129 -0.935620 15 6 0 0.492094 -1.363895 0.888215 16 6 0 -3.929421 -0.769898 0.444900 17 6 0 -3.407392 -0.218014 -1.795945 18 6 0 2.656651 -0.934444 1.064378 19 6 0 -5.260750 -0.965019 0.137128 20 6 0 -4.734519 -0.403550 -2.158115 21 6 0 -3.281091 2.423664 1.445406 22 6 0 2.397087 -1.182566 2.384960 23 6 0 -5.637952 -0.774196 -1.180018 24 6 0 3.953447 -0.572925 0.482731 25 6 0 -2.970392 3.596940 -0.251950 26 6 0 5.120815 -0.537416 1.252831 27 6 0 4.031234 -0.254634 -0.876973 28 6 0 6.331916 -0.191572 0.686059 29 6 0 5.237733 0.091871 -1.455187 30 6 0 6.396818 0.125680 -0.674856 31 6 0 7.646050 0.481563 -1.265331 32 1 0 -1.518431 -1.986317 1.025295 33 1 0 -0.334431 1.113637 1.139849 34 1 0 -1.701190 0.378222 1.996745 35 1 0 -0.098825 -2.050037 -1.675073 36 1 0 -1.754758 -2.608259 -1.388261 37 1 0 -0.394629 -3.447267 -0.632337 38 1 0 -1.022493 1.255032 -1.303280 39 1 0 -2.679137 0.066390 -2.540509 40 1 0 -5.972093 -1.251233 0.896104 41 1 0 -5.068047 -0.265305 -3.175543 42 1 0 -3.649225 1.970903 2.350768 43 1 0 3.071660 -1.160795 3.223314 44 1 0 -3.091774 4.355840 -1.006490 45 1 0 5.088288 -0.786956 2.303812 46 1 0 3.129386 -0.282478 -1.469858 47 1 0 7.228784 -0.167859 1.287709 48 1 0 5.289331 0.337104 -2.506087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431882 0.000000 3 F 8.722111 4.673629 0.000000 4 O 4.520997 4.240003 6.279422 0.000000 5 N 4.941972 3.367661 6.041168 2.975164 0.000000 6 N 2.557707 5.335716 8.665803 3.075260 4.854523 7 N 5.853838 4.486870 6.286128 2.841858 1.350139 8 N 7.008935 4.507981 5.881371 4.799392 2.183677 9 N 9.329282 12.819197 15.682557 9.469518 11.210219 10 C 3.787828 2.866302 5.650339 1.406036 2.456086 11 C 2.830144 3.120853 6.344132 2.384609 3.809194 12 C 3.544484 2.883052 6.362149 2.398003 1.444952 13 C 4.969817 2.361704 4.123946 2.411269 2.822972 14 C 3.954015 4.145832 6.360423 2.804776 4.993114 15 C 1.743646 4.156824 7.804550 2.977942 4.289314 16 C 5.209074 1.352301 3.580336 3.719599 3.281988 17 C 6.196669 3.606410 3.604895 2.741758 3.626489 18 C 2.533757 6.249331 9.920275 4.310735 5.660418 19 C 6.519266 2.334272 2.339866 4.850144 4.315252 20 C 7.350516 4.101348 2.349901 4.127034 4.585650 21 C 5.786124 3.395720 5.781100 4.212463 1.339089 22 C 1.710648 5.994140 10.104235 5.030555 5.789297 23 C 7.461001 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622835 11.064991 5.108618 6.659139 25 C 6.973046 4.994430 6.159760 4.057461 2.083800 26 C 4.693867 8.700631 12.364526 6.454510 7.742452 27 C 4.962487 8.054193 10.995982 4.859254 6.820639 28 C 6.064792 9.972754 13.458236 7.381088 8.792335 29 C 6.276921 9.412158 12.207085 6.029296 7.989509 30 C 6.749111 10.296845 13.390811 7.201985 8.906634 31 C 8.172086 11.684924 14.642996 8.430260 10.160619 32 H 2.789246 2.394174 6.058286 3.295625 4.033729 33 H 3.239390 3.871459 7.397465 2.523899 2.072549 34 H 3.183853 2.296484 6.430140 3.339230 2.055263 35 H 4.385296 4.978217 6.914424 2.507560 5.179715 36 H 4.821294 3.967506 5.428282 3.088424 5.112160 37 H 3.909534 4.672824 7.043257 3.829356 5.900394 38 H 5.132290 4.527160 6.305673 0.971603 2.522033 39 H 6.390075 4.478773 4.486769 2.328691 3.894470 40 H 6.937050 2.573825 2.602958 5.817468 4.982537 41 H 8.298030 5.180707 2.588763 4.749503 5.410785 42 H 5.647609 2.985716 5.846973 4.863290 2.123937 43 H 2.442976 6.797394 11.061099 6.059866 6.584583 44 H 7.926602 5.987984 6.569434 4.656256 3.121360 45 H 4.423413 8.665497 12.604004 6.932142 7.926201 46 H 4.890310 7.443430 10.076168 3.965968 6.212957 47 H 6.762501 10.822997 14.448040 8.406528 9.669311 48 H 7.097243 9.893115 12.322227 6.207974 8.342730 6 7 8 9 10 6 N 0.000000 7 N 5.200547 0.000000 8 N 7.024488 2.251677 0.000000 9 N 7.588682 10.913604 13.000321 0.000000 10 C 3.204404 2.955727 4.401673 10.338445 0.000000 11 C 2.479283 4.452843 5.824577 10.008103 1.553577 12 C 3.573789 2.420058 3.593955 10.422430 1.543450 13 C 4.635003 3.282234 4.147044 11.755471 1.526406 14 C 2.980251 5.376715 6.881271 10.009891 2.539114 15 C 1.294938 4.924035 6.454823 8.844519 2.525885 16 C 5.504001 4.074003 4.243758 12.872232 2.558086 17 C 5.433457 3.601767 4.519700 12.109166 2.540344 18 C 1.375662 6.061313 7.812501 6.845121 4.388417 19 C 6.825728 4.960789 4.704364 14.155468 3.846243 20 C 6.768287 4.568902 4.955890 13.453459 3.829487 21 C 6.079099 2.197296 1.320752 12.471282 3.520471 22 C 2.309125 6.451311 7.900428 7.753214 4.739068 23 C 7.344574 5.142725 5.022151 14.393496 4.310438 24 C 2.447950 6.832046 8.743960 5.378830 5.503005 25 C 6.506033 1.320352 1.352013 12.062928 4.057659 26 C 3.733925 7.965333 9.784255 4.820108 6.772932 27 C 2.819334 6.733086 8.828032 4.820966 5.587058 28 C 4.864439 8.861807 10.769338 3.501763 7.875898 29 C 4.200723 7.768310 9.905340 3.502154 6.878360 30 C 5.055084 8.777211 10.828822 2.586319 7.925827 31 C 6.447671 9.929331 12.006422 1.159471 9.245211 32 H 3.318538 4.917752 5.905710 10.904193 2.133013 33 H 3.012071 2.714607 4.196468 9.453241 2.150165 34 H 3.972568 3.295220 3.911232 11.024353 2.194048 35 H 2.725792 5.315891 7.083617 9.203207 2.808860 36 H 4.012504 5.451400 6.766098 10.956111 2.750178 37 H 3.220044 6.383768 7.831210 10.051694 3.485351 38 H 3.786857 2.023476 4.124479 9.705934 1.926969 39 H 5.190626 3.551321 4.893894 11.390028 2.707253 40 H 7.567627 5.763473 5.185400 15.006619 4.704597 41 H 7.498332 5.177002 5.595951 13.842414 4.699245 42 H 6.382275 3.221592 2.148243 13.029433 3.914994 43 H 3.348409 7.280489 8.624433 7.723953 5.746921 44 H 7.236597 2.096538 2.144005 12.309939 4.891406 45 H 4.094351 8.309011 9.962480 5.620155 7.047055 46 H 2.437114 6.042913 8.196172 5.637911 4.827642 47 H 5.827900 9.779930 11.619029 3.482953 8.843873 48 H 4.827375 7.962419 10.164577 3.483763 7.219896 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055432 0.000000 15 C 1.500062 2.874833 3.847593 2.481826 0.000000 16 C 3.166907 3.064927 1.389943 3.842432 4.483207 17 C 3.537179 3.649800 1.392184 3.572268 4.870703 18 C 3.659717 4.396527 5.859856 4.258646 2.213768 19 C 4.437188 4.369027 2.443129 4.853577 5.815363 20 C 4.711233 4.804661 2.431639 4.632961 6.125347 21 C 4.792985 2.523421 3.431651 5.994496 5.375220 22 C 3.902108 4.471733 6.136367 4.769364 2.429430 23 C 5.049564 5.067012 2.784050 5.158035 6.496368 24 C 4.918914 5.538044 6.991661 5.288676 3.573655 25 C 5.581911 3.463647 3.998929 6.491364 6.156189 26 C 6.147538 6.640112 8.275359 6.579035 4.716044 27 C 5.191281 5.842354 7.011907 5.292850 4.107537 28 C 7.333625 7.783432 9.376171 7.637254 5.959759 29 C 6.549447 7.112661 8.277416 6.556572 5.489251 30 C 7.510469 7.994370 9.381568 7.631559 6.287113 31 C 8.882115 9.323338 10.679009 8.929396 7.695620 32 H 1.090509 2.803559 2.630693 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167202 2.623857 34 H 2.715528 1.085537 2.893331 4.193909 3.012358 35 H 2.152612 4.158875 3.519302 1.086965 2.718533 36 H 2.163852 4.222286 2.680265 1.088701 3.432074 37 H 2.157783 4.687470 3.995154 1.088465 2.727416 38 H 3.217453 2.426807 2.678850 3.754486 3.735692 39 H 3.715924 3.897552 2.124791 3.557364 4.884523 40 H 5.154606 5.039806 3.415750 5.645324 6.465174 41 H 5.586180 5.717897 3.413973 5.322746 6.973965 42 H 4.943873 2.859311 3.756691 6.230360 5.514568 43 H 4.933717 5.328013 7.129715 5.814389 3.485412 44 H 6.436313 4.443281 4.780873 7.211968 7.010662 45 H 6.334649 6.776665 8.535262 6.906670 4.843736 46 H 4.536222 5.281591 6.177556 4.507752 3.699362 47 H 8.271500 8.665097 10.352905 8.619748 6.853692 48 H 7.009062 7.573960 8.532528 6.864858 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617187 6.742947 0.000000 19 C 1.380302 2.780238 7.971572 0.000000 20 C 2.749197 1.388113 8.080575 2.420807 0.000000 21 C 3.408839 4.183392 6.832192 4.136885 4.805305 22 C 6.630146 7.218193 1.368531 7.983893 8.491538 23 C 2.357850 2.379938 8.594384 1.383318 1.382116 24 C 7.885418 7.713642 1.466523 9.229009 9.082043 25 C 4.524887 4.138691 7.343689 5.119432 4.769646 26 C 9.089200 9.062415 2.503048 10.450097 10.429769 27 C 8.086091 7.495266 2.473957 9.374114 8.860131 28 C 10.280450 10.050630 3.768628 11.631400 11.428047 29 C 9.401578 8.657385 3.750135 10.671018 10.009263 30 C 10.425311 9.874082 4.258832 11.736603 11.242189 31 C 11.767862 11.088261 5.685660 13.063116 12.444235 32 H 2.762138 3.828115 4.305725 3.979553 4.794004 33 H 4.117597 4.453680 3.625866 5.440117 5.704314 34 H 2.948121 4.201324 4.645769 4.234730 5.203375 35 H 4.561414 3.783851 4.042497 5.577348 4.943067 36 H 3.386622 2.934395 5.317671 4.161614 3.785815 37 H 4.563277 4.567144 4.301561 5.516591 5.516055 38 H 3.950532 2.846107 4.892413 4.996621 4.154609 39 H 3.342941 1.079637 6.516710 3.859828 2.142817 40 H 2.146574 3.859062 8.636197 1.078875 3.402707 41 H 3.828666 2.159468 8.837173 3.391242 1.079588 42 H 3.350049 4.695217 7.061155 4.014579 5.210174 43 H 7.542381 8.249843 2.210084 8.887741 9.511553 44 H 5.392714 4.652203 8.082078 5.858656 5.164943 45 H 9.207329 9.450306 2.733278 10.574914 10.795524 46 H 7.330117 6.545224 2.659114 8.569869 7.894894 47 H 11.206173 11.074280 4.641329 12.567727 12.451902 48 H 9.742646 8.743308 4.614765 10.953826 10.057197 21 22 23 24 25 21 C 0.000000 22 C 6.791860 0.000000 23 C 4.761718 8.799869 0.000000 24 C 7.889539 2.532270 9.736538 0.000000 25 C 2.086654 7.655508 5.204230 8.115853 0.000000 26 C 8.910505 3.019375 11.032946 1.398951 9.210043 27 C 8.126304 3.764532 9.687876 1.398626 8.015488 28 C 9.991294 4.399001 12.128456 2.417414 10.087895 29 C 9.296292 4.943702 10.913584 2.418030 9.005921 30 C 10.170455 5.203059 12.078935 2.792511 9.998656 31 C 11.424634 6.606479 13.343498 4.219359 11.110417 32 H 4.767745 4.222084 4.827328 5.677455 5.908663 33 H 3.239188 3.779424 6.088763 4.654266 3.879715 34 H 2.642706 4.402573 5.188255 5.930584 4.126456 35 H 6.314919 4.844167 5.705679 4.822746 6.493036 36 H 5.973241 5.788577 4.299575 6.342460 6.424442 37 H 6.864147 4.693254 5.910813 5.330195 7.510000 38 H 3.744628 5.589144 5.043354 5.593857 3.222443 39 H 4.669755 7.182492 3.363348 7.317094 4.217477 40 H 4.587821 8.500858 2.156269 9.957275 5.816615 41 H 5.637103 9.353544 2.136792 9.739863 5.278682 42 H 1.077124 6.819342 4.894594 8.231722 3.143079 43 H 7.507779 1.076271 9.767095 2.938355 8.439188 44 H 3.127448 8.503145 5.729781 8.726147 1.077030 45 H 9.005078 2.721333 11.277830 2.156388 9.523276 46 H 7.544281 4.025673 8.785898 2.139168 7.330789 47 H 10.825817 5.057557 13.115267 3.397043 10.980321 48 H 9.665410 5.881906 11.063406 3.397907 9.161369 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782119 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404470 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799314 6.116872 8.060033 7.491155 8.366732 33 H 5.700741 4.999877 6.808060 6.231150 7.041231 34 H 6.923261 6.443558 8.159249 7.755416 8.531058 35 H 6.172948 4.573601 7.098117 5.754561 6.922974 36 H 7.650965 6.267270 8.691230 7.496006 8.627373 37 H 6.514692 5.462693 7.588421 6.702692 7.674081 38 H 6.891067 5.291595 7.754835 6.369179 7.531038 39 H 8.694439 6.920946 9.574778 7.990957 9.265913 40 H 11.121574 10.208015 12.351342 11.532246 12.544073 41 H 11.112940 9.385119 12.036468 10.454486 11.740930 42 H 9.187531 8.623269 10.347499 9.848557 10.652804 43 H 2.910402 4.307465 4.243386 5.305602 5.282747 44 H 9.823192 8.485899 10.599510 9.368215 10.394114 45 H 1.080690 3.393836 2.125610 3.863256 3.378997 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763458 0.000000 33 H 8.358977 3.320345 0.000000 34 H 9.900642 2.562842 1.772888 0.000000 35 H 8.158430 3.051447 4.241241 4.684683 0.000000 36 H 9.896328 2.503581 4.718175 4.514444 1.770872 37 H 8.971561 2.478921 4.893477 4.822193 1.768347 38 H 8.703065 4.021760 2.542106 3.481320 3.451792 39 H 10.411913 4.275021 4.487695 4.651913 3.447644 40 H 13.897058 4.515766 6.118436 4.701825 6.460984 41 H 12.878470 5.762698 6.552191 6.205031 5.489065 42 H 11.953140 4.685803 3.631678 2.541025 6.706764 43 H 6.615914 5.155745 4.595141 5.162668 5.902281 44 H 11.418314 6.842990 4.766717 5.174416 7.102112 45 H 4.570566 6.835335 5.862844 6.895573 6.658306 46 H 4.585395 5.543560 4.556066 5.982334 3.686153 47 H 2.667185 8.938088 7.672439 8.974707 8.124933 48 H 2.667297 8.013399 6.747040 8.315321 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932995 4.791242 0.000000 39 H 3.055470 4.604985 2.384969 0.000000 40 H 4.984552 6.186017 5.968015 4.938623 0.000000 41 H 4.434150 6.199485 4.709915 2.494029 4.285751 42 H 6.207903 6.989126 4.556782 5.337868 4.230121 43 H 6.830526 5.666494 6.564172 8.234033 9.338820 44 H 7.101551 8.264567 3.739655 4.574152 6.584479 45 H 7.985977 6.764659 7.383933 9.193940 11.159266 46 H 5.410248 4.809991 4.430551 5.916666 9.453739 47 H 9.686093 8.518070 8.764782 10.624360 13.251046 48 H 7.716468 7.080946 6.490643 7.973139 11.870863 41 42 43 44 45 41 H 0.000000 42 H 6.128115 0.000000 43 H 10.392406 7.465867 0.000000 44 H 5.474068 4.155701 9.290448 0.000000 45 H 11.551908 9.162539 2.247671 10.213709 0.000000 46 H 8.373026 8.100893 4.775001 7.773772 4.281633 47 H 13.082131 11.137121 4.691925 11.499614 2.448973 48 H 10.396458 10.303209 6.323591 9.414985 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621043 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7649175301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7250980388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003353 -0.000002124 2 9 0.000000390 -0.000003451 -0.000000922 3 9 0.000000190 -0.000000138 -0.000000578 4 8 -0.000000163 0.000001322 0.000000647 5 7 -0.000000545 -0.000001858 0.000003003 6 7 0.000000344 0.000000211 -0.000001428 7 7 -0.000000794 0.000000028 0.000003961 8 7 -0.000000685 -0.000002122 0.000005212 9 7 -0.000000451 0.000005123 0.000000497 10 6 0.000000178 -0.000000343 -0.000000115 11 6 0.000000453 -0.000000467 -0.000001886 12 6 -0.000000209 -0.000001908 0.000001332 13 6 0.000000046 -0.000000275 -0.000000131 14 6 0.000000698 0.000000954 -0.000003205 15 6 0.000000491 -0.000001064 -0.000001684 16 6 0.000000159 -0.000001939 -0.000000357 17 6 -0.000000168 0.000001354 -0.000000008 18 6 0.000000283 -0.000000628 -0.000001347 19 6 0.000000320 -0.000001821 -0.000000771 20 6 -0.000000154 0.000001396 -0.000000018 21 6 -0.000000919 -0.000002999 0.000003739 22 6 0.000000566 -0.000002486 -0.000001652 23 6 0.000000109 -0.000000143 -0.000000598 24 6 0.000000230 0.000000596 -0.000000907 25 6 -0.000001532 -0.000000805 0.000005086 26 6 0.000000238 -0.000000108 -0.000001012 27 6 0.000000001 0.000002453 -0.000000560 28 6 0.000000012 0.000001068 -0.000000580 29 6 -0.000000202 0.000003588 -0.000000157 30 6 -0.000000136 0.000002962 -0.000000227 31 6 -0.000000220 0.000004068 0.000000185 32 1 0.000000644 -0.000001883 -0.000002400 33 1 -0.000000267 -0.000001631 0.000001683 34 1 -0.000000015 -0.000003293 0.000000826 35 1 0.000000493 0.000002245 -0.000002640 36 1 0.000000674 0.000001331 -0.000003262 37 1 0.000001000 0.000000737 -0.000004506 38 1 -0.000000550 0.000001411 0.000001972 39 1 -0.000000245 0.000002589 0.000000436 40 1 0.000000425 -0.000003097 -0.000001083 41 1 -0.000000177 0.000002704 0.000000198 42 1 -0.000000449 -0.000004350 0.000003106 43 1 0.000000589 -0.000003387 -0.000001688 44 1 -0.000001457 0.000000352 0.000006313 45 1 0.000000402 -0.000001497 -0.000001348 46 1 -0.000000068 0.000002953 -0.000000516 47 1 0.000000136 0.000000548 -0.000000651 48 1 -0.000000339 0.000005054 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000053 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.23D-11 DEPred=-1.18D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.59955294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -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 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.920336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568472 2.601289 2 9 0 -3.556833 -0.948626 1.732524 3 9 0 -6.924176 -0.956224 -1.508425 4 8 0 -0.782463 0.317858 -1.213070 5 7 0 -2.185504 1.986127 0.811768 6 7 0 1.563808 -1.043264 0.235925 7 7 0 -1.977161 2.728109 -0.296804 8 7 0 -3.799962 3.456480 0.806335 9 7 0 8.661247 0.770495 -1.745171 10 6 0 -1.503146 -0.183681 -0.114885 11 6 0 -0.863792 -1.545512 0.272729 12 6 0 -1.377432 0.813510 1.056459 13 6 0 -2.968399 -0.395095 -0.486710 14 6 0 -0.773888 -2.473144 -0.935643 15 6 0 0.492088 -1.363921 0.888197 16 6 0 -3.929420 -0.769886 0.444910 17 6 0 -3.407407 -0.218021 -1.795944 18 6 0 2.656642 -0.934463 1.064370 19 6 0 -5.260754 -0.964995 0.137152 20 6 0 -4.734540 -0.403546 -2.158100 21 6 0 -3.281039 2.423679 1.445417 22 6 0 2.397078 -1.182607 2.384948 23 6 0 -5.637967 -0.774177 -1.179992 24 6 0 3.953437 -0.572927 0.482733 25 6 0 -2.970365 3.596938 -0.251955 26 6 0 5.120794 -0.537372 1.252848 27 6 0 4.031237 -0.254665 -0.876977 28 6 0 6.331895 -0.191512 0.686086 29 6 0 5.237735 0.091854 -1.455183 30 6 0 6.396809 0.125710 -0.674835 31 6 0 7.646041 0.481610 -1.265301 32 1 0 -1.518440 -1.986333 1.025273 33 1 0 -0.334405 1.113615 1.139817 34 1 0 -1.701161 0.378214 1.996729 35 1 0 -0.098827 -2.050057 -1.675091 36 1 0 -1.754768 -2.608263 -1.388289 37 1 0 -0.394651 -3.447288 -0.632360 38 1 0 -1.022494 1.255010 -1.303306 39 1 0 -2.679157 0.066371 -2.540517 40 1 0 -5.972093 -1.251198 0.896136 41 1 0 -5.068076 -0.265305 -3.175526 42 1 0 -3.649158 1.970929 2.350791 43 1 0 3.071649 -1.160849 3.223303 44 1 0 -3.091754 4.355835 -1.006497 45 1 0 5.088258 -0.786883 2.303836 46 1 0 3.129398 -0.282543 -1.469874 47 1 0 7.228753 -0.167762 1.287749 48 1 0 5.289342 0.337064 -2.506088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521012 4.240003 6.279423 0.000000 5 N 4.941981 3.367656 6.041170 2.975166 0.000000 6 N 2.557707 5.335703 8.665806 3.075260 4.854497 7 N 5.853856 4.486860 6.286118 2.841857 1.350139 8 N 7.008938 4.507981 5.881393 4.799401 2.183677 9 N 9.329282 12.819174 15.682570 9.469513 11.210161 10 C 3.787834 2.866302 5.650340 1.406036 2.456087 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822975 14 C 3.954008 4.145847 6.360438 2.804770 4.993115 15 C 1.743645 4.156815 7.804548 2.977949 4.289308 16 C 5.209063 1.352301 3.580336 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741759 3.626496 18 C 2.533756 6.249312 9.920273 4.310740 5.660391 19 C 6.519252 2.334272 2.339866 4.850145 4.315251 20 C 7.350511 4.101349 2.349901 4.127035 4.585656 21 C 5.786123 3.395722 5.781122 4.212471 1.339089 22 C 1.710648 5.994118 10.104225 5.030567 5.789285 23 C 7.460991 3.583895 1.339904 4.976902 4.848287 24 C 3.971890 7.622813 11.064994 5.108620 6.659100 25 C 6.973059 4.994421 6.159757 4.057465 2.083801 26 C 4.693865 8.700599 12.364520 6.454503 7.742389 27 C 4.962488 8.054183 10.995998 4.859264 6.820621 28 C 6.064790 9.972722 13.458234 7.381079 8.792268 29 C 6.276922 9.412146 12.207104 6.029302 7.989481 30 C 6.749111 10.296823 13.390821 7.201983 8.906584 31 C 8.172086 11.684901 14.643008 8.430256 10.160564 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239410 3.871457 7.397466 2.523898 2.072549 34 H 3.183852 2.296481 6.430141 3.339230 2.055263 35 H 4.385288 4.978232 6.914451 2.507557 5.179717 36 H 4.821289 3.967531 5.428300 3.088407 5.112162 37 H 3.909523 4.672834 7.043265 3.829353 5.900394 38 H 5.132310 4.527156 6.305670 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328693 3.894479 40 H 6.937032 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749504 5.410792 42 H 5.647599 2.985729 5.847008 4.863300 2.123937 43 H 2.442976 6.797370 11.061086 6.059881 6.584574 44 H 7.926618 5.987974 6.569425 4.656259 3.121360 45 H 4.423411 8.665457 12.603990 6.932131 7.926125 46 H 4.890313 7.443433 10.076193 3.965991 6.212965 47 H 6.762498 10.822959 14.448033 8.406515 9.669231 48 H 7.097245 9.893111 12.322254 6.207985 8.342715 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024465 2.251677 0.000000 9 N 7.588683 10.913558 13.000248 0.000000 10 C 3.204396 2.955724 4.401680 10.338432 0.000000 11 C 2.479284 4.452841 5.824582 10.008106 1.553576 12 C 3.573762 2.420059 3.593955 10.422382 1.543451 13 C 4.635000 3.282228 4.147059 11.755467 1.526407 14 C 2.980260 5.376710 6.881284 10.009911 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503995 4.073993 4.243767 12.872223 2.558087 17 C 5.433461 3.601764 4.519725 12.109177 2.540345 18 C 1.375662 6.061299 7.812471 6.845121 4.388411 19 C 6.825725 4.960778 4.704377 14.155465 3.846244 20 C 6.768292 4.568898 4.955918 13.453475 3.829488 21 C 6.079071 2.197296 1.320752 12.471209 3.520479 22 C 2.309125 6.451315 7.900409 7.753213 4.739068 23 C 7.344576 5.142716 5.022173 14.393504 4.310439 24 C 2.447950 6.832021 8.743915 5.378830 5.502995 25 C 6.506015 1.320352 1.352012 12.062872 4.057660 26 C 3.733927 7.965284 9.784177 4.820108 6.772914 27 C 2.819334 6.733081 8.828013 4.820966 5.587058 28 C 4.864440 8.861753 10.769254 3.501764 7.875879 29 C 4.200724 7.768295 9.905309 3.502154 6.878357 30 C 5.055085 8.777173 10.828760 2.586319 7.925816 31 C 6.447672 9.929288 12.006354 1.159471 9.245198 32 H 3.318539 4.917750 5.905717 10.904196 2.133013 33 H 3.012036 2.714612 4.196465 9.453182 2.150165 34 H 3.972537 3.295220 3.911231 11.024300 2.194048 35 H 2.725797 5.315889 7.083631 9.203224 2.808863 36 H 4.012510 5.451390 6.766114 10.956128 2.750176 37 H 3.220063 6.383765 7.831220 10.051733 3.485350 38 H 3.786853 2.023475 4.124486 9.705918 1.926968 39 H 5.190633 3.551322 4.893921 11.390045 2.707253 40 H 7.567623 5.763460 5.185408 15.006611 4.704598 41 H 7.498339 5.176999 5.595982 13.842439 4.699246 42 H 6.382244 3.221592 2.148243 13.029353 3.915006 43 H 3.348409 7.280497 8.624413 7.723952 5.746921 44 H 7.236583 2.096538 2.144005 12.309888 4.891406 45 H 4.094354 8.308949 9.962384 5.620155 7.047032 46 H 2.437113 6.042935 8.196186 5.637911 4.827653 47 H 5.827902 9.779863 11.618927 3.482954 8.843851 48 H 4.827374 7.962418 10.164564 3.483762 7.219898 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055440 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649802 1.392184 3.572272 4.870704 18 C 3.659717 4.396501 5.859851 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804663 2.431639 4.632969 6.125347 21 C 4.792990 2.523421 3.431668 5.994508 5.375211 22 C 3.902107 4.471721 6.136362 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496366 24 C 4.918915 5.538008 6.991657 5.288688 3.573656 25 C 5.581911 3.463648 3.998930 6.491366 6.156188 26 C 6.147540 6.640059 8.275346 6.579056 4.716045 27 C 5.191283 5.842334 7.011914 5.292855 4.107537 28 C 7.333627 7.783377 9.376160 7.637277 5.959760 29 C 6.549449 7.112634 8.277422 6.556581 5.489251 30 C 7.510472 7.994327 9.381565 7.631576 6.287114 31 C 8.882118 9.323293 10.679006 8.929415 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167196 2.623849 34 H 2.715526 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718531 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995157 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735699 39 H 3.715921 3.897555 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586178 5.717900 3.413973 5.322751 6.973967 42 H 4.943881 2.859311 3.756715 6.230378 5.514556 43 H 4.933716 5.328004 7.129710 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010663 45 H 6.334652 6.776603 8.535243 6.906696 4.843737 46 H 4.536223 5.281591 6.177573 4.507746 3.699362 47 H 8.271502 8.665033 10.352889 8.619775 6.853692 48 H 7.009064 7.573943 8.532540 6.864862 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742950 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408852 4.183416 6.832157 4.136900 4.805331 22 C 6.630132 7.218195 1.368531 7.983879 8.491537 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713648 1.466523 9.229001 9.082050 25 C 4.524882 4.138698 7.343671 5.119425 4.769652 26 C 9.089180 9.062413 2.503048 10.450080 10.429769 27 C 8.086092 7.495283 2.473957 9.374119 8.860151 28 C 10.280431 10.050631 3.768628 11.631385 11.428050 29 C 9.401578 8.657403 3.750135 10.671023 10.009285 30 C 10.425302 9.874092 4.258832 11.736598 11.242202 31 C 11.767852 11.088272 5.685660 13.063112 12.444251 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117597 4.453683 3.625834 5.440117 5.704316 34 H 2.948120 4.201326 4.645735 4.234731 5.203378 35 H 4.561434 3.783869 4.042500 5.577371 4.943089 36 H 3.386644 2.934392 5.317676 4.161639 3.785819 37 H 4.563286 4.567143 4.301578 5.516601 5.516057 38 H 3.950529 2.846107 4.892415 4.996618 4.154608 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636185 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350074 4.695248 7.061111 4.014609 5.210210 43 H 7.542366 8.249845 2.210084 8.887723 9.511551 44 H 5.392706 4.652206 8.082066 5.858645 5.164944 45 H 9.207301 9.450298 2.733279 10.574890 10.795517 46 H 7.330130 6.545250 2.659115 8.569884 7.894923 47 H 11.206148 11.074276 4.641328 12.567706 12.451901 48 H 9.742653 8.743333 4.614765 10.953840 10.057227 21 22 23 24 25 21 C 0.000000 22 C 6.791835 0.000000 23 C 4.761740 8.799861 0.000000 24 C 7.889490 2.532270 9.736539 0.000000 25 C 2.086654 7.655505 5.204228 8.115823 0.000000 26 C 8.910426 3.019372 11.032938 1.398951 9.209984 27 C 8.126279 3.764533 9.687890 1.398626 8.015480 28 C 9.991211 4.398999 12.128452 2.417414 10.087830 29 C 9.296257 4.943703 10.913599 2.418030 9.005903 30 C 10.170392 5.203059 12.078941 2.792512 9.998610 31 C 11.424566 6.606478 13.343506 4.219359 11.110366 32 H 4.767754 4.222081 4.827320 5.677456 5.908664 33 H 3.239184 3.779416 6.088764 4.654221 3.879718 34 H 2.642705 4.402548 5.188256 5.930542 4.126456 35 H 6.314931 4.844165 5.705704 4.822755 6.493042 36 H 5.973259 5.788578 4.299592 6.342469 6.424441 37 H 6.864156 4.693259 5.910819 5.330221 7.510002 38 H 3.744635 5.589157 5.043352 5.593852 3.222447 39 H 4.669778 7.182501 3.363347 7.317106 4.217489 40 H 4.587832 8.500840 2.156269 9.957264 5.816606 41 H 5.637131 9.353546 2.136792 9.739876 5.278691 42 H 1.077124 6.819305 4.894629 8.231665 3.143080 43 H 7.507754 1.076271 9.767084 2.938355 8.439188 44 H 3.127449 8.503147 5.729775 8.726123 1.077030 45 H 9.004983 2.721328 11.277815 2.156389 9.523201 46 H 7.544286 4.025676 8.785922 2.139168 7.330812 47 H 10.825717 5.057553 13.115257 3.397043 10.980240 48 H 9.665391 5.881907 11.063430 3.397907 9.161368 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060036 7.491157 8.366735 33 H 5.700678 4.999847 6.807994 6.231113 7.041176 34 H 6.923201 6.443531 8.159188 7.755383 8.531009 35 H 6.172965 4.573603 7.098136 5.754567 6.922988 36 H 7.650983 6.267273 8.691250 7.496013 8.627388 37 H 6.514733 5.462706 7.588464 6.702711 7.674115 38 H 6.891048 5.291604 7.754814 6.369181 7.531026 39 H 8.694444 6.920969 9.574786 7.990981 9.265929 40 H 11.121552 10.208017 12.351322 11.532248 12.544065 41 H 11.112946 9.385144 12.036479 10.454515 11.740951 42 H 9.187443 8.623237 10.347406 9.848514 10.652732 43 H 2.910397 4.307467 4.243381 5.305603 5.282746 44 H 9.823139 8.485898 10.599451 9.368203 10.394074 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358920 3.320351 0.000000 34 H 9.900591 2.562848 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684681 0.000000 36 H 9.896345 2.503583 4.718169 4.514450 1.770872 37 H 8.971598 2.478919 4.893472 4.822192 1.768347 38 H 8.703051 4.021759 2.542108 3.481320 3.451790 39 H 10.411931 4.275011 4.487699 4.651916 3.447656 40 H 13.897050 4.515764 6.118435 4.701824 6.461008 41 H 12.878494 5.762687 6.552194 6.205034 5.489086 42 H 11.953063 4.685816 3.631671 2.541023 6.706780 43 H 6.615913 5.155742 4.595139 5.162646 5.902277 44 H 11.418268 6.842988 4.766721 5.174416 7.102118 45 H 4.570566 6.835339 5.862773 6.895503 6.658327 46 H 4.585395 5.543560 4.556059 5.982326 3.686144 47 H 2.667186 8.938091 7.672364 8.974636 8.124955 48 H 2.667297 8.013400 6.747013 8.315298 5.951578 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055453 4.604979 2.384971 0.000000 40 H 4.984581 6.186030 5.968011 4.938623 0.000000 41 H 4.434148 6.199484 4.709915 2.494028 4.285751 42 H 6.207932 6.989140 4.556789 5.337896 4.230147 43 H 6.830526 5.666496 6.564189 8.234043 9.338797 44 H 7.101545 8.264566 3.739658 4.574161 6.584465 45 H 7.986001 6.764709 7.383908 9.193940 11.159237 46 H 5.410240 4.809985 4.430578 5.916699 9.453752 47 H 9.686117 8.518122 8.764755 10.624364 13.251020 48 H 7.716470 7.080957 6.490654 7.973170 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128152 0.000000 43 H 10.392407 7.465826 0.000000 44 H 5.474072 4.155702 9.290454 0.000000 45 H 11.551907 9.162433 2.247661 10.213640 0.000000 46 H 8.373059 8.100891 4.775005 7.773802 4.281633 47 H 13.082138 11.137011 4.691919 11.499537 2.448972 48 H 10.396495 10.303183 6.323593 9.414991 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899115 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7654216755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256021974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 236. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003224 -0.000001945 2 9 0.000000438 -0.000003503 -0.000000792 3 9 0.000000172 -0.000000132 -0.000000632 4 8 -0.000000317 0.000001428 0.000000556 5 7 -0.000000629 -0.000001813 0.000003115 6 7 0.000000300 0.000000148 -0.000001393 7 7 -0.000001034 -0.000000482 0.000003739 8 7 -0.000001387 -0.000002672 0.000004930 9 7 -0.000000347 0.000005054 0.000000484 10 6 -0.000000076 -0.000000299 0.000000132 11 6 0.000000517 -0.000000893 -0.000001902 12 6 -0.000000158 -0.000001925 0.000001374 13 6 0.000000156 -0.000000247 -0.000000154 14 6 0.000000644 0.000001101 -0.000003098 15 6 0.000000430 -0.000001040 -0.000001821 16 6 0.000000246 -0.000001757 -0.000000769 17 6 -0.000000116 0.000001368 0.000000096 18 6 0.000000425 -0.000000583 -0.000001295 19 6 0.000000211 -0.000001868 -0.000000805 20 6 -0.000000005 0.000001458 -0.000000024 21 6 -0.000000606 -0.000002743 0.000003626 22 6 0.000000484 -0.000002499 -0.000001683 23 6 0.000000121 -0.000000233 -0.000000309 24 6 0.000000130 0.000000569 -0.000001002 25 6 -0.000000846 -0.000000263 0.000005658 26 6 0.000000248 -0.000000063 -0.000000977 27 6 -0.000000041 0.000002456 -0.000000514 28 6 0.000000167 0.000001068 -0.000000705 29 6 -0.000000117 0.000003651 -0.000000144 30 6 -0.000000082 0.000002891 -0.000000180 31 6 -0.000000414 0.000004168 0.000000191 32 1 0.000000695 -0.000001864 -0.000002473 33 1 -0.000000283 -0.000001670 0.000001649 34 1 0.000000013 -0.000003191 0.000000746 35 1 0.000000474 0.000002231 -0.000002630 36 1 0.000000671 0.000001316 -0.000003269 37 1 0.000001006 0.000000722 -0.000004501 38 1 -0.000000531 0.000001513 0.000001868 39 1 -0.000000228 0.000002610 0.000000429 40 1 0.000000462 -0.000003097 -0.000001097 41 1 -0.000000213 0.000002701 0.000000162 42 1 -0.000000453 -0.000004335 0.000003069 43 1 0.000000585 -0.000003438 -0.000001684 44 1 -0.000001494 0.000000377 0.000006267 45 1 0.000000392 -0.000001547 -0.000001319 46 1 -0.000000053 0.000002985 -0.000000477 47 1 0.000000102 0.000000512 -0.000000680 48 1 -0.000000336 0.000005054 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001870 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 0.000000055 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= 6.87D-11 DEPred=-1.92D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.55322059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 -0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 -0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.410427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744624 -1.568430 2.601304 2 9 0 -3.556840 -0.948637 1.732519 3 9 0 -6.924161 -0.956245 -1.508453 4 8 0 -0.782461 0.317877 -1.213052 5 7 0 -2.185528 1.986130 0.811777 6 7 0 1.563814 -1.043255 0.235932 7 7 0 -1.977175 2.728120 -0.296788 8 7 0 -3.800008 3.456461 0.806322 9 7 0 8.661258 0.770444 -1.745198 10 6 0 -1.503147 -0.183670 -0.114872 11 6 0 -0.863787 -1.545498 0.272742 12 6 0 -1.377448 0.813520 1.056473 13 6 0 -2.968396 -0.395092 -0.486708 14 6 0 -0.773879 -2.473131 -0.935628 15 6 0 0.492093 -1.363900 0.888209 16 6 0 -3.929420 -0.769895 0.444903 17 6 0 -3.407396 -0.218014 -1.795944 18 6 0 2.656649 -0.934448 1.064375 19 6 0 -5.260751 -0.965012 0.137135 20 6 0 -4.734525 -0.403547 -2.158110 21 6 0 -3.281081 2.423665 1.445408 22 6 0 2.397085 -1.182577 2.384957 23 6 0 -5.637956 -0.774190 -1.180010 24 6 0 3.953445 -0.572926 0.482731 25 6 0 -2.970389 3.596939 -0.251949 26 6 0 5.120810 -0.537400 1.252837 27 6 0 4.031237 -0.254647 -0.876975 28 6 0 6.331911 -0.191553 0.686068 29 6 0 5.237736 0.091860 -1.455187 30 6 0 6.396818 0.125686 -0.674850 31 6 0 7.646050 0.481571 -1.265323 32 1 0 -1.518432 -1.986320 1.025287 33 1 0 -0.334425 1.113633 1.139840 34 1 0 -1.701181 0.378220 1.996740 35 1 0 -0.098825 -2.050039 -1.675079 36 1 0 -1.754760 -2.608258 -1.388271 37 1 0 -0.394633 -3.447271 -0.632346 38 1 0 -1.022495 1.255029 -1.303287 39 1 0 -2.679143 0.066388 -2.540511 40 1 0 -5.972092 -1.251225 0.896113 41 1 0 -5.068056 -0.265303 -3.175537 42 1 0 -3.649212 1.970904 2.350772 43 1 0 3.071658 -1.160811 3.223310 44 1 0 -3.091773 4.355839 -1.006489 45 1 0 5.088279 -0.786928 2.303821 46 1 0 3.129392 -0.282503 -1.469864 47 1 0 7.228776 -0.167827 1.287722 48 1 0 5.289338 0.337082 -2.506089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431877 0.000000 3 F 8.722107 4.673629 0.000000 4 O 4.521002 4.240003 6.279421 0.000000 5 N 4.941973 3.367658 6.041166 2.975164 0.000000 6 N 2.557707 5.335712 8.665805 3.075263 4.854517 7 N 5.853843 4.486866 6.286123 2.841858 1.350139 8 N 7.008935 4.507978 5.881368 4.799393 2.183677 9 N 9.329282 12.819192 15.682563 9.469520 11.210209 10 C 3.787829 2.866302 5.650339 1.406036 2.456086 11 C 2.830143 3.120854 6.344132 2.384610 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822971 14 C 3.954014 4.145836 6.360427 2.804775 4.993114 15 C 1.743645 4.156821 7.804550 2.977945 4.289313 16 C 5.209070 1.352301 3.580335 3.719598 3.281985 17 C 6.196668 3.606410 3.604895 2.741757 3.626489 18 C 2.533757 6.249326 9.920275 4.310739 5.660412 19 C 6.519261 2.334272 2.339866 4.850144 4.315250 20 C 7.350514 4.101348 2.349901 4.127033 4.585649 21 C 5.786123 3.395717 5.781100 4.212465 1.339089 22 C 1.710648 5.994133 10.104232 5.030561 5.789296 23 C 7.460998 3.583894 1.339904 4.976900 4.848282 24 C 3.971890 7.622829 11.064993 5.108622 6.659132 25 C 6.973049 4.994427 6.159756 4.057462 2.083800 26 C 4.693867 8.700622 12.364525 6.454510 7.742436 27 C 4.962487 8.054192 10.995988 4.859261 6.820641 28 C 6.064792 9.972745 13.458236 7.381088 8.792319 29 C 6.276921 9.412156 12.207093 6.029302 7.989508 30 C 6.749112 10.296840 13.390816 7.201988 8.906626 31 C 8.172087 11.684918 14.643001 8.430262 10.160609 32 H 2.789245 2.394174 6.058284 3.295625 4.033729 33 H 3.239396 3.871458 7.397464 2.523899 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385295 4.978221 6.914432 2.507559 5.179716 36 H 4.821293 3.967513 5.428287 3.088419 5.112160 37 H 3.909532 4.672826 7.043260 3.829356 5.900394 38 H 5.132296 4.527159 6.305671 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328690 3.894471 40 H 6.937043 2.573825 2.602958 5.817468 4.982534 41 H 8.298029 5.180707 2.588763 4.749502 5.410785 42 H 5.647606 2.985714 5.846974 4.863292 2.123937 43 H 2.442976 6.797387 11.061095 6.059873 6.584583 44 H 7.926606 5.987981 6.569428 4.656257 3.121360 45 H 4.423413 8.665485 12.604000 6.932141 7.926179 46 H 4.890311 7.443433 10.076177 3.965981 6.212968 47 H 6.762500 10.822986 14.448039 8.406526 9.669290 48 H 7.097244 9.893116 12.322237 6.207983 8.342735 6 7 8 9 10 6 N 0.000000 7 N 5.200545 0.000000 8 N 7.024484 2.251677 0.000000 9 N 7.588682 10.913599 13.000311 0.000000 10 C 3.204403 2.955726 4.401673 10.338444 0.000000 11 C 2.479284 4.452843 5.824577 10.008104 1.553577 12 C 3.573783 2.420058 3.593955 10.422420 1.543450 13 C 4.635003 3.282231 4.147043 11.755472 1.526406 14 C 2.980253 5.376714 6.881272 10.009895 2.539114 15 C 1.294938 4.924036 6.454821 8.844519 2.525885 16 C 5.503999 4.073999 4.243755 12.872232 2.558087 17 C 5.433459 3.601764 4.519701 12.109172 2.540344 18 C 1.375662 6.061312 7.812496 6.845121 4.388416 19 C 6.825728 4.960784 4.704361 14.155469 3.846243 20 C 6.768289 4.568899 4.955890 13.453466 3.829487 21 C 6.079093 2.197296 1.320752 12.471270 3.520472 22 C 2.309125 6.451315 7.900425 7.753214 4.739069 23 C 7.344575 5.142720 5.022149 14.393500 4.310438 24 C 2.447950 6.832043 8.743952 5.378830 5.503004 25 C 6.506030 1.320352 1.352012 12.062922 4.057659 26 C 3.733926 7.965322 9.784237 4.820108 6.772928 27 C 2.819334 6.733093 8.828035 4.820966 5.587061 28 C 4.864439 8.861795 10.769320 3.501763 7.875894 29 C 4.200723 7.768314 9.905341 3.502154 6.878362 30 C 5.055084 8.777207 10.828813 2.586319 7.925826 31 C 6.447671 9.929326 12.006412 1.159471 9.245209 32 H 3.318538 4.917751 5.905710 10.904193 2.133013 33 H 3.012063 2.714608 4.196468 9.453229 2.150165 34 H 3.972559 3.295220 3.911232 11.024340 2.194048 35 H 2.725793 5.315891 7.083619 9.203211 2.808861 36 H 4.012505 5.451397 6.766099 10.956115 2.750177 37 H 3.220049 6.383768 7.831210 10.051702 3.485351 38 H 3.786859 2.023476 4.124480 9.705935 1.926969 39 H 5.190629 3.551320 4.893897 11.390036 2.707253 40 H 7.567626 5.763467 5.185395 15.006619 4.704597 41 H 7.498335 5.176999 5.595952 13.842424 4.699245 42 H 6.382268 3.221592 2.148243 13.029418 3.914995 43 H 3.348409 7.280494 8.624431 7.723953 5.746921 44 H 7.236596 2.096538 2.144005 12.309935 4.891406 45 H 4.094352 8.308994 9.962454 5.620154 7.047049 46 H 2.437113 6.042929 8.196186 5.637911 4.827649 47 H 5.827901 9.779914 11.619005 3.482953 8.843868 48 H 4.827374 7.962430 10.164585 3.483763 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538316 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890352 3.055434 0.000000 15 C 1.500062 2.874831 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842436 4.483206 17 C 3.537178 3.649800 1.392184 3.572270 4.870704 18 C 3.659718 4.396521 5.859855 4.258648 2.213768 19 C 4.437189 4.369027 2.443129 4.853582 5.815362 20 C 4.711233 4.804661 2.431639 4.632964 6.125347 21 C 4.792985 2.523421 3.431652 5.994498 5.375217 22 C 3.902108 4.471730 6.136366 4.769364 2.429430 23 C 5.049564 5.067011 2.784050 5.158039 6.496367 24 C 4.918914 5.538036 6.991661 5.288679 3.573656 25 C 5.581911 3.463647 3.998928 6.491365 6.156189 26 C 6.147539 6.640098 8.275356 6.579042 4.716044 27 C 5.191282 5.842352 7.011911 5.292850 4.107537 28 C 7.333626 7.783418 9.376169 7.637261 5.959760 29 C 6.549448 7.112658 8.277420 6.556573 5.489251 30 C 7.510470 7.994361 9.381569 7.631563 6.287114 31 C 8.882116 9.323329 10.679010 8.929400 7.695621 32 H 1.090509 2.803561 2.630691 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167201 2.623856 34 H 2.715527 1.085537 2.893331 4.193909 3.012354 35 H 2.152612 4.158873 3.519306 1.086965 2.718532 36 H 2.163852 4.222286 2.680267 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727417 38 H 3.217453 2.426807 2.678848 3.754485 3.735695 39 H 3.715924 3.897552 2.124791 3.557363 4.884525 40 H 5.154607 5.039805 3.415750 5.645330 6.465172 41 H 5.586180 5.717897 3.413973 5.322748 6.973966 42 H 4.943873 2.859311 3.756693 6.230362 5.514564 43 H 4.933716 5.328012 7.129713 5.814388 3.485412 44 H 6.436313 4.443281 4.780872 7.211968 7.010663 45 H 6.334650 6.776647 8.535257 6.906679 4.843736 46 H 4.536222 5.281596 6.177564 4.507748 3.699362 47 H 8.271501 8.665080 10.352901 8.619757 6.853692 48 H 7.009062 7.573961 8.532535 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617184 6.742949 0.000000 19 C 1.380302 2.780238 7.971570 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408838 4.183394 6.832185 4.136883 4.805307 22 C 6.630142 7.218194 1.368531 7.983889 8.491538 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885416 7.713645 1.466523 9.229007 9.082046 25 C 4.524884 4.138691 7.343687 5.119428 4.769645 26 C 9.089195 9.062415 2.503048 10.450093 10.429770 27 C 8.086093 7.495273 2.473957 9.374117 8.860139 28 C 10.280445 10.050632 3.768628 11.631396 11.428049 29 C 9.401580 8.657393 3.750135 10.671021 10.009272 30 C 10.425310 9.874087 4.258832 11.736603 11.242195 31 C 11.767861 11.088267 5.685660 13.063116 12.444242 32 H 2.762136 3.828112 4.305725 3.979552 4.794001 33 H 4.117597 4.453680 3.625859 5.440117 5.704314 34 H 2.948121 4.201324 4.645760 4.234730 5.203376 35 H 4.561420 3.783857 4.042498 5.577354 4.943073 36 H 3.386628 2.934395 5.317672 4.161621 3.785816 37 H 4.563280 4.567144 4.301565 5.516594 5.516056 38 H 3.950531 2.846106 4.892416 4.996620 4.154607 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636193 1.078875 3.402706 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350049 4.695220 7.061145 4.014580 5.210177 43 H 7.542377 8.249844 2.210084 8.887735 9.511552 44 H 5.392711 4.652202 8.082078 5.858651 5.164941 45 H 9.207321 9.450304 2.733279 10.574907 10.795522 46 H 7.330123 6.545235 2.659114 8.569875 7.894906 47 H 11.206166 11.074280 4.641329 12.567721 12.451903 48 H 9.742651 8.743319 4.614765 10.953833 10.057209 21 22 23 24 25 21 C 0.000000 22 C 6.791856 0.000000 23 C 4.761718 8.799867 0.000000 24 C 7.889529 2.532270 9.736539 0.000000 25 C 2.086653 7.655509 5.204227 8.115849 0.000000 26 C 8.910486 3.019375 11.032944 1.398951 9.210029 27 C 8.126304 3.764532 9.687882 1.398626 8.015494 28 C 9.991275 4.399001 12.128455 2.417414 10.087881 29 C 9.296290 4.943702 10.913590 2.418030 9.005925 30 C 10.170444 5.203059 12.078938 2.792512 9.998650 31 C 11.424622 6.606479 13.343502 4.219359 11.110411 32 H 4.767746 4.222083 4.827326 5.677455 5.908663 33 H 3.239188 3.779424 6.088762 4.654256 3.879715 34 H 2.642706 4.402566 5.188255 5.930573 4.126456 35 H 6.314921 4.844167 5.705687 4.822749 6.493038 36 H 5.973243 5.788577 4.299581 6.342462 6.424442 37 H 6.864148 4.693255 5.910815 5.330201 7.510001 38 H 3.744629 5.589150 5.043352 5.593859 3.222444 39 H 4.669757 7.182495 3.363348 7.317100 4.217480 40 H 4.587818 8.500853 2.156269 9.957272 5.816611 41 H 5.637105 9.353545 2.136792 9.739869 5.278682 42 H 1.077124 6.819334 4.894596 8.231710 3.143079 43 H 7.507775 1.076271 9.767092 2.938355 8.439190 44 H 3.127448 8.503148 5.729777 8.726145 1.077030 45 H 9.005052 2.721332 11.277826 2.156389 9.523255 46 H 7.544291 4.025674 8.785907 2.139168 7.330806 47 H 10.825792 5.057556 13.115265 3.397043 10.980301 48 H 9.665414 5.881906 11.063415 3.397907 9.161381 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799315 6.116872 8.060034 7.491155 8.366733 33 H 5.700725 4.999874 6.808043 6.231145 7.041219 34 H 6.923244 6.443553 8.159232 7.755410 8.531046 35 H 6.172953 4.573600 7.098123 5.754561 6.922977 36 H 7.650971 6.267269 8.691236 7.496006 8.627377 37 H 6.514704 5.462693 7.588433 6.702693 7.674088 38 H 6.891064 5.291604 7.754832 6.369186 7.531039 39 H 8.694441 6.920955 9.574782 7.990967 9.265920 40 H 11.121568 10.208017 12.351337 11.532248 12.544072 41 H 11.112943 9.385128 12.036473 10.454498 11.740938 42 H 9.187509 8.623267 10.347477 9.848552 10.652790 43 H 2.910401 4.307466 4.243385 5.305603 5.282747 44 H 9.823180 8.485908 10.599498 9.368222 10.394111 45 H 1.080690 3.393836 2.125610 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763459 0.000000 33 H 8.358965 3.320348 0.000000 34 H 9.900630 2.562844 1.772888 0.000000 35 H 8.158434 3.051447 4.241238 4.684682 0.000000 36 H 9.896332 2.503581 4.718174 4.514446 1.770872 37 H 8.971569 2.478921 4.893476 4.822192 1.768347 38 H 8.703066 4.021760 2.542106 3.481320 3.451792 39 H 10.411921 4.275018 4.487695 4.651913 3.447648 40 H 13.897057 4.515765 6.118435 4.701824 6.460991 41 H 12.878479 5.762695 6.552191 6.205032 5.489072 42 H 11.953125 4.685804 3.631678 2.541024 6.706766 43 H 6.615914 5.155744 4.595143 5.162662 5.902280 44 H 11.418310 6.842989 4.766718 5.174416 7.102114 45 H 4.570566 6.835337 5.862824 6.895552 6.658314 46 H 4.585395 5.543559 4.556071 5.982336 3.686147 47 H 2.667185 8.938089 7.672419 8.974687 8.124940 48 H 2.667297 8.013399 6.747039 8.315318 5.951573 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932991 4.791241 0.000000 39 H 3.055466 4.604984 2.384968 0.000000 40 H 4.984560 6.186021 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207907 6.989127 4.556783 5.337871 4.230120 43 H 6.830526 5.666494 6.564179 8.234037 9.338813 44 H 7.101549 8.264567 3.739656 4.574153 6.584473 45 H 7.985985 6.764675 7.383927 9.193941 11.159257 46 H 5.410243 4.809984 4.430567 5.916679 9.453745 47 H 9.686101 8.518085 8.764777 10.624363 13.251038 48 H 7.716466 7.080944 6.490654 7.973152 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.128118 0.000000 43 H 10.392407 7.465859 0.000000 44 H 5.474067 4.155701 9.290452 0.000000 45 H 11.551909 9.162510 2.247668 10.213690 0.000000 46 H 8.373038 8.100900 4.775002 7.773792 4.281633 47 H 13.082135 11.137094 4.691924 11.499595 2.448973 48 H 10.396472 10.303210 6.323592 9.415000 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899120 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650764573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252569647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3641 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3109 587. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000003415 -0.000002120 2 9 0.000000386 -0.000003447 -0.000000927 3 9 0.000000128 -0.000000150 -0.000000600 4 8 -0.000000094 0.000001353 0.000000721 5 7 -0.000000587 -0.000001837 0.000002924 6 7 0.000000296 0.000000171 -0.000001408 7 7 -0.000000673 0.000000227 0.000004306 8 7 -0.000000532 -0.000001820 0.000005452 9 7 -0.000000467 0.000005122 0.000000500 10 6 0.000000064 -0.000000330 -0.000000123 11 6 0.000000466 -0.000000452 -0.000001891 12 6 -0.000000221 -0.000001870 0.000001314 13 6 -0.000000039 -0.000000323 -0.000000163 14 6 0.000000704 0.000000967 -0.000003201 15 6 0.000000509 -0.000001015 -0.000001722 16 6 0.000000267 -0.000001934 -0.000000470 17 6 -0.000000134 0.000001346 0.000000084 18 6 0.000000307 -0.000000664 -0.000001392 19 6 0.000000317 -0.000001832 -0.000000719 20 6 -0.000000109 0.000001408 -0.000000036 21 6 -0.000000884 -0.000003239 0.000003671 22 6 0.000000551 -0.000002411 -0.000001652 23 6 0.000000114 -0.000000130 -0.000000609 24 6 0.000000239 0.000000596 -0.000000905 25 6 -0.000001717 -0.000001126 0.000004661 26 6 0.000000209 -0.000000109 -0.000001015 27 6 -0.000000002 0.000002445 -0.000000533 28 6 0.000000003 0.000001044 -0.000000533 29 6 -0.000000245 0.000003588 -0.000000185 30 6 -0.000000164 0.000002954 -0.000000229 31 6 -0.000000148 0.000004087 0.000000163 32 1 0.000000657 -0.000001869 -0.000002409 33 1 -0.000000300 -0.000001630 0.000001687 34 1 -0.000000001 -0.000003293 0.000000826 35 1 0.000000490 0.000002235 -0.000002643 36 1 0.000000689 0.000001336 -0.000003252 37 1 0.000001003 0.000000731 -0.000004512 38 1 -0.000000527 0.000001375 0.000001963 39 1 -0.000000284 0.000002571 0.000000457 40 1 0.000000407 -0.000003104 -0.000001072 41 1 -0.000000189 0.000002702 0.000000195 42 1 -0.000000462 -0.000004353 0.000003121 43 1 0.000000593 -0.000003379 -0.000001672 44 1 -0.000001461 0.000000403 0.000006302 45 1 0.000000407 -0.000001498 -0.000001356 46 1 -0.000000060 0.000002962 -0.000000515 47 1 0.000000149 0.000000545 -0.000000647 48 1 -0.000000335 0.000005060 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000068 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= -2.27D-11 DEPred=-1.41D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.14318332D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61002 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 -0.00000 -0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94791 -0.00000 0.00000 -0.00000 -0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A23 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 -0.00000 -0.00000 2.13860 A28 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A29 2.03375 -0.00000 0.00000 -0.00000 -0.00000 2.03375 A30 1.91629 0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 -0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 -0.00000 0.00000 -0.00000 -0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 -0.00000 0.00000 -0.00000 -0.00000 1.92622 A55 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 0.00000 0.00000 0.00000 0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 -0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 -0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 -0.00000 0.00000 -0.00000 -0.00000 2.00402 A67 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A68 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 -0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 0.00000 0.00000 2.09057 A76 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10014 A77 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00560 0.00000 0.00000 0.00000 0.00000 0.00561 D2 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13000 D3 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 -0.00000 0.00000 -0.00000 -0.00000 3.02646 D9 0.01472 -0.00000 0.00000 -0.00001 -0.00001 0.01471 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 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D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.138679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568473 2.601288 2 9 0 -3.556833 -0.948627 1.732523 3 9 0 -6.924176 -0.956223 -1.508425 4 8 0 -0.782462 0.317858 -1.213069 5 7 0 -2.185503 1.986127 0.811769 6 7 0 1.563808 -1.043265 0.235924 7 7 0 -1.977160 2.728109 -0.296803 8 7 0 -3.799959 3.456483 0.806339 9 7 0 8.661247 0.770496 -1.745170 10 6 0 -1.503146 -0.183682 -0.114885 11 6 0 -0.863792 -1.545513 0.272728 12 6 0 -1.377432 0.813509 1.056459 13 6 0 -2.968400 -0.395095 -0.486710 14 6 0 -0.773888 -2.473144 -0.935644 15 6 0 0.492087 -1.363922 0.888196 16 6 0 -3.929420 -0.769887 0.444909 17 6 0 -3.407408 -0.218020 -1.795944 18 6 0 2.656641 -0.934463 1.064370 19 6 0 -5.260754 -0.964996 0.137151 20 6 0 -4.734540 -0.403546 -2.158101 21 6 0 -3.281037 2.423680 1.445419 22 6 0 2.397077 -1.182607 2.384948 23 6 0 -5.637967 -0.774176 -1.179993 24 6 0 3.953437 -0.572927 0.482732 25 6 0 -2.970365 3.596937 -0.251954 26 6 0 5.120792 -0.537367 1.252849 27 6 0 4.031237 -0.254670 -0.876978 28 6 0 6.331893 -0.191507 0.686088 29 6 0 5.237736 0.091849 -1.455184 30 6 0 6.396809 0.125710 -0.674835 31 6 0 7.646041 0.481610 -1.265301 32 1 0 -1.518440 -1.986334 1.025272 33 1 0 -0.334405 1.113613 1.139818 34 1 0 -1.701161 0.378213 1.996729 35 1 0 -0.098828 -2.050057 -1.675092 36 1 0 -1.754768 -2.608262 -1.388291 37 1 0 -0.394651 -3.447288 -0.632362 38 1 0 -1.022494 1.255011 -1.303305 39 1 0 -2.679157 0.066372 -2.540517 40 1 0 -5.972093 -1.251199 0.896135 41 1 0 -5.068076 -0.265304 -3.175526 42 1 0 -3.649156 1.970930 2.350793 43 1 0 3.071648 -1.160849 3.223302 44 1 0 -3.091753 4.355834 -1.006496 45 1 0 5.088255 -0.786873 2.303838 46 1 0 3.129399 -0.282553 -1.469877 47 1 0 7.228751 -0.167752 1.287752 48 1 0 5.289344 0.337055 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431867 0.000000 3 F 8.722098 4.673629 0.000000 4 O 4.521011 4.240003 6.279424 0.000000 5 N 4.941980 3.367657 6.041171 2.975166 0.000000 6 N 2.557707 5.335703 8.665806 3.075259 4.854497 7 N 5.853855 4.486861 6.286120 2.841858 1.350139 8 N 7.008938 4.507984 5.881397 4.799402 2.183677 9 N 9.329282 12.819174 15.682571 9.469512 11.210160 10 C 3.787834 2.866302 5.650340 1.406036 2.456088 11 C 2.830142 3.120856 6.344133 2.384609 3.809194 12 C 3.544493 2.883049 6.362150 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411270 2.822976 14 C 3.954008 4.145847 6.360438 2.804769 4.993116 15 C 1.743645 4.156815 7.804548 2.977948 4.289307 16 C 5.209063 1.352301 3.580336 3.719600 3.281987 17 C 6.196668 3.606410 3.604895 2.741760 3.626497 18 C 2.533757 6.249311 9.920273 4.310739 5.660390 19 C 6.519253 2.334272 2.339866 4.850145 4.315252 20 C 7.350511 4.101349 2.349901 4.127036 4.585657 21 C 5.786123 3.395725 5.781124 4.212472 1.339089 22 C 1.710648 5.994118 10.104225 5.030566 5.789284 23 C 7.460991 3.583895 1.339904 4.976903 4.848288 24 C 3.971890 7.622813 11.064994 5.108618 6.659099 25 C 6.973059 4.994422 6.159758 4.057465 2.083801 26 C 4.693865 8.700598 12.364520 6.454501 7.742385 27 C 4.962488 8.054184 10.995999 4.859264 6.820623 28 C 6.064790 9.972721 13.458234 7.381077 8.792265 29 C 6.276922 9.412147 12.207104 6.029303 7.989483 30 C 6.749111 10.296822 13.390821 7.201982 8.906583 31 C 8.172086 11.684901 14.643008 8.430256 10.160563 32 H 2.789241 2.394177 6.058278 3.295624 4.033732 33 H 3.239409 3.871457 7.397466 2.523898 2.072549 34 H 3.183852 2.296481 6.430141 3.339229 2.055263 35 H 4.385288 4.978232 6.914451 2.507557 5.179717 36 H 4.821289 3.967531 5.428300 3.088407 5.112162 37 H 3.909524 4.672834 7.043265 3.829353 5.900394 38 H 5.132309 4.527157 6.305671 0.971603 2.522035 39 H 6.390080 4.478773 4.486769 2.328694 3.894480 40 H 6.937032 2.573825 2.602957 5.817469 4.982535 41 H 8.298026 5.180707 2.588764 4.749505 5.410793 42 H 5.647599 2.985732 5.847012 4.863301 2.123937 43 H 2.442975 6.797369 11.061086 6.059879 6.584572 44 H 7.926618 5.987974 6.569426 4.656259 3.121360 45 H 4.423411 8.665455 12.603989 6.932128 7.926119 46 H 4.890313 7.443435 10.076194 3.965994 6.212970 47 H 6.762498 10.822957 14.448032 8.406513 9.669226 48 H 7.097245 9.893112 12.322255 6.207987 8.342719 6 7 8 9 10 6 N 0.000000 7 N 5.200530 0.000000 8 N 7.024464 2.251676 0.000000 9 N 7.588683 10.913556 13.000245 0.000000 10 C 3.204396 2.955725 4.401682 10.338432 0.000000 11 C 2.479284 4.452841 5.824583 10.008106 1.553576 12 C 3.573762 2.420059 3.593955 10.422382 1.543451 13 C 4.635000 3.282229 4.147061 11.755467 1.526407 14 C 2.980260 5.376710 6.881285 10.009911 2.539114 15 C 1.294938 4.924035 6.454817 8.844520 2.525885 16 C 5.503995 4.073994 4.243771 12.872223 2.558087 17 C 5.433461 3.601765 4.519728 12.109177 2.540345 18 C 1.375662 6.061298 7.812469 6.845121 4.388410 19 C 6.825725 4.960779 4.704381 14.155465 3.846244 20 C 6.768292 4.568899 4.955922 13.453475 3.829488 21 C 6.079071 2.197296 1.320752 12.471208 3.520480 22 C 2.309125 6.451312 7.900406 7.753213 4.739067 23 C 7.344576 5.142717 5.022177 14.393504 4.310439 24 C 2.447950 6.832019 8.743913 5.378830 5.502995 25 C 6.506014 1.320352 1.352012 12.062871 4.057659 26 C 3.733927 7.965279 9.784171 4.820108 6.772913 27 C 2.819334 6.733083 8.828015 4.820966 5.587059 28 C 4.864440 8.861749 10.769249 3.501764 7.875878 29 C 4.200724 7.768297 9.905311 3.502154 6.878358 30 C 5.055085 8.777171 10.828758 2.586319 7.925816 31 C 6.447673 9.929286 12.006351 1.159471 9.245198 32 H 3.318539 4.917751 5.905718 10.904196 2.133013 33 H 3.012036 2.714612 4.196465 9.453181 2.150165 34 H 3.972537 3.295220 3.911231 11.024300 2.194048 35 H 2.725797 5.315889 7.083632 9.203224 2.808863 36 H 4.012509 5.451390 6.766116 10.956128 2.750175 37 H 3.220063 6.383765 7.831221 10.051733 3.485350 38 H 3.786852 2.023475 4.124487 9.705917 1.926968 39 H 5.190633 3.551323 4.893923 11.390046 2.707253 40 H 7.567623 5.763461 5.185412 15.006612 4.704598 41 H 7.498339 5.177000 5.595986 13.842439 4.699246 42 H 6.382244 3.221592 2.148243 13.029351 3.915007 43 H 3.348409 7.280494 8.624411 7.723952 5.746920 44 H 7.236582 2.096538 2.144005 12.309886 4.891406 45 H 4.094354 8.308942 9.962376 5.620155 7.047030 46 H 2.437113 6.042940 8.196191 5.637911 4.827655 47 H 5.827902 9.779857 11.618919 3.482954 8.843849 48 H 4.827374 7.962422 10.164568 3.483762 7.219900 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890351 3.055439 0.000000 15 C 1.500062 2.874825 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389944 3.842446 4.483203 17 C 3.537177 3.649803 1.392184 3.572272 4.870704 18 C 3.659717 4.396500 5.859851 4.258653 2.213768 19 C 4.437190 4.369027 2.443129 4.853593 5.815359 20 C 4.711232 4.804664 2.431639 4.632969 6.125347 21 C 4.792991 2.523421 3.431670 5.994509 5.375211 22 C 3.902107 4.471720 6.136362 4.769364 2.429429 23 C 5.049565 5.067013 2.784050 5.158048 6.496366 24 C 4.918915 5.538007 6.991657 5.288688 3.573656 25 C 5.581911 3.463648 3.998929 6.491366 6.156187 26 C 6.147540 6.640056 8.275345 6.579058 4.716045 27 C 5.191283 5.842336 7.011915 5.292854 4.107538 28 C 7.333627 7.783375 9.376159 7.637278 5.959760 29 C 6.549449 7.112636 8.277422 6.556580 5.489252 30 C 7.510472 7.994327 9.381565 7.631576 6.287114 31 C 8.882118 9.323292 10.679006 8.929415 7.695621 32 H 1.090509 2.803564 2.630687 2.153261 2.109125 33 H 2.846585 1.088539 3.443795 4.167195 2.623849 34 H 2.715527 1.085537 2.893332 4.193910 3.012344 35 H 2.152612 4.158871 3.519317 1.086965 2.718530 36 H 2.163852 4.222286 2.680272 1.088701 3.432074 37 H 2.157784 4.687468 3.995156 1.088465 2.727419 38 H 3.217452 2.426807 2.678848 3.754480 3.735698 39 H 3.715921 3.897556 2.124791 3.557360 4.884527 40 H 5.154609 5.039805 3.415750 5.645343 6.465168 41 H 5.586178 5.717901 3.413973 5.322751 6.973967 42 H 4.943883 2.859311 3.756718 6.230380 5.514556 43 H 4.933716 5.328003 7.129709 5.814388 3.485412 44 H 6.436312 4.443282 4.780871 7.211967 7.010662 45 H 6.334652 6.776598 8.535241 6.906698 4.843737 46 H 4.536223 5.281595 6.177575 4.507743 3.699363 47 H 8.271502 8.665030 10.352887 8.619777 6.853693 48 H 7.009064 7.573946 8.532542 6.864860 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617176 6.742950 0.000000 19 C 1.380302 2.780238 7.971563 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408854 4.183417 6.832155 4.136903 4.805333 22 C 6.630132 7.218194 1.368531 7.983879 8.491536 23 C 2.357850 2.379937 8.594381 1.383318 1.382115 24 C 7.885408 7.713647 1.466523 9.229001 9.082050 25 C 4.524882 4.138697 7.343670 5.119426 4.769651 26 C 9.089179 9.062412 2.503048 10.450079 10.429768 27 C 8.086093 7.495284 2.473957 9.374120 8.860152 28 C 10.280430 10.050630 3.768628 11.631384 11.428049 29 C 9.401579 8.657404 3.750136 10.671024 10.009286 30 C 10.425302 9.874092 4.258832 11.736598 11.242202 31 C 11.767852 11.088272 5.685660 13.063112 12.444251 32 H 2.762134 3.828105 4.305725 3.979548 4.793994 33 H 4.117597 4.453683 3.625833 5.440117 5.704317 34 H 2.948121 4.201326 4.645735 4.234731 5.203378 35 H 4.561434 3.783869 4.042500 5.577371 4.943089 36 H 3.386644 2.934392 5.317676 4.161639 3.785819 37 H 4.563286 4.567143 4.301578 5.516601 5.516056 38 H 3.950529 2.846108 4.892414 4.996618 4.154609 39 H 3.342941 1.079637 6.516719 3.859828 2.142817 40 H 2.146574 3.859062 8.636184 1.078875 3.402706 41 H 3.828667 2.159468 8.837180 3.391242 1.079588 42 H 3.350078 4.695250 7.061110 4.014613 5.210213 43 H 7.542365 8.249844 2.210084 8.887723 9.511550 44 H 5.392706 4.652205 8.082064 5.858646 5.164944 45 H 9.207300 9.450296 2.733279 10.574888 10.795515 46 H 7.330131 6.545252 2.659115 8.569886 7.894925 47 H 11.206146 11.074275 4.641328 12.567705 12.451900 48 H 9.742655 8.743335 4.614766 10.953841 10.057228 21 22 23 24 25 21 C 0.000000 22 C 6.791833 0.000000 23 C 4.761742 8.799861 0.000000 24 C 7.889489 2.532270 9.736539 0.000000 25 C 2.086654 7.655503 5.204228 8.115822 0.000000 26 C 8.910422 3.019372 11.032937 1.398951 9.209979 27 C 8.126281 3.764533 9.687890 1.398626 8.015483 28 C 9.991207 4.398998 12.128451 2.417414 10.087826 29 C 9.296259 4.943703 10.913600 2.418030 9.005905 30 C 10.170390 5.203059 12.078941 2.792512 9.998609 31 C 11.424564 6.606478 13.343506 4.219359 11.110364 32 H 4.767755 4.222081 4.827320 5.677456 5.908664 33 H 3.239183 3.779414 6.088764 4.654220 3.879718 34 H 2.642705 4.402548 5.188256 5.930542 4.126456 35 H 6.314932 4.844165 5.705705 4.822755 6.493041 36 H 5.973261 5.788578 4.299593 6.342469 6.424440 37 H 6.864157 4.693260 5.910819 5.330221 7.510001 38 H 3.744635 5.589155 5.043352 5.593851 3.222447 39 H 4.669780 7.182500 3.363347 7.317106 4.217489 40 H 4.587835 8.500840 2.156269 9.957264 5.816606 41 H 5.637133 9.353546 2.136792 9.739876 5.278690 42 H 1.077124 6.819304 4.894632 8.231663 3.143080 43 H 7.507751 1.076271 9.767084 2.938355 8.439186 44 H 3.127449 8.503145 5.729775 8.726121 1.077030 45 H 9.004976 2.721328 11.277814 2.156389 9.523194 46 H 7.544292 4.025676 8.785923 2.139168 7.330818 47 H 10.825711 5.057553 13.115256 3.397043 10.980234 48 H 9.665395 5.881907 11.063431 3.397907 9.161373 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799317 6.116873 8.060036 7.491157 8.366735 33 H 5.700674 4.999850 6.807991 6.231115 7.041175 34 H 6.923199 6.443534 8.159186 7.755385 8.531010 35 H 6.172966 4.573602 7.098137 5.754566 6.922988 36 H 7.650984 6.267271 8.691251 7.496011 8.627388 37 H 6.514736 5.462704 7.588467 6.702710 7.674115 38 H 6.891045 5.291605 7.754811 6.369183 7.531025 39 H 8.694443 6.920970 9.574785 7.990982 9.265929 40 H 11.121551 10.208018 12.351322 11.532248 12.544065 41 H 11.112946 9.385144 12.036478 10.454516 11.740951 42 H 9.187439 8.623239 10.347402 9.848516 10.652731 43 H 2.910396 4.307467 4.243381 5.305603 5.282746 44 H 9.823133 8.485901 10.599446 9.368205 10.394073 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358920 3.320351 0.000000 34 H 9.900591 2.562849 1.772888 0.000000 35 H 8.158447 3.051447 4.241229 4.684681 0.000000 36 H 9.896345 2.503583 4.718169 4.514450 1.770872 37 H 8.971599 2.478919 4.893472 4.822193 1.768347 38 H 8.703050 4.021759 2.542107 3.481320 3.451790 39 H 10.411931 4.275011 4.487699 4.651916 3.447656 40 H 13.897050 4.515764 6.118435 4.701824 6.461009 41 H 12.878494 5.762687 6.552194 6.205034 5.489087 42 H 11.953062 4.685818 3.631671 2.541023 6.706782 43 H 6.615913 5.155742 4.595137 5.162645 5.902277 44 H 11.418266 6.842988 4.766721 5.174416 7.102117 45 H 4.570566 6.835339 5.862767 6.895500 6.658329 46 H 4.585395 5.543560 4.556065 5.982331 3.686141 47 H 2.667186 8.938092 7.672360 8.974634 8.124956 48 H 2.667297 8.013400 6.747017 8.315301 5.951575 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932979 4.791238 0.000000 39 H 3.055452 4.604979 2.384971 0.000000 40 H 4.984581 6.186030 5.968011 4.938623 0.000000 41 H 4.434148 6.199484 4.709915 2.494028 4.285751 42 H 6.207935 6.989142 4.556790 5.337898 4.230151 43 H 6.830526 5.666497 6.564187 8.234042 9.338797 44 H 7.101544 8.264566 3.739657 4.574160 6.584466 45 H 7.986003 6.764713 7.383903 9.193938 11.159235 46 H 5.410237 4.809981 4.430582 5.916701 9.453753 47 H 9.686119 8.518125 8.764751 10.624363 13.251019 48 H 7.716468 7.080954 6.490657 7.973172 11.870874 41 42 43 44 45 41 H 0.000000 42 H 6.128154 0.000000 43 H 10.392407 7.465824 0.000000 44 H 5.474072 4.155702 9.290452 0.000000 45 H 11.551906 9.162426 2.247660 10.213632 0.000000 46 H 8.373060 8.100896 4.775005 7.773808 4.281633 47 H 13.082137 11.137005 4.691919 11.499530 2.448972 48 H 10.396496 10.303186 6.323593 9.414996 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899114 0.0621046 0.0603550 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7653648653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7255453899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3397 3110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1293 809. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003112 -0.000001980 2 9 0.000000406 -0.000003496 -0.000000876 3 9 0.000000135 -0.000000139 -0.000000652 4 8 -0.000000402 0.000001471 0.000000524 5 7 -0.000000663 -0.000001643 0.000003131 6 7 0.000000361 0.000000169 -0.000001421 7 7 -0.000001273 -0.000000980 0.000003591 8 7 -0.000001889 -0.000003006 0.000004674 9 7 -0.000000448 0.000005017 0.000000535 10 6 -0.000000106 -0.000000295 0.000000156 11 6 0.000000478 -0.000000880 -0.000001903 12 6 -0.000000207 -0.000001805 0.000001365 13 6 0.000000109 -0.000000256 -0.000000117 14 6 0.000000634 0.000001066 -0.000003102 15 6 0.000000408 -0.000001143 -0.000001762 16 6 0.000000267 -0.000001728 -0.000000773 17 6 0.000000004 0.000001371 0.000000220 18 6 0.000000410 -0.000000528 -0.000001236 19 6 0.000000318 -0.000001863 -0.000000765 20 6 -0.000000055 0.000001461 -0.000000086 21 6 -0.000000243 -0.000002753 0.000003692 22 6 0.000000512 -0.000002597 -0.000001673 23 6 0.000000133 -0.000000251 -0.000000248 24 6 0.000000130 0.000000591 -0.000001010 25 6 -0.000000351 0.000000240 0.000006033 26 6 0.000000222 -0.000000085 -0.000000975 27 6 -0.000000072 0.000002458 -0.000000491 28 6 0.000000148 0.000001030 -0.000000560 29 6 -0.000000242 0.000003644 -0.000000212 30 6 -0.000000213 0.000002846 -0.000000115 31 6 -0.000000040 0.000004282 0.000000009 32 1 0.000000705 -0.000001873 -0.000002473 33 1 -0.000000290 -0.000001690 0.000001650 34 1 0.000000028 -0.000003197 0.000000731 35 1 0.000000476 0.000002238 -0.000002632 36 1 0.000000677 0.000001313 -0.000003268 37 1 0.000001008 0.000000724 -0.000004502 38 1 -0.000000524 0.000001506 0.000001851 39 1 -0.000000216 0.000002631 0.000000399 40 1 0.000000466 -0.000003099 -0.000001114 41 1 -0.000000219 0.000002708 0.000000144 42 1 -0.000000477 -0.000004310 0.000003041 43 1 0.000000575 -0.000003440 -0.000001710 44 1 -0.000001521 0.000000384 0.000006241 45 1 0.000000399 -0.000001557 -0.000001331 46 1 -0.000000052 0.000002998 -0.000000473 47 1 0.000000139 0.000000503 -0.000000690 48 1 -0.000000315 0.000005074 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000670 RMS 0.000000104 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= -1.32D-11 DEPred=-2.14D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.64271357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Quartic linear search produced a step of -0.31287. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 -0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 -0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 -0.00000 0.00000 0.00000 2.49510 R13 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 -0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 -0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 0.00000 -0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 -0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 -0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 0.00000 -0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 -0.00000 -0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 -0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 -0.00000 0.00000 0.00000 2.64356 R48 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R49 2.64125 0.00000 -0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 -0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 -0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 -0.00000 0.00000 0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.665210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744618 -1.568494 2.601279 2 9 0 -3.556824 -0.948623 1.732527 3 9 0 -6.924182 -0.956224 -1.508406 4 8 0 -0.782470 0.317860 -1.213081 5 7 0 -2.185501 1.986128 0.811763 6 7 0 1.563807 -1.043255 0.235921 7 7 0 -1.977164 2.728109 -0.296810 8 7 0 -3.799962 3.456479 0.806338 9 7 0 8.661254 0.770494 -1.745158 10 6 0 -1.503147 -0.183679 -0.114892 11 6 0 -0.863792 -1.545510 0.272719 12 6 0 -1.377427 0.813512 1.056451 13 6 0 -2.968402 -0.395093 -0.486710 14 6 0 -0.773887 -2.473140 -0.935654 15 6 0 0.492087 -1.363922 0.888189 16 6 0 -3.929417 -0.769884 0.444915 17 6 0 -3.407416 -0.218019 -1.795941 18 6 0 2.656641 -0.934464 1.064368 19 6 0 -5.260753 -0.964994 0.137163 20 6 0 -4.734550 -0.403546 -2.158092 21 6 0 -3.281033 2.423680 1.445418 22 6 0 2.397077 -1.182629 2.384943 23 6 0 -5.637972 -0.774176 -1.179979 24 6 0 3.953438 -0.572925 0.482735 25 6 0 -2.970367 3.596941 -0.251953 26 6 0 5.120789 -0.537349 1.252858 27 6 0 4.031244 -0.254682 -0.876979 28 6 0 6.331891 -0.191490 0.686098 29 6 0 5.237744 0.091837 -1.455182 30 6 0 6.396813 0.125711 -0.674827 31 6 0 7.646046 0.481610 -1.265291 32 1 0 -1.518440 -1.986333 1.025262 33 1 0 -0.334400 1.113616 1.139806 34 1 0 -1.701152 0.378215 1.996722 35 1 0 -0.098820 -2.050055 -1.675098 36 1 0 -1.754765 -2.608252 -1.388306 37 1 0 -0.394657 -3.447286 -0.632372 38 1 0 -1.022503 1.255012 -1.303318 39 1 0 -2.679169 0.066373 -2.540518 40 1 0 -5.972088 -1.251197 0.896151 41 1 0 -5.068091 -0.265306 -3.175515 42 1 0 -3.649149 1.970928 2.350792 43 1 0 3.071650 -1.160887 3.223297 44 1 0 -3.091759 4.355837 -1.006495 45 1 0 5.088248 -0.786843 2.303850 46 1 0 3.129409 -0.282575 -1.469882 47 1 0 7.228745 -0.167725 1.287767 48 1 0 5.289356 0.337031 -2.506090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431859 0.000000 3 F 8.722091 4.673628 0.000000 4 O 4.521026 4.240003 6.279422 0.000000 5 N 4.941994 3.367655 6.041169 2.975165 0.000000 6 N 2.557707 5.335696 8.665807 3.075266 4.854489 7 N 5.853872 4.486858 6.286117 2.841856 1.350139 8 N 7.008950 4.507979 5.881390 4.799400 2.183677 9 N 9.329283 12.819169 15.682584 9.469526 11.210161 10 C 3.787841 2.866302 5.650340 1.406036 2.456087 11 C 2.830141 3.120855 6.344131 2.384610 3.809193 12 C 3.544506 2.883049 6.362150 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411268 2.822973 14 C 3.954002 4.145851 6.360441 2.804768 4.993115 15 C 1.743645 4.156809 7.804546 2.977956 4.289307 16 C 5.209058 1.352301 3.580335 3.719599 3.281985 17 C 6.196669 3.606410 3.604895 2.741757 3.626495 18 C 2.533757 6.249303 9.920273 4.310751 5.660390 19 C 6.519245 2.334272 2.339866 4.850144 4.315250 20 C 7.350510 4.101348 2.349901 4.127034 4.585655 21 C 5.786133 3.395721 5.781121 4.212471 1.339089 22 C 1.710648 5.994110 10.104222 5.030583 5.789295 23 C 7.460986 3.583894 1.339904 4.976901 4.848286 24 C 3.971890 7.622805 11.064998 5.108631 6.659098 25 C 6.973074 4.994421 6.159760 4.057465 2.083800 26 C 4.693865 8.700586 12.364520 6.454510 7.742375 27 C 4.962488 8.054182 10.996010 4.859281 6.820630 28 C 6.064790 9.972711 13.458238 7.381088 8.792257 29 C 6.276923 9.412145 12.207118 6.029318 7.989490 30 C 6.749112 10.296817 13.390831 7.201995 8.906582 31 C 8.172087 11.684896 14.643020 8.430269 10.160564 32 H 2.789238 2.394175 6.058270 3.295624 4.033732 33 H 3.239429 3.871456 7.397466 2.523900 2.072550 34 H 3.183859 2.296480 6.430140 3.339230 2.055262 35 H 4.385281 4.978238 6.914464 2.507560 5.179719 36 H 4.821286 3.967541 5.428305 3.088397 5.112158 37 H 3.909514 4.672833 7.043261 3.829354 5.900393 38 H 5.132327 4.527156 6.305668 0.971603 2.522035 39 H 6.390085 4.478773 4.486769 2.328691 3.894478 40 H 6.937022 2.573825 2.602957 5.817468 4.982533 41 H 8.298026 5.180707 2.588764 4.749503 5.410792 42 H 5.647605 2.985726 5.847006 4.863299 2.123937 43 H 2.442975 6.797361 11.061083 6.059900 6.584590 44 H 7.926634 5.987974 6.569428 4.656259 3.121360 45 H 4.423411 8.665440 12.603986 6.932135 7.926103 46 H 4.890314 7.443437 10.076209 3.966014 6.212986 47 H 6.762498 10.822944 14.448034 8.406522 9.669214 48 H 7.097246 9.893113 12.322273 6.208004 8.342731 6 7 8 9 10 6 N 0.000000 7 N 5.200526 0.000000 8 N 7.024457 2.251677 0.000000 9 N 7.588684 10.913566 13.000252 0.000000 10 C 3.204395 2.955723 4.401679 10.338436 0.000000 11 C 2.479285 4.452840 5.824581 10.008107 1.553576 12 C 3.573753 2.420059 3.593955 10.422379 1.543450 13 C 4.635000 3.282225 4.147056 11.755475 1.526407 14 C 2.980264 5.376708 6.881283 10.009913 2.539114 15 C 1.294938 4.924037 6.454816 8.844520 2.525886 16 C 5.503992 4.073991 4.243764 12.872226 2.558087 17 C 5.433465 3.601762 4.519722 12.109192 2.540344 18 C 1.375662 6.061304 7.812470 6.845122 4.388413 19 C 6.825723 4.960776 4.704374 14.155470 3.846244 20 C 6.768296 4.568895 4.955915 13.453493 3.829488 21 C 6.079062 2.197296 1.320752 12.471208 3.520478 22 C 2.309125 6.451330 7.900419 7.753214 4.739074 23 C 7.344576 5.142714 5.022169 14.393517 4.310439 24 C 2.447950 6.832025 8.743914 5.378831 5.502997 25 C 6.506010 1.320353 1.352012 12.062880 4.057660 26 C 3.733928 7.965276 9.784163 4.820109 6.772912 27 C 2.819333 6.733098 8.828027 4.820967 5.587065 28 C 4.864441 8.861748 10.769243 3.501764 7.875879 29 C 4.200723 7.768311 9.905323 3.502154 6.878364 30 C 5.055085 8.777178 10.828761 2.586320 7.925819 31 C 6.447673 9.929295 12.006357 1.159471 9.245202 32 H 3.318539 4.917750 5.905715 10.904197 2.133013 33 H 3.012024 2.714614 4.196466 9.453176 2.150165 34 H 3.972525 3.295220 3.911231 11.024292 2.194048 35 H 2.725797 5.315892 7.083635 9.203223 2.808867 36 H 4.012512 5.451382 6.766111 10.956127 2.750172 37 H 3.220075 6.383764 7.831218 10.051741 3.485350 38 H 3.786857 2.023475 4.124485 9.705934 1.926968 39 H 5.190639 3.551320 4.893919 11.390066 2.707253 40 H 7.567619 5.763458 5.185404 15.006614 4.704598 41 H 7.498345 5.176997 5.595979 13.842461 4.699245 42 H 6.382232 3.221592 2.148243 13.029347 3.915004 43 H 3.348409 7.280520 8.624431 7.723953 5.746930 44 H 7.236580 2.096538 2.144005 12.309900 4.891406 45 H 4.094356 8.308933 9.962359 5.620155 7.047027 46 H 2.437111 6.042964 8.196212 5.637911 4.827665 47 H 5.827903 9.779852 11.618907 3.482954 8.843848 48 H 4.827373 7.962443 10.164588 3.483763 7.219908 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055442 0.000000 15 C 1.500062 2.874824 3.847592 2.481826 0.000000 16 C 3.166908 3.064926 1.389943 3.842450 4.483199 17 C 3.537175 3.649802 1.392184 3.572274 4.870706 18 C 3.659718 4.396497 5.859853 4.258654 2.213768 19 C 4.437188 4.369027 2.443129 4.853597 5.815355 20 C 4.711230 4.804663 2.431639 4.632972 6.125348 21 C 4.792989 2.523421 3.431666 5.994508 5.375208 22 C 3.902107 4.471728 6.136364 4.769360 2.429429 23 C 5.049563 5.067013 2.784050 5.158052 6.496364 24 C 4.918915 5.538003 6.991660 5.288690 3.573656 25 C 5.581912 3.463648 3.998930 6.491367 6.156189 26 C 6.147541 6.640046 8.275345 6.579063 4.716045 27 C 5.191283 5.842338 7.011923 5.292852 4.107537 28 C 7.333629 7.783365 9.376160 7.637283 5.959761 29 C 6.549450 7.112637 8.277431 6.556579 5.489252 30 C 7.510473 7.994323 9.381571 7.631578 6.287115 31 C 8.882119 9.323289 10.679013 8.929417 7.695622 32 H 1.090509 2.803567 2.630682 2.153261 2.109124 33 H 2.846586 1.088539 3.443795 4.167194 2.623850 34 H 2.715525 1.085537 2.893330 4.193910 3.012339 35 H 2.152612 4.158871 3.519327 1.086965 2.718528 36 H 2.163852 4.222284 2.680273 1.088701 3.432074 37 H 2.157784 4.687468 3.995155 1.088465 2.727422 38 H 3.217453 2.426809 2.678846 3.754478 3.735706 39 H 3.715920 3.897555 2.124791 3.557361 4.884531 40 H 5.154607 5.039804 3.415750 5.645347 6.465163 41 H 5.586177 5.717900 3.413973 5.322753 6.973968 42 H 4.943879 2.859310 3.756712 6.230378 5.514551 43 H 4.933715 5.328016 7.129713 5.814382 3.485412 44 H 6.436313 4.443282 4.780871 7.211968 7.010665 45 H 6.334654 6.776584 8.535238 6.906707 4.843739 46 H 4.536223 5.281604 6.177588 4.507737 3.699362 47 H 8.271504 8.665018 10.352887 8.619783 6.853693 48 H 7.009064 7.573951 8.532554 6.864856 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617173 6.742956 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080583 2.420807 0.000000 21 C 3.408850 4.183414 6.832153 4.136898 4.805330 22 C 6.630128 7.218200 1.368531 7.983874 8.491539 23 C 2.357850 2.379937 8.594382 1.383318 1.382115 24 C 7.885406 7.713656 1.466523 9.229000 9.082058 25 C 4.524882 4.138699 7.343674 5.119427 4.769654 26 C 9.089173 9.062418 2.503049 10.450075 10.429774 27 C 8.086097 7.495298 2.473957 9.374126 8.860167 28 C 10.280426 10.050638 3.768629 11.631382 11.428058 29 C 9.401584 8.657420 3.750136 10.671031 10.009302 30 C 10.425303 9.874105 4.258833 11.736601 11.242216 31 C 11.767855 11.088287 5.685661 13.063116 12.444266 32 H 2.762129 3.828100 4.305724 3.979542 4.793987 33 H 4.117596 4.453683 3.625831 5.440117 5.704317 34 H 2.948119 4.201325 4.645727 4.234729 5.203377 35 H 4.561443 3.783882 4.042497 5.577382 4.943103 36 H 3.386651 2.934388 5.317676 4.161647 3.785818 37 H 4.563284 4.567141 4.301583 5.516598 5.516054 38 H 3.950528 2.846104 4.892428 4.996616 4.154605 39 H 3.342941 1.079637 6.516729 3.859828 2.142817 40 H 2.146574 3.859062 8.636179 1.078875 3.402706 41 H 3.828667 2.159468 8.837187 3.391242 1.079588 42 H 3.350070 4.695245 7.061104 4.014606 5.210207 43 H 7.542362 8.249851 2.210084 8.887718 9.511554 44 H 5.392706 4.652207 8.082071 5.858646 5.164946 45 H 9.207291 9.450299 2.733279 10.574880 10.795517 46 H 7.330140 6.545270 2.659115 8.569896 7.894943 47 H 11.206141 11.074282 4.641329 12.567700 12.451907 48 H 9.742663 8.743354 4.614766 10.953852 10.057249 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761738 8.799859 0.000000 24 C 7.889485 2.532270 9.736543 0.000000 25 C 2.086654 7.655518 5.204230 8.115825 0.000000 26 C 8.910409 3.019372 11.032938 1.398951 9.209973 27 C 8.126287 3.764534 9.687901 1.398626 8.015498 28 C 9.991196 4.398999 12.128454 2.417414 10.087822 29 C 9.296265 4.943704 10.913612 2.418031 9.005920 30 C 10.170388 5.203060 12.078950 2.792512 9.998615 31 C 11.424563 6.606480 13.343516 4.219360 11.110372 32 H 4.767753 4.222079 4.827313 5.677456 5.908664 33 H 3.239184 3.779428 6.088764 4.654215 3.879718 34 H 2.642704 4.402549 5.188255 5.930532 4.126456 35 H 6.314934 4.844158 5.705717 4.822753 6.493048 36 H 5.973258 5.788575 4.299597 6.342470 6.424437 37 H 6.864155 4.693255 5.910816 5.330229 7.510002 38 H 3.744634 5.589176 5.043349 5.593865 3.222447 39 H 4.669777 7.182510 3.363347 7.317119 4.217491 40 H 4.587831 8.500831 2.156269 9.957260 5.816607 41 H 5.637130 9.353551 2.136792 9.739887 5.278693 42 H 1.077124 6.819307 4.894626 8.231656 3.143079 43 H 7.507766 1.076270 9.767082 2.938355 8.439209 44 H 3.127449 8.503163 5.729776 8.726128 1.077030 45 H 9.004955 2.721327 11.277811 2.156389 9.523180 46 H 7.544307 4.025678 8.785937 2.139168 7.330843 47 H 10.825695 5.057553 13.115257 3.397044 10.980224 48 H 9.665407 5.881909 11.063447 3.397907 9.161395 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708946 3.709408 2.447037 2.447019 1.426848 32 H 6.799317 6.116873 8.060037 7.491156 8.366736 33 H 5.700662 4.999851 6.807980 6.231114 7.041170 34 H 6.923184 6.443530 8.159172 7.755381 8.531000 35 H 6.172967 4.573597 7.098138 5.754562 6.922987 36 H 7.650988 6.267268 8.691254 7.496008 8.627388 37 H 6.514750 5.462705 7.588479 6.702712 7.674123 38 H 6.891054 5.291626 7.754822 6.369202 7.531040 39 H 8.694454 6.920989 9.574798 7.991002 9.265947 40 H 11.121544 10.208020 12.351316 11.532252 12.544064 41 H 11.112955 9.385162 12.036490 10.454536 11.740968 42 H 9.187422 8.623241 10.347387 9.848517 10.652725 43 H 2.910395 4.307469 4.243381 5.305605 5.282747 44 H 9.823130 8.485920 10.599446 9.368225 10.394083 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763462 0.000000 33 H 8.358914 3.320355 0.000000 34 H 9.900583 2.562851 1.772888 0.000000 35 H 8.158445 3.051446 4.241226 4.684680 0.000000 36 H 9.896345 2.503586 4.718166 4.514452 1.770872 37 H 8.971606 2.478916 4.893473 4.822191 1.768348 38 H 8.703066 4.021760 2.542111 3.481321 3.451793 39 H 10.411950 4.275006 4.487699 4.651915 3.447668 40 H 13.897051 4.515758 6.118434 4.701823 6.461019 41 H 12.878514 5.762680 6.552194 6.205033 5.489101 42 H 11.953057 4.685815 3.631671 2.541022 6.706783 43 H 6.615914 5.155739 4.595158 5.162650 5.902269 44 H 11.418278 6.842988 4.766721 5.174416 7.102124 45 H 4.570566 6.835341 5.862751 6.895479 6.658333 46 H 4.585395 5.543558 4.556072 5.982333 3.686131 47 H 2.667186 8.938093 7.672346 8.974616 8.124959 48 H 2.667297 8.013399 6.747020 8.315301 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932968 4.791239 0.000000 39 H 3.055443 4.604978 2.384967 0.000000 40 H 4.984591 6.186027 5.968009 4.938623 0.000000 41 H 4.434145 6.199481 4.709912 2.494029 4.285751 42 H 6.207933 6.989137 4.556789 5.337894 4.230144 43 H 6.830522 5.666488 6.564213 8.234054 9.338788 44 H 7.101540 8.264567 3.739657 4.574162 6.584466 45 H 7.986010 6.764732 7.383908 9.193946 11.159223 46 H 5.410230 4.809975 4.430609 5.916723 9.453761 47 H 9.686124 8.518141 8.764759 10.624375 13.251010 48 H 7.716462 7.080952 6.490680 7.973195 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128149 0.000000 43 H 10.392412 7.465833 0.000000 44 H 5.474075 4.155702 9.290479 0.000000 45 H 11.551911 9.162402 2.247656 10.213621 0.000000 46 H 8.373081 8.100907 4.775008 7.773837 4.281633 47 H 13.082148 11.136986 4.691918 11.499524 2.448972 48 H 10.396521 10.303194 6.323595 9.415024 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651375773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253181058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2947. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 806 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2947. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003352 -0.000001956 2 9 0.000000437 -0.000003483 -0.000000738 3 9 0.000000206 -0.000000126 -0.000000613 4 8 -0.000000146 0.000001355 0.000000691 5 7 -0.000000531 -0.000001809 0.000002996 6 7 0.000000233 -0.000000065 -0.000001356 7 7 -0.000000686 0.000000318 0.000004126 8 7 -0.000000657 -0.000002041 0.000005454 9 7 -0.000000349 0.000005104 0.000000464 10 6 -0.000000031 -0.000000280 -0.000000002 11 6 0.000000536 -0.000000713 -0.000001879 12 6 -0.000000182 -0.000002085 0.000001324 13 6 0.000000136 -0.000000284 -0.000000190 14 6 0.000000674 0.000001102 -0.000003169 15 6 0.000000491 -0.000000925 -0.000001905 16 6 0.000000284 -0.000001873 -0.000000646 17 6 -0.000000286 0.000001389 -0.000000081 18 6 0.000000453 -0.000000667 -0.000001363 19 6 0.000000114 -0.000001872 -0.000000792 20 6 0.000000041 0.000001449 0.000000011 21 6 -0.000001125 -0.000003039 0.000003587 22 6 0.000000478 -0.000002312 -0.000001719 23 6 0.000000076 -0.000000177 -0.000000520 24 6 0.000000184 0.000000573 -0.000000918 25 6 -0.000001479 -0.000001123 0.000004824 26 6 0.000000236 -0.000000157 -0.000001031 27 6 -0.000000020 0.000002547 -0.000000510 28 6 0.000000085 0.000001062 -0.000000637 29 6 -0.000000130 0.000003618 -0.000000152 30 6 -0.000000089 0.000002935 -0.000000253 31 6 -0.000000457 0.000004083 0.000000275 32 1 0.000000697 -0.000001857 -0.000002444 33 1 -0.000000296 -0.000001627 0.000001604 34 1 0.000000015 -0.000003225 0.000000845 35 1 0.000000471 0.000002228 -0.000002637 36 1 0.000000670 0.000001303 -0.000003253 37 1 0.000001023 0.000000733 -0.000004511 38 1 -0.000000505 0.000001438 0.000001973 39 1 -0.000000269 0.000002572 0.000000468 40 1 0.000000437 -0.000003102 -0.000001062 41 1 -0.000000207 0.000002698 0.000000207 42 1 -0.000000452 -0.000004349 0.000003127 43 1 0.000000584 -0.000003380 -0.000001649 44 1 -0.000001469 0.000000374 0.000006327 45 1 0.000000402 -0.000001518 -0.000001341 46 1 -0.000000050 0.000002968 -0.000000502 47 1 0.000000117 0.000000532 -0.000000657 48 1 -0.000000342 0.000005059 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.18D-11 DEPred=-3.67D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.08268648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 -0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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0.00000 0.00000 -3.13921 D102 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 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=-2.087139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744622 -1.568444 2.601299 2 9 0 -3.556839 -0.948638 1.732519 3 9 0 -6.924166 -0.956236 -1.508448 4 8 0 -0.782460 0.317871 -1.213055 5 7 0 -2.185519 1.986128 0.811777 6 7 0 1.563811 -1.043261 0.235929 7 7 0 -1.977168 2.728117 -0.296788 8 7 0 -3.799987 3.456471 0.806333 9 7 0 8.661253 0.770461 -1.745191 10 6 0 -1.503147 -0.183675 -0.114875 11 6 0 -0.863789 -1.545504 0.272737 12 6 0 -1.377444 0.813514 1.056471 13 6 0 -2.968397 -0.395093 -0.486709 14 6 0 -0.773882 -2.473135 -0.935635 15 6 0 0.492091 -1.363909 0.888205 16 6 0 -3.929420 -0.769894 0.444903 17 6 0 -3.407400 -0.218014 -1.795945 18 6 0 2.656646 -0.934453 1.064373 19 6 0 -5.260752 -0.965008 0.137138 20 6 0 -4.734529 -0.403544 -2.158109 21 6 0 -3.281065 2.423670 1.445415 22 6 0 2.397082 -1.182584 2.384954 23 6 0 -5.637960 -0.774184 -1.180007 24 6 0 3.953442 -0.572926 0.482731 25 6 0 -2.970379 3.596938 -0.251948 26 6 0 5.120802 -0.537381 1.252842 27 6 0 4.031238 -0.254663 -0.876979 28 6 0 6.331903 -0.191530 0.686075 29 6 0 5.237737 0.091848 -1.455189 30 6 0 6.396814 0.125693 -0.674846 31 6 0 7.646046 0.481584 -1.265318 32 1 0 -1.518435 -1.986327 1.025282 33 1 0 -0.334419 1.113623 1.139837 34 1 0 -1.701177 0.378215 1.996738 35 1 0 -0.098824 -2.050045 -1.675083 36 1 0 -1.754762 -2.608257 -1.388280 37 1 0 -0.394641 -3.447277 -0.632353 38 1 0 -1.022492 1.255023 -1.303289 39 1 0 -2.679147 0.066385 -2.540513 40 1 0 -5.972093 -1.251218 0.896117 41 1 0 -5.068061 -0.265299 -3.175534 42 1 0 -3.649192 1.970914 2.350783 43 1 0 3.071653 -1.160819 3.223308 44 1 0 -3.091763 4.355838 -1.006488 45 1 0 5.088268 -0.786894 2.303829 46 1 0 3.129396 -0.282534 -1.469872 47 1 0 7.228764 -0.167788 1.287734 48 1 0 5.289341 0.337059 -2.506094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431874 0.000000 3 F 8.722105 4.673629 0.000000 4 O 4.521002 4.240004 6.279423 0.000000 5 N 4.941973 3.367660 6.041169 2.975165 0.000000 6 N 2.557707 5.335710 8.665805 3.075260 4.854511 7 N 5.853844 4.486867 6.286124 2.841858 1.350139 8 N 7.008934 4.507985 5.881384 4.799397 2.183677 9 N 9.329282 12.819187 15.682564 9.469515 11.210192 10 C 3.787830 2.866302 5.650340 1.406036 2.456087 11 C 2.830143 3.120854 6.344133 2.384609 3.809194 12 C 3.544486 2.883051 6.362149 2.398003 1.444952 13 C 4.969815 2.361704 4.123946 2.411269 2.822974 14 C 3.954013 4.145839 6.360431 2.804773 4.993115 15 C 1.743646 4.156820 7.804550 2.977945 4.289311 16 C 5.209069 1.352301 3.580336 3.719599 3.281988 17 C 6.196668 3.606410 3.604895 2.741759 3.626493 18 C 2.533757 6.249322 9.920274 4.310736 5.660403 19 C 6.519260 2.334272 2.339866 4.850145 4.315252 20 C 7.350514 4.101348 2.349901 4.127035 4.585652 21 C 5.786121 3.395724 5.781111 4.212468 1.339089 22 C 1.710648 5.994129 10.104230 5.030558 5.789288 23 C 7.460997 3.583894 1.339904 4.976902 4.848286 24 C 3.971890 7.622824 11.064993 5.108617 6.659120 25 C 6.973050 4.994427 6.159757 4.057462 2.083801 26 C 4.693866 8.700614 12.364522 6.454502 7.742413 27 C 4.962488 8.054191 10.995991 4.859262 6.820639 28 C 6.064791 9.972737 13.458234 7.381080 8.792297 29 C 6.276922 9.412155 12.207095 6.029302 7.989503 30 C 6.749112 10.296835 13.390816 7.201984 8.906611 31 C 8.172087 11.684913 14.643002 8.430258 10.160593 32 H 2.789244 2.394175 6.058283 3.295624 4.033731 33 H 3.239396 3.871458 7.397465 2.523898 2.072549 34 H 3.183851 2.296483 6.430140 3.339230 2.055263 35 H 4.385292 4.978225 6.914440 2.507559 5.179717 36 H 4.821293 3.967519 5.428292 3.088414 5.112160 37 H 3.909532 4.672827 7.043261 3.829355 5.900394 38 H 5.132297 4.527158 6.305672 0.971603 2.522033 39 H 6.390077 4.478773 4.486769 2.328693 3.894474 40 H 6.937041 2.573825 2.602958 5.817469 4.982536 41 H 8.298028 5.180707 2.588763 4.749505 5.410788 42 H 5.647603 2.985726 5.846992 4.863296 2.123937 43 H 2.442975 6.797381 11.061092 6.059870 6.584574 44 H 7.926607 5.987980 6.569429 4.656257 3.121360 45 H 4.423412 8.665474 12.603995 6.932130 7.926150 46 H 4.890312 7.443436 10.076183 3.965987 6.212977 47 H 6.762499 10.822976 14.448035 8.406516 9.669262 48 H 7.097244 9.893117 12.322242 6.207985 8.342736 6 7 8 9 10 6 N 0.000000 7 N 5.200539 0.000000 8 N 7.024478 2.251677 0.000000 9 N 7.588683 10.913582 13.000286 0.000000 10 C 3.204401 2.955727 4.401678 10.338439 0.000000 11 C 2.479283 4.452843 5.824581 10.008104 1.553577 12 C 3.573777 2.420059 3.593955 10.422408 1.543450 13 C 4.635002 3.282232 4.147053 11.755469 1.526407 14 C 2.980254 5.376713 6.881279 10.009899 2.539114 15 C 1.294938 4.924035 6.454820 8.844519 2.525885 16 C 5.503998 4.074000 4.243766 12.872228 2.558087 17 C 5.433460 3.601766 4.519714 12.109172 2.540345 18 C 1.375662 6.061304 7.812485 6.845121 4.388413 19 C 6.825727 4.960785 4.704374 14.155467 3.846244 20 C 6.768290 4.568901 4.955906 13.453467 3.829488 21 C 6.079087 2.197296 1.320752 12.471248 3.520476 22 C 2.309125 6.451308 7.900414 7.753214 4.739066 23 C 7.344575 5.142722 5.022164 14.393500 4.310439 24 C 2.447950 6.832032 8.743937 5.378830 5.503000 25 C 6.506024 1.320352 1.352013 12.062902 4.057659 26 C 3.733926 7.965300 9.784207 4.820108 6.772921 27 C 2.819334 6.733092 8.828031 4.820966 5.587061 28 C 4.864440 8.861773 10.769289 3.501764 7.875887 29 C 4.200724 7.768310 9.905333 3.502154 6.878362 30 C 5.055084 8.777192 10.828792 2.586319 7.925822 31 C 6.447672 9.929310 12.006389 1.159471 9.245205 32 H 3.318538 4.917752 5.905715 10.904194 2.133013 33 H 3.012055 2.714609 4.196466 9.453214 2.150165 34 H 3.972554 3.295220 3.911232 11.024330 2.194048 35 H 2.725791 5.315892 7.083626 9.203212 2.808863 36 H 4.012505 5.451395 6.766107 10.956116 2.750176 37 H 3.220053 6.383767 7.831216 10.051713 3.485350 38 H 3.786855 2.023475 4.124482 9.705926 1.926968 39 H 5.190630 3.551322 4.893908 11.390036 2.707253 40 H 7.567626 5.763468 5.185407 15.006616 4.704598 41 H 7.498336 5.177001 5.595968 13.842426 4.699246 42 H 6.382262 3.221592 2.148243 13.029396 3.915001 43 H 3.348408 7.280487 8.624418 7.723953 5.746919 44 H 7.236590 2.096538 2.144005 12.309915 4.891406 45 H 4.094353 8.308965 9.962416 5.620155 7.047039 46 H 2.437113 6.042941 8.196196 5.637911 4.827654 47 H 5.827902 9.779885 11.618966 3.482954 8.843859 48 H 4.827374 7.962433 10.164585 3.483763 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055436 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842439 4.483205 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659717 4.396514 5.859853 4.258650 2.213768 19 C 4.437190 4.369027 2.443129 4.853586 5.815361 20 C 4.711233 4.804662 2.431639 4.632966 6.125347 21 C 4.792989 2.523422 3.431661 5.994503 5.375216 22 C 3.902108 4.471724 6.136363 4.769365 2.429429 23 C 5.049565 5.067012 2.784050 5.158042 6.496367 24 C 4.918914 5.538026 6.991659 5.288681 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640081 8.275351 6.579048 4.716045 27 C 5.191281 5.842351 7.011913 5.292848 4.107537 28 C 7.333626 7.783401 9.376164 7.637267 5.959760 29 C 6.549448 7.112654 8.277421 6.556572 5.489251 30 C 7.510470 7.994350 9.381567 7.631566 6.287114 31 C 8.882116 9.323318 10.679008 8.929404 7.695621 32 H 1.090509 2.803562 2.630690 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167199 2.623853 34 H 2.715528 1.085537 2.893331 4.193910 3.012352 35 H 2.152612 4.158873 3.519311 1.086965 2.718530 36 H 2.163852 4.222285 2.680268 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217452 2.426806 2.678849 3.754483 3.735694 39 H 3.715924 3.897553 2.124791 3.557363 4.884526 40 H 5.154608 5.039805 3.415750 5.645334 6.465171 41 H 5.586180 5.717899 3.413973 5.322750 6.973966 42 H 4.943879 2.859311 3.756705 6.230371 5.514563 43 H 4.933716 5.328005 7.129711 5.814389 3.485412 44 H 6.436313 4.443282 4.780872 7.211967 7.010661 45 H 6.334651 6.776624 8.535249 6.906688 4.843737 46 H 4.536222 5.281604 6.177569 4.507741 3.699362 47 H 8.271501 8.665059 10.352894 8.619765 6.853693 48 H 7.009062 7.573962 8.532538 6.864853 6.117856 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617182 6.742948 0.000000 19 C 1.380302 2.780238 7.971568 0.000000 20 C 2.749197 1.388113 8.080577 2.420807 0.000000 21 C 3.408847 4.183404 6.832174 4.136894 4.805318 22 C 6.630138 7.218193 1.368531 7.983886 8.491536 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885413 7.713645 1.466523 9.229005 9.082046 25 C 4.524885 4.138692 7.343679 5.119429 4.769647 26 C 9.089189 9.062412 2.503048 10.450088 10.429767 27 C 8.086094 7.495276 2.473957 9.374119 8.860143 28 C 10.280439 10.050629 3.768628 11.631391 11.428047 29 C 9.401580 8.657396 3.750135 10.671022 10.009275 30 C 10.425307 9.874087 4.258832 11.736601 11.242195 31 C 11.767858 11.088267 5.685660 13.063114 12.444243 32 H 2.762136 3.828111 4.305725 3.979551 4.794000 33 H 4.117597 4.453682 3.625849 5.440117 5.704315 34 H 2.948120 4.201325 4.645753 4.234730 5.203376 35 H 4.561425 3.783863 4.042497 5.577361 4.943080 36 H 3.386633 2.934393 5.317673 4.161627 3.785817 37 H 4.563280 4.567144 4.301571 5.516595 5.516056 38 H 3.950531 2.846108 4.892411 4.996620 4.154609 39 H 3.342941 1.079637 6.516714 3.859828 2.142817 40 H 2.146574 3.859063 8.636191 1.078875 3.402707 41 H 3.828667 2.159468 8.837176 3.391242 1.079588 42 H 3.350064 4.695234 7.061133 4.014597 5.210192 43 H 7.542373 8.249843 2.210084 8.887732 9.511550 44 H 5.392711 4.652203 8.082070 5.858651 5.164942 45 H 9.207312 9.450299 2.733279 10.574900 10.795517 46 H 7.330128 6.545241 2.659115 8.569880 7.894912 47 H 11.206158 11.074275 4.641329 12.567715 12.451900 48 H 9.742653 8.743324 4.614765 10.953836 10.057214 21 22 23 24 25 21 C 0.000000 22 C 6.791845 0.000000 23 C 4.761729 8.799865 0.000000 24 C 7.889515 2.532270 9.736539 0.000000 25 C 2.086654 7.655502 5.204228 8.115838 0.000000 26 C 8.910459 3.019374 11.032940 1.398951 9.210005 27 C 8.126300 3.764533 9.687884 1.398626 8.015493 28 C 9.991248 4.399000 12.128452 2.417414 10.087856 29 C 9.296283 4.943703 10.913593 2.418031 9.005921 30 C 10.170425 5.203059 12.078938 2.792512 9.998634 31 C 11.424602 6.606479 13.343502 4.219359 11.110393 32 H 4.767751 4.222083 4.827325 5.677456 5.908663 33 H 3.239186 3.779415 6.088763 4.654244 3.879717 34 H 2.642706 4.402559 5.188255 5.930565 4.126456 35 H 6.314927 4.844165 5.705694 4.822748 6.493040 36 H 5.973251 5.788578 4.299585 6.342463 6.424440 37 H 6.864152 4.693260 5.910816 5.330209 7.510000 38 H 3.744631 5.589146 5.043354 5.593853 3.222444 39 H 4.669766 7.182495 3.363347 7.317100 4.217481 40 H 4.587828 8.500849 2.156270 9.957270 5.816611 41 H 5.637117 9.353545 2.136792 9.739869 5.278684 42 H 1.077124 6.819321 4.894613 8.231694 3.143080 43 H 7.507762 1.076271 9.767089 2.938355 8.439183 44 H 3.127449 8.503141 5.729777 8.726134 1.077030 45 H 9.005018 2.721330 11.277821 2.156389 9.523223 46 H 7.544299 4.025675 8.785913 2.139168 7.330818 47 H 10.825758 5.057555 13.115260 3.397043 10.980269 48 H 9.665414 5.881907 11.063420 3.397907 9.161384 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060035 7.491155 8.366734 33 H 5.700703 4.999871 6.808023 6.231140 7.041206 34 H 6.923228 6.443552 8.159217 7.755406 8.531036 35 H 6.172956 4.573596 7.098126 5.754558 6.922978 36 H 7.650975 6.267266 8.691241 7.496004 8.627378 37 H 6.514719 5.462694 7.588447 6.702697 7.674098 38 H 6.891051 5.291605 7.754819 6.369185 7.531031 39 H 8.694439 6.920959 9.574780 7.990971 9.265921 40 H 11.121562 10.208018 12.351331 11.532249 12.544069 41 H 11.112942 9.385132 12.036472 10.454502 11.740940 42 H 9.187481 8.623262 10.347448 9.848544 10.652770 43 H 2.910399 4.307467 4.243383 5.305603 5.282747 44 H 9.823156 8.485908 10.599472 9.368218 10.394095 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358951 3.320348 0.000000 34 H 9.900620 2.562846 1.772888 0.000000 35 H 8.158435 3.051447 4.241235 4.684683 0.000000 36 H 9.896334 2.503583 4.718171 4.514447 1.770872 37 H 8.971580 2.478919 4.893475 4.822193 1.768347 38 H 8.703058 4.021760 2.542106 3.481319 3.451792 39 H 10.411922 4.275017 4.487697 4.651914 3.447653 40 H 13.897055 4.515766 6.118435 4.701824 6.460998 41 H 12.878481 5.762693 6.552192 6.205032 5.489079 42 H 11.953104 4.685812 3.631675 2.541024 6.706775 43 H 6.615914 5.155744 4.595135 5.162655 5.902278 44 H 11.418292 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835339 5.862796 6.895531 6.658319 46 H 4.585395 5.543558 4.556078 5.982342 3.686138 47 H 2.667186 8.938091 7.672394 8.974667 8.124945 48 H 2.667297 8.013398 6.747039 8.315319 5.951568 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932986 4.791240 0.000000 39 H 3.055461 4.604983 2.384971 0.000000 40 H 4.984567 6.186022 5.968013 4.938623 0.000000 41 H 4.434150 6.199485 4.709916 2.494029 4.285751 42 H 6.207919 6.989134 4.556785 5.337882 4.230137 43 H 6.830527 5.666499 6.564175 8.234037 9.338808 44 H 7.101546 8.264566 3.739656 4.574154 6.584473 45 H 7.985993 6.764695 7.383910 9.193937 11.159250 46 H 5.410235 4.809977 4.430577 5.916687 9.453749 47 H 9.686107 8.518104 8.764760 10.624359 13.251031 48 H 7.716461 7.080943 6.490658 7.973158 11.870871 41 42 43 44 45 41 H 0.000000 42 H 6.128133 0.000000 43 H 10.392405 7.465843 0.000000 44 H 5.474068 4.155702 9.290445 0.000000 45 H 11.551905 9.162474 2.247665 10.213658 0.000000 46 H 8.373045 8.100907 4.775004 7.773805 4.281633 47 H 13.082132 11.137058 4.691922 11.499562 2.448972 48 H 10.396478 10.303209 6.323593 9.415005 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899116 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651019069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7252824234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3044 368. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003200 -0.000002096 2 9 0.000000340 -0.000003429 -0.000001154 3 9 0.000000078 -0.000000150 -0.000000630 4 8 -0.000000301 0.000001424 0.000000526 5 7 -0.000000671 -0.000001673 0.000003228 6 7 0.000000444 0.000000290 -0.000001456 7 7 -0.000001239 -0.000000950 0.000003658 8 7 -0.000001565 -0.000002767 0.000004753 9 7 -0.000000372 0.000005111 0.000000490 10 6 0.000000034 -0.000000372 0.000000051 11 6 0.000000406 -0.000000628 -0.000001906 12 6 -0.000000318 -0.000001687 0.000001377 13 6 -0.000000057 -0.000000319 -0.000000049 14 6 0.000000651 0.000000943 -0.000003166 15 6 0.000000498 -0.000001167 -0.000001645 16 6 0.000000226 -0.000001854 -0.000000416 17 6 0.000000081 0.000001352 0.000000256 18 6 0.000000219 -0.000000559 -0.000001309 19 6 0.000000514 -0.000001800 -0.000000745 20 6 -0.000000211 0.000001419 -0.000000132 21 6 -0.000000194 -0.000002925 0.000003733 22 6 0.000000594 -0.000002618 -0.000001624 23 6 0.000000156 -0.000000199 -0.000000332 24 6 0.000000176 0.000000634 -0.000000972 25 6 -0.000000709 0.000000169 0.000005819 26 6 0.000000277 -0.000000103 -0.000000977 27 6 0.000000019 0.000002459 -0.000000573 28 6 0.000000101 0.000001140 -0.000000758 29 6 -0.000000061 0.000003598 -0.000000076 30 6 -0.000000056 0.000002959 -0.000000243 31 6 -0.000000504 0.000004039 0.000000267 32 1 0.000000653 -0.000001891 -0.000002421 33 1 -0.000000269 -0.000001672 0.000001672 34 1 0.000000032 -0.000003248 0.000000732 35 1 0.000000484 0.000002263 -0.000002646 36 1 0.000000681 0.000001329 -0.000003259 37 1 0.000001007 0.000000734 -0.000004507 38 1 -0.000000535 0.000001464 0.000001878 39 1 -0.000000204 0.000002617 0.000000377 40 1 0.000000441 -0.000003089 -0.000001122 41 1 -0.000000198 0.000002709 0.000000128 42 1 -0.000000444 -0.000004296 0.000003035 43 1 0.000000592 -0.000003434 -0.000001710 44 1 -0.000001505 0.000000395 0.000006226 45 1 0.000000388 -0.000001529 -0.000001324 46 1 -0.000000075 0.000002940 -0.000000497 47 1 0.000000100 0.000000545 -0.000000661 48 1 -0.000000348 0.000005026 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001873 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 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -7.73D-12 DEPred=-2.09D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.22937746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 -0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 -0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 -0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 -0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A22 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 -0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A25 1.95410 0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A33 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90182 A34 1.89813 0.00000 0.00000 0.00000 0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 0.00000 0.00000 0.00000 0.00000 1.98676 A37 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 -0.00000 0.00000 -0.00000 -0.00000 2.07526 A40 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 0.00000 0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 -0.00000 0.00000 -0.00000 -0.00000 1.92426 A58 2.10772 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09247 A78 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A79 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A80 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09206 A81 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13732 0.00000 0.00000 0.00001 0.00001 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80931 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31351 D8 3.02646 0.00000 0.00000 0.00001 0.00001 3.02647 D9 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D10 -1.01236 0.00000 0.00000 0.00001 0.00001 -1.01235 D11 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D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D86 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13870 D87 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D88 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06200 -0.00000 0.00000 -0.00005 -0.00005 -3.06205 D90 0.07936 -0.00000 0.00000 -0.00005 -0.00005 0.07931 D91 0.08232 -0.00000 0.00000 -0.00005 -0.00005 0.08226 D92 -3.05951 -0.00000 0.00000 -0.00005 -0.00005 -3.05956 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 -0.00000 0.00000 0.00000 0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D99 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 0.00000 0.00000 -0.00001 -0.00001 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13377 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.946022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744614 -1.568491 2.601276 2 9 0 -3.556823 -0.948624 1.732526 3 9 0 -6.924186 -0.956213 -1.508402 4 8 0 -0.782470 0.317857 -1.213084 5 7 0 -2.185497 1.986124 0.811765 6 7 0 1.563808 -1.043264 0.235917 7 7 0 -1.977165 2.728105 -0.296809 8 7 0 -3.799956 3.456477 0.806347 9 7 0 8.661254 0.770501 -1.745151 10 6 0 -1.503146 -0.183683 -0.114894 11 6 0 -0.863793 -1.545515 0.272714 12 6 0 -1.377424 0.813507 1.056450 13 6 0 -2.968402 -0.395093 -0.486711 14 6 0 -0.773889 -2.473143 -0.935661 15 6 0 0.492087 -1.363928 0.888185 16 6 0 -3.929417 -0.769883 0.444915 17 6 0 -3.407417 -0.218018 -1.795942 18 6 0 2.656640 -0.934467 1.064365 19 6 0 -5.260754 -0.964989 0.137165 20 6 0 -4.734553 -0.403541 -2.158090 21 6 0 -3.281026 2.423677 1.445424 22 6 0 2.397074 -1.182625 2.384941 23 6 0 -5.637975 -0.774169 -1.179977 24 6 0 3.953437 -0.572927 0.482733 25 6 0 -2.970364 3.596940 -0.251946 26 6 0 5.120784 -0.537334 1.252861 27 6 0 4.031248 -0.254699 -0.876984 28 6 0 6.331887 -0.191472 0.686104 29 6 0 5.237748 0.091821 -1.455185 30 6 0 6.396812 0.125714 -0.674825 31 6 0 7.646046 0.481615 -1.265286 32 1 0 -1.518441 -1.986338 1.025256 33 1 0 -0.334396 1.113611 1.139801 34 1 0 -1.701146 0.378210 1.996721 35 1 0 -0.098825 -2.050055 -1.675106 36 1 0 -1.754768 -2.608256 -1.388310 37 1 0 -0.394656 -3.447289 -0.632381 38 1 0 -1.022502 1.255010 -1.303318 39 1 0 -2.679171 0.066373 -2.540519 40 1 0 -5.972089 -1.251190 0.896153 41 1 0 -5.068094 -0.265299 -3.175514 42 1 0 -3.649139 1.970926 2.350801 43 1 0 3.071645 -1.160878 3.223296 44 1 0 -3.091758 4.355837 -1.006487 45 1 0 5.088239 -0.786814 2.303856 46 1 0 3.129416 -0.282606 -1.469891 47 1 0 7.228737 -0.167692 1.287777 48 1 0 5.289364 0.337003 -2.506096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431854 0.000000 3 F 8.722089 4.673628 0.000000 4 O 4.521021 4.240003 6.279422 0.000000 5 N 4.941982 3.367652 6.041166 2.975166 0.000000 6 N 2.557707 5.335696 8.665810 3.075268 4.854491 7 N 5.853863 4.486853 6.286109 2.841856 1.350139 8 N 7.008937 4.507975 5.881386 4.799402 2.183677 9 N 9.329282 12.819167 15.682587 9.469526 11.210155 10 C 3.787836 2.866302 5.650339 1.406036 2.456087 11 C 2.830141 3.120856 6.344133 2.384610 3.809193 12 C 3.544495 2.883048 6.362149 2.398003 1.444952 13 C 4.969810 2.361704 4.123946 2.411268 2.822973 14 C 3.954007 4.145854 6.360445 2.804767 4.993115 15 C 1.743645 4.156809 7.804547 2.977956 4.289306 16 C 5.209054 1.352301 3.580335 3.719599 3.281983 17 C 6.196666 3.606410 3.604895 2.741757 3.626495 18 C 2.533757 6.249301 9.920274 4.310750 5.660385 19 C 6.519241 2.334272 2.339866 4.850143 4.315247 20 C 7.350507 4.101348 2.349901 4.127034 4.585654 21 C 5.786119 3.395719 5.781121 4.212473 1.339089 22 C 1.710648 5.994105 10.104220 5.030579 5.789284 23 C 7.460983 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622804 11.064999 5.108631 6.659093 25 C 6.973063 4.994418 6.159756 4.057468 2.083800 26 C 4.693865 8.700581 12.364519 6.454506 7.742361 27 C 4.962489 8.054185 10.996014 4.859286 6.820636 28 C 6.064790 9.972706 13.458237 7.381084 8.792244 29 C 6.276923 9.412147 12.207123 6.029323 7.989495 30 C 6.749112 10.296815 13.390833 7.201996 8.906577 31 C 8.172086 11.684894 14.643023 8.430269 10.160558 32 H 2.789239 2.394177 6.058272 3.295624 4.033733 33 H 3.239420 3.871456 7.397464 2.523898 2.072550 34 H 3.183846 2.296481 6.430141 3.339230 2.055263 35 H 4.385286 4.978238 6.914465 2.507557 5.179717 36 H 4.821288 3.967543 5.428310 3.088398 5.112161 37 H 3.909521 4.672838 7.043269 3.829352 5.900394 38 H 5.132320 4.527155 6.305667 0.971603 2.522036 39 H 6.390081 4.478773 4.486769 2.328691 3.894479 40 H 6.937018 2.573825 2.602957 5.817468 4.982530 41 H 8.298023 5.180707 2.588764 4.749503 5.410792 42 H 5.647590 2.985725 5.847009 4.863301 2.123937 43 H 2.442975 6.797355 11.061079 6.059895 6.584576 44 H 7.926624 5.987970 6.569421 4.656261 3.121360 45 H 4.423410 8.665432 12.603982 6.932128 7.926082 46 H 4.890315 7.443444 10.076217 3.966026 6.213003 47 H 6.762497 10.822937 14.448032 8.406516 9.669195 48 H 7.097246 9.893118 12.322281 6.208012 8.342743 6 7 8 9 10 6 N 0.000000 7 N 5.200529 0.000000 8 N 7.024459 2.251677 0.000000 9 N 7.588684 10.913563 13.000245 0.000000 10 C 3.204396 2.955722 4.401680 10.338435 0.000000 11 C 2.479285 4.452839 5.824581 10.008108 1.553577 12 C 3.573753 2.420058 3.593955 10.422373 1.543451 13 C 4.635002 3.282222 4.147056 11.755475 1.526407 14 C 2.980264 5.376707 6.881284 10.009916 2.539114 15 C 1.294938 4.924037 6.454815 8.844521 2.525886 16 C 5.503993 4.073986 4.243762 12.872225 2.558087 17 C 5.433467 3.601758 4.519724 12.109194 2.540344 18 C 1.375662 6.061301 7.812465 6.845122 4.388411 19 C 6.825725 4.960769 4.704370 14.155471 3.846243 20 C 6.768298 4.568890 4.955915 13.453495 3.829488 21 C 6.079063 2.197296 1.320752 12.471200 3.520480 22 C 2.309125 6.451322 7.900406 7.753213 4.739069 23 C 7.344579 5.142707 5.022167 14.393519 4.310439 24 C 2.447951 6.832023 8.743908 5.378830 5.502996 25 C 6.506013 1.320353 1.352012 12.062875 4.057661 26 C 3.733928 7.965265 9.784146 4.820108 6.772908 27 C 2.819333 6.733108 8.828034 4.820966 5.587069 28 C 4.864442 8.861737 10.769226 3.501764 7.875875 29 C 4.200724 7.768320 9.905329 3.502154 6.878368 30 C 5.055086 8.777177 10.828756 2.586319 7.925818 31 C 6.447673 9.929293 12.006350 1.159471 9.245201 32 H 3.318539 4.917749 5.905715 10.904197 2.133013 33 H 3.012025 2.714613 4.196465 9.453169 2.150165 34 H 3.972523 3.295220 3.911231 11.024284 2.194048 35 H 2.725800 5.315888 7.083634 9.203230 2.808865 36 H 4.012512 5.451383 6.766114 10.956133 2.750174 37 H 3.220071 6.383763 7.831219 10.051742 3.485350 38 H 3.786859 2.023475 4.124488 9.705931 1.926968 39 H 5.190641 3.551319 4.893923 11.390068 2.707253 40 H 7.567621 5.763451 5.185399 15.006614 4.704597 41 H 7.498347 5.176992 5.595981 13.842465 4.699245 42 H 6.382232 3.221592 2.148243 13.029337 3.915006 43 H 3.348409 7.280508 8.624414 7.723952 5.746924 44 H 7.236584 2.096538 2.144005 12.309897 4.891407 45 H 4.094357 8.308914 9.962333 5.620154 7.047020 46 H 2.437111 6.042985 8.196231 5.637911 4.827674 47 H 5.827904 9.779836 11.618884 3.482953 8.843842 48 H 4.827374 7.962459 10.164602 3.483763 7.219914 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515865 2.524534 0.000000 14 C 1.526023 3.890350 3.055444 0.000000 15 C 1.500062 2.874822 3.847592 2.481827 0.000000 16 C 3.166909 3.064926 1.389943 3.842453 4.483199 17 C 3.537176 3.649802 1.392184 3.572274 4.870706 18 C 3.659718 4.396492 5.859852 4.258656 2.213768 19 C 4.437190 4.369026 2.443129 4.853601 5.815356 20 C 4.711231 4.804663 2.431639 4.632974 6.125348 21 C 4.792990 2.523421 3.431668 5.994510 5.375207 22 C 3.902107 4.471718 6.136361 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158055 6.496365 24 C 4.918916 5.537998 6.991660 5.288693 3.573656 25 C 5.581913 3.463648 3.998931 6.491369 6.156189 26 C 6.147542 6.640034 8.275342 6.579069 4.716046 27 C 5.191284 5.842341 7.011927 5.292851 4.107538 28 C 7.333630 7.783354 9.376158 7.637289 5.959761 29 C 6.549451 7.112639 8.277435 6.556579 5.489252 30 C 7.510474 7.994318 9.381571 7.631582 6.287115 31 C 8.882120 9.323283 10.679013 8.929420 7.695622 32 H 1.090509 2.803568 2.630683 2.153261 2.109124 33 H 2.846586 1.088539 3.443794 4.167193 2.623849 34 H 2.715525 1.085537 2.893332 4.193910 3.012336 35 H 2.152612 4.158869 3.519326 1.086965 2.718530 36 H 2.163852 4.222286 2.680276 1.088701 3.432074 37 H 2.157784 4.687468 3.995158 1.088465 2.727421 38 H 3.217453 2.426808 2.678846 3.754478 3.735706 39 H 3.715920 3.897555 2.124791 3.557360 4.884531 40 H 5.154609 5.039803 3.415750 5.645352 6.465163 41 H 5.586178 5.717900 3.413974 5.322755 6.973969 42 H 4.943880 2.859310 3.756716 6.230380 5.514548 43 H 4.933715 5.328004 7.129708 5.814386 3.485412 44 H 6.436314 4.443282 4.780870 7.211969 7.010665 45 H 6.334655 6.776566 8.535232 6.906716 4.843739 46 H 4.536224 5.281616 6.177596 4.507731 3.699363 47 H 8.271505 8.665003 10.352882 8.619791 6.853694 48 H 7.009065 7.573958 8.532560 6.864854 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617172 6.742956 0.000000 19 C 1.380302 2.780238 7.971560 0.000000 20 C 2.749197 1.388113 8.080584 2.420807 0.000000 21 C 3.408850 4.183418 6.832146 4.136898 4.805332 22 C 6.630125 7.218197 1.368531 7.983871 8.491537 23 C 2.357850 2.379937 8.594382 1.383318 1.382116 24 C 7.885405 7.713657 1.466523 9.229000 9.082059 25 C 4.524880 4.138700 7.343670 5.119422 4.769653 26 C 9.089170 9.062416 2.503048 10.450072 10.429773 27 C 8.086100 7.495303 2.473958 9.374129 8.860172 28 C 10.280423 10.050637 3.768628 11.631379 11.428057 29 C 9.401587 8.657425 3.750136 10.671034 10.009308 30 C 10.425302 9.874106 4.258833 11.736601 11.242218 31 C 11.767854 11.088288 5.685661 13.063117 12.444269 32 H 2.762131 3.828100 4.305725 3.979544 4.793988 33 H 4.117596 4.453682 3.625826 5.440116 5.704316 34 H 2.948121 4.201326 4.645719 4.234731 5.203379 35 H 4.561443 3.783879 4.042502 5.577383 4.943102 36 H 3.386655 2.934391 5.317678 4.161651 3.785822 37 H 4.563289 4.567143 4.301584 5.516605 5.516058 38 H 3.950527 2.846105 4.892425 4.996615 4.154605 39 H 3.342941 1.079637 6.516728 3.859828 2.142817 40 H 2.146574 3.859062 8.636178 1.078875 3.402706 41 H 3.828667 2.159468 8.837187 3.391242 1.079588 42 H 3.350073 4.695251 7.061096 4.014608 5.210212 43 H 7.542357 8.249847 2.210084 8.887713 9.511551 44 H 5.392702 4.652207 8.082068 5.858640 5.164943 45 H 9.207284 9.450294 2.733279 10.574874 10.795513 46 H 7.330147 6.545279 2.659116 8.569903 7.894951 47 H 11.206135 11.074279 4.641329 12.567696 12.451905 48 H 9.742669 8.743362 4.614766 10.953858 10.057257 21 22 23 24 25 21 C 0.000000 22 C 6.791828 0.000000 23 C 4.761739 8.799857 0.000000 24 C 7.889478 2.532270 9.736543 0.000000 25 C 2.086654 7.655508 5.204227 8.115821 0.000000 26 C 8.910392 3.019371 11.032936 1.398951 9.209958 27 C 8.126292 3.764535 9.687905 1.398626 8.015507 28 C 9.991179 4.398998 12.128453 2.417414 10.087808 29 C 9.296268 4.943704 10.913617 2.418031 9.005928 30 C 10.170381 5.203059 12.078951 2.792512 9.998611 31 C 11.424555 6.606479 13.343518 4.219359 11.110367 32 H 4.767754 4.222079 4.827314 5.677456 5.908665 33 H 3.239183 3.779418 6.088763 4.654209 3.879717 34 H 2.642704 4.402536 5.188257 5.930525 4.126456 35 H 6.314934 4.844164 5.705718 4.822759 6.493047 36 H 5.973262 5.788578 4.299601 6.342473 6.424441 37 H 6.864157 4.693260 5.910823 5.330229 7.510004 38 H 3.744636 5.589169 5.043349 5.593863 3.222450 39 H 4.669782 7.182507 3.363348 7.317120 4.217495 40 H 4.587828 8.500828 2.156269 9.957260 5.816601 41 H 5.637133 9.353549 2.136792 9.739889 5.278694 42 H 1.077124 6.819292 4.894630 8.231648 3.143079 43 H 7.507748 1.076270 9.767078 2.938355 8.439194 44 H 3.127449 8.503154 5.729771 8.726125 1.077030 45 H 9.004930 2.721325 11.277806 2.156389 9.523156 46 H 7.544323 4.025679 8.785945 2.139168 7.330865 47 H 10.825672 5.057552 13.115255 3.397043 10.980203 48 H 9.665418 5.881909 11.063454 3.397907 9.161413 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782630 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799318 6.116873 8.060038 7.491157 8.366736 33 H 5.700648 4.999854 6.807967 6.231115 7.041163 34 H 6.923169 6.443531 8.159158 7.755380 8.530993 35 H 6.172976 4.573598 7.098147 5.754564 6.922993 36 H 7.650994 6.267269 8.691261 7.496010 8.627393 37 H 6.514756 5.462699 7.588486 6.702707 7.674124 38 H 6.891046 5.291632 7.754814 6.369207 7.531038 39 H 8.694452 6.920994 9.574797 7.991008 9.265949 40 H 11.121540 10.208024 12.351313 11.532256 12.544064 41 H 11.112954 9.385168 12.036491 10.454543 11.740972 42 H 9.187404 8.623244 10.347369 9.848519 10.652716 43 H 2.910394 4.307469 4.243379 5.305605 5.282746 44 H 9.823117 8.485931 10.599432 9.368235 10.394081 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763463 0.000000 33 H 8.358907 3.320357 0.000000 34 H 9.900575 2.562852 1.772888 0.000000 35 H 8.158452 3.051447 4.241223 4.684679 0.000000 36 H 9.896350 2.503584 4.718166 4.514453 1.770872 37 H 8.971607 2.478918 4.893472 4.822192 1.768348 38 H 8.703063 4.021760 2.542108 3.481321 3.451790 39 H 10.411952 4.275005 4.487698 4.651916 3.447664 40 H 13.897051 4.515760 6.118434 4.701824 6.461021 41 H 12.878518 5.762680 6.552193 6.205035 5.489100 42 H 11.953047 4.685817 3.631670 2.541022 6.706783 43 H 6.615913 5.155739 4.595146 5.162635 5.902275 44 H 11.418275 6.842988 4.766721 5.174416 7.102122 45 H 4.570565 6.835342 5.862731 6.895460 6.658345 46 H 4.585395 5.543559 4.556085 5.982341 3.686126 47 H 2.667185 8.938094 7.672328 8.974599 8.124970 48 H 2.667297 8.013400 6.747026 8.315304 5.951569 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932971 4.791237 0.000000 39 H 3.055445 4.604977 2.384969 0.000000 40 H 4.984596 6.186035 5.968008 4.938623 0.000000 41 H 4.434149 6.199485 4.709912 2.494029 4.285751 42 H 6.207938 6.989140 4.556791 5.337899 4.230145 43 H 6.830525 5.666494 6.564205 8.234050 9.338783 44 H 7.101543 8.264568 3.739660 4.574165 6.584459 45 H 7.986018 6.764743 7.383895 9.193942 11.159217 46 H 5.410227 4.809960 4.430624 5.916732 9.453767 47 H 9.686132 8.518150 8.764748 10.624372 13.251006 48 H 7.716462 7.080942 6.490690 7.973203 11.870888 41 42 43 44 45 41 H 0.000000 42 H 6.128155 0.000000 43 H 10.392410 7.465814 0.000000 44 H 5.474073 4.155702 9.290465 0.000000 45 H 11.551908 9.162375 2.247654 10.213598 0.000000 46 H 8.373089 8.100920 4.775008 7.773860 4.281633 47 H 13.082147 11.136961 4.691916 11.499504 2.448971 48 H 10.396530 10.303203 6.323595 9.415044 4.943587 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7655030634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7256835851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.chk" B after Tr= -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3323 2920. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003442 -0.000002028 2 9 0.000000516 -0.000003537 -0.000000525 3 9 0.000000207 -0.000000135 -0.000000595 4 8 -0.000000141 0.000001391 0.000000700 5 7 -0.000000578 -0.000001982 0.000002768 6 7 0.000000133 0.000000026 -0.000001395 7 7 -0.000000393 0.000000710 0.000004557 8 7 -0.000000370 -0.000001570 0.000005649 9 7 -0.000000437 0.000005058 0.000000502 10 6 -0.000000029 -0.000000289 0.000000038 11 6 0.000000590 -0.000000739 -0.000001886 12 6 -0.000000112 -0.000002057 0.000001296 13 6 0.000000222 -0.000000235 -0.000000384 14 6 0.000000673 0.000001142 -0.000003118 15 6 0.000000395 -0.000000840 -0.000001858 16 6 0.000000286 -0.000001792 -0.000000858 17 6 -0.000000270 0.000001351 0.000000010 18 6 0.000000482 -0.000000718 -0.000001389 19 6 -0.000000025 -0.000001910 -0.000000808 20 6 0.000000083 0.000001443 0.000000078 21 6 -0.000001215 -0.000003176 0.000003502 22 6 0.000000418 -0.000002265 -0.000001603 23 6 0.000000129 -0.000000167 -0.000000574 24 6 0.000000194 0.000000542 -0.000000987 25 6 -0.000001938 -0.000001658 0.000004415 26 6 0.000000262 -0.000000046 -0.000000994 27 6 -0.000000069 0.000002441 -0.000000489 28 6 0.000000083 0.000001003 -0.000000608 29 6 -0.000000216 0.000003662 -0.000000192 30 6 -0.000000113 0.000002893 -0.000000137 31 6 -0.000000173 0.000004189 0.000000125 32 1 0.000000692 -0.000001870 -0.000002452 33 1 -0.000000300 -0.000001666 0.000001662 34 1 -0.000000013 -0.000003204 0.000000836 35 1 0.000000460 0.000002207 -0.000002628 36 1 0.000000681 0.000001315 -0.000003267 37 1 0.000001010 0.000000718 -0.000004510 38 1 -0.000000532 0.000001412 0.000001931 39 1 -0.000000322 0.000002574 0.000000513 40 1 0.000000425 -0.000003114 -0.000001055 41 1 -0.000000195 0.000002694 0.000000232 42 1 -0.000000492 -0.000004391 0.000003164 43 1 0.000000598 -0.000003398 -0.000001652 44 1 -0.000001454 0.000000394 0.000006353 45 1 0.000000399 -0.000001547 -0.000001328 46 1 -0.000000059 0.000003003 -0.000000492 47 1 0.000000115 0.000000503 -0.000000672 48 1 -0.000000335 0.000005077 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000096 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= 2.18D-11 DEPred=-2.95D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.31997428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498553D-03 Quartic linear search produced a step of -0.68956. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R4 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R5 2.65702 -0.00000 -0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 -0.00000 0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 -0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 -0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 0.00000 2.53051 R10 2.44708 -0.00000 -0.00000 0.00000 -0.00000 2.44708 R11 2.59962 0.00000 -0.00000 0.00000 0.00000 2.59962 R12 2.49510 -0.00000 -0.00000 0.00000 -0.00000 2.49510 R13 2.49586 0.00000 -0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 -0.00000 -0.00000 0.00000 0.00000 2.19108 R16 2.93583 -0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 0.00000 -0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 -0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 -0.00000 0.00000 -0.00000 2.83471 R21 2.06076 -0.00000 -0.00000 0.00000 -0.00000 2.06076 R22 2.05704 -0.00000 -0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 0.00000 2.63085 R26 2.05407 -0.00000 -0.00000 0.00000 -0.00000 2.05407 R27 2.05735 0.00000 -0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R30 2.62315 -0.00000 -0.00000 0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 -0.00000 0.00000 -0.00000 2.04022 R32 2.58615 0.00000 -0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 0.00000 -0.00000 0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 0.00000 2.03878 R36 2.61182 -0.00000 -0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 -0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 -0.00000 0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 -0.00000 0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 -0.00000 0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 0.00000 0.00000 -0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 -0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 -0.00000 0.00000 2.69635 A1 1.55999 -0.00000 -0.00000 0.00000 -0.00000 1.55999 A2 1.86499 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.642160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568446 2.601296 2 9 0 -3.556837 -0.948635 1.732519 3 9 0 -6.924168 -0.956232 -1.508441 4 8 0 -0.782462 0.317870 -1.213060 5 7 0 -2.185518 1.986127 0.811776 6 7 0 1.563812 -1.043262 0.235926 7 7 0 -1.977171 2.728114 -0.296792 8 7 0 -3.799987 3.456469 0.806336 9 7 0 8.661256 0.770464 -1.745183 10 6 0 -1.503147 -0.183676 -0.114878 11 6 0 -0.863789 -1.545505 0.272733 12 6 0 -1.377441 0.813513 1.056468 13 6 0 -2.968398 -0.395093 -0.486710 14 6 0 -0.773883 -2.473136 -0.935639 15 6 0 0.492091 -1.363911 0.888201 16 6 0 -3.929420 -0.769892 0.444905 17 6 0 -3.407402 -0.218014 -1.795944 18 6 0 2.656646 -0.934455 1.064371 19 6 0 -5.260752 -0.965005 0.137142 20 6 0 -4.734533 -0.403543 -2.158106 21 6 0 -3.281061 2.423670 1.445418 22 6 0 2.397080 -1.182587 2.384952 23 6 0 -5.637962 -0.774182 -1.180002 24 6 0 3.953442 -0.572927 0.482731 25 6 0 -2.970380 3.596938 -0.251945 26 6 0 5.120800 -0.537374 1.252845 27 6 0 4.031241 -0.254670 -0.876980 28 6 0 6.331902 -0.191522 0.686080 29 6 0 5.237740 0.091842 -1.455189 30 6 0 6.396815 0.125695 -0.674843 31 6 0 7.646048 0.481586 -1.265312 32 1 0 -1.518435 -1.986328 1.025278 33 1 0 -0.334416 1.113623 1.139830 34 1 0 -1.701171 0.378214 1.996736 35 1 0 -0.098826 -2.050044 -1.675089 36 1 0 -1.754763 -2.608258 -1.388283 37 1 0 -0.394641 -3.447277 -0.632358 38 1 0 -1.022495 1.255022 -1.303294 39 1 0 -2.679150 0.066384 -2.540514 40 1 0 -5.972092 -1.251214 0.896123 41 1 0 -5.068066 -0.265299 -3.175532 42 1 0 -3.649185 1.970913 2.350787 43 1 0 3.071652 -1.160824 3.223306 44 1 0 -3.091767 4.355838 -1.006485 45 1 0 5.088264 -0.786882 2.303833 46 1 0 3.129401 -0.282547 -1.469876 47 1 0 7.228761 -0.167773 1.287741 48 1 0 5.289347 0.337047 -2.506095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722102 4.673629 0.000000 4 O 4.521004 4.240003 6.279422 0.000000 5 N 4.941971 3.367657 6.041166 2.975165 0.000000 6 N 2.557707 5.335708 8.665806 3.075263 4.854511 7 N 5.853844 4.486862 6.286118 2.841857 1.350139 8 N 7.008931 4.507980 5.881380 4.799398 2.183677 9 N 9.329282 12.819185 15.682569 9.469519 11.210191 10 C 3.787829 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544484 2.883050 6.362149 2.398003 1.444952 13 C 4.969813 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281985 17 C 6.196666 3.606410 3.604895 2.741758 3.626492 18 C 2.533757 6.249319 9.920274 4.310739 5.660402 19 C 6.519256 2.334272 2.339866 4.850144 4.315249 20 C 7.350511 4.101348 2.349901 4.127034 4.585652 21 C 5.786117 3.395721 5.781111 4.212469 1.339089 22 C 1.710648 5.994125 10.104228 5.030561 5.789287 23 C 7.460993 3.583894 1.339904 4.976901 4.848284 24 C 3.971890 7.622822 11.064994 5.108621 6.659118 25 C 6.973049 4.994424 6.159755 4.057464 2.083800 26 C 4.693866 8.700609 12.364522 6.454505 7.742408 27 C 4.962488 8.054191 10.995996 4.859268 6.820642 28 C 6.064791 9.972733 13.458235 7.381082 8.792291 29 C 6.276922 9.412155 12.207101 6.029308 7.989506 30 C 6.749111 10.296833 13.390820 7.201988 8.906609 31 C 8.172086 11.684911 14.643006 8.430262 10.160592 32 H 2.789243 2.394176 6.058282 3.295624 4.033731 33 H 3.239397 3.871457 7.397464 2.523898 2.072549 34 H 3.183846 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978226 6.914441 2.507558 5.179716 36 H 4.821293 3.967521 5.428294 3.088414 5.112161 37 H 3.909532 4.672830 7.043264 3.829354 5.900394 38 H 5.132299 4.527157 6.305670 0.971603 2.522034 39 H 6.390076 4.478773 4.486769 2.328692 3.894475 40 H 6.937037 2.573825 2.602957 5.817468 4.982533 41 H 8.298027 5.180707 2.588764 4.749503 5.410788 42 H 5.647597 2.985723 5.846993 4.863297 2.123937 43 H 2.442975 6.797376 11.061090 6.059874 6.584573 44 H 7.926606 5.987977 6.569425 4.656259 3.121360 45 H 4.423411 8.665468 12.603993 6.932131 7.926142 46 H 4.890312 7.443439 10.076190 3.965996 6.212985 47 H 6.762499 10.822970 14.448035 8.406518 9.669254 48 H 7.097245 9.893118 12.322250 6.207993 8.342742 6 7 8 9 10 6 N 0.000000 7 N 5.200541 0.000000 8 N 7.024477 2.251677 0.000000 9 N 7.588683 10.913586 13.000286 0.000000 10 C 3.204401 2.955725 4.401677 10.338441 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573775 2.420059 3.593955 10.422405 1.543450 13 C 4.635003 3.282228 4.147052 11.755472 1.526406 14 C 2.980256 5.376711 6.881278 10.009902 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503998 4.073995 4.243762 12.872229 2.558087 17 C 5.433461 3.601763 4.519714 12.109177 2.540344 18 C 1.375662 6.061306 7.812484 6.845121 4.388414 19 C 6.825728 4.960779 4.704369 14.155469 3.846243 20 C 6.768292 4.568896 4.955904 13.453473 3.829487 21 C 6.079085 2.197296 1.320752 12.471245 3.520476 22 C 2.309125 6.451311 7.900412 7.753213 4.739066 23 C 7.344576 5.142716 5.022161 14.393505 4.310438 24 C 2.447950 6.832035 8.743936 5.378830 5.503001 25 C 6.506026 1.320352 1.352013 12.062904 4.057660 26 C 3.733927 7.965298 9.784201 4.820108 6.772920 27 C 2.819334 6.733100 8.828037 4.820966 5.587064 28 C 4.864440 8.861772 10.769283 3.501763 7.875886 29 C 4.200724 7.768318 9.905338 3.502154 6.878365 30 C 5.055085 8.777195 10.828791 2.586319 7.925823 31 C 6.447672 9.929313 12.006388 1.159471 9.245206 32 H 3.318538 4.917751 5.905714 10.904195 2.133013 33 H 3.012053 2.714610 4.196466 9.453210 2.150165 34 H 3.972551 3.295220 3.911232 11.024324 2.194048 35 H 2.725795 5.315889 7.083625 9.203218 2.808862 36 H 4.012507 5.451393 6.766107 10.956121 2.750177 37 H 3.220054 6.383766 7.831216 10.051715 3.485351 38 H 3.786858 2.023475 4.124484 9.705931 1.926969 39 H 5.190632 3.551320 4.893910 11.390043 2.707253 40 H 7.567625 5.763462 5.185401 15.006617 4.704597 41 H 7.498338 5.176997 5.595967 13.842434 4.699245 42 H 6.382258 3.221592 2.148243 13.029390 3.915002 43 H 3.348409 7.280490 8.624416 7.723952 5.746919 44 H 7.236593 2.096538 2.144005 12.309919 4.891406 45 H 4.094354 8.308960 9.962406 5.620154 7.047037 46 H 2.437113 6.042953 8.196206 5.637911 4.827659 47 H 5.827902 9.779882 11.618957 3.482953 8.843857 48 H 4.827374 7.962444 10.164594 3.483763 7.219906 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842441 4.483205 17 C 3.537178 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396511 5.859853 4.258651 2.213768 19 C 4.437190 4.369026 2.443129 4.853587 5.815360 20 C 4.711233 4.804662 2.431639 4.632967 6.125347 21 C 4.792989 2.523421 3.431661 5.994504 5.375214 22 C 3.902108 4.471722 6.136363 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538024 6.991660 5.288683 3.573656 25 C 5.581912 3.463647 3.998929 6.491366 6.156189 26 C 6.147540 6.640075 8.275350 6.579052 4.716045 27 C 5.191282 5.842352 7.011916 5.292849 4.107537 28 C 7.333627 7.783396 9.376164 7.637271 5.959760 29 C 6.549449 7.112654 8.277425 6.556574 5.489251 30 C 7.510472 7.994348 9.381569 7.631569 6.287114 31 C 8.882117 9.323314 10.679010 8.929407 7.695621 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167198 2.623853 34 H 2.715527 1.085537 2.893332 4.193910 3.012349 35 H 2.152612 4.158872 3.519311 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884526 40 H 5.154608 5.039804 3.415750 5.645336 6.465170 41 H 5.586180 5.717899 3.413973 5.322750 6.973967 42 H 4.943878 2.859311 3.756706 6.230371 5.514560 43 H 4.933716 5.328003 7.129710 5.814390 3.485412 44 H 6.436313 4.443281 4.780871 7.211968 7.010663 45 H 6.334652 6.776616 8.535247 6.906693 4.843737 46 H 4.536223 5.281608 6.177575 4.507740 3.699362 47 H 8.271502 8.665052 10.352893 8.619770 6.853693 48 H 7.009063 7.573964 8.532543 6.864854 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832171 4.136892 4.805319 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379938 8.594383 1.383318 1.382116 24 C 7.885413 7.713647 1.466523 9.229005 9.082049 25 C 4.524883 4.138694 7.343679 5.119426 4.769648 26 C 9.089186 9.062413 2.503048 10.450086 10.429769 27 C 8.086096 7.495282 2.473957 9.374122 8.860148 28 C 10.280437 10.050631 3.768628 11.631390 11.428049 29 C 9.401583 8.657402 3.750136 10.671026 10.009282 30 C 10.425307 9.874091 4.258832 11.736602 11.242200 31 C 11.767858 11.088272 5.685660 13.063116 12.444248 32 H 2.762136 3.828109 4.305725 3.979551 4.793998 33 H 4.117596 4.453681 3.625847 5.440116 5.704314 34 H 2.948121 4.201325 4.645748 4.234731 5.203377 35 H 4.561426 3.783862 4.042500 5.577362 4.943080 36 H 3.386635 2.934394 5.317674 4.161630 3.785818 37 H 4.563283 4.567144 4.301572 5.516598 5.516057 38 H 3.950530 2.846106 4.892415 4.996619 4.154608 39 H 3.342941 1.079637 6.516716 3.859828 2.142817 40 H 2.146574 3.859062 8.636189 1.078875 3.402706 41 H 3.828667 2.159468 8.837178 3.391242 1.079588 42 H 3.350064 4.695236 7.061128 4.014596 5.210195 43 H 7.542370 8.249843 2.210084 8.887728 9.511550 44 H 5.392708 4.652203 8.082072 5.858647 5.164941 45 H 9.207308 9.450298 2.733279 10.574896 10.795517 46 H 7.330132 6.545249 2.659115 8.569885 7.894919 47 H 11.206155 11.074277 4.641329 12.567712 12.451901 48 H 9.742657 8.743332 4.614765 10.953841 10.057223 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761729 8.799863 0.000000 24 C 7.889512 2.532270 9.736540 0.000000 25 C 2.086654 7.655503 5.204227 8.115838 0.000000 26 C 8.910451 3.019373 11.032940 1.398951 9.210001 27 C 8.126303 3.764533 9.687889 1.398626 8.015500 28 C 9.991240 4.398999 12.128453 2.417414 10.087852 29 C 9.296285 4.943703 10.913598 2.418030 9.005928 30 C 10.170422 5.203059 12.078941 2.792512 9.998636 31 C 11.424599 6.606479 13.343506 4.219359 11.110395 32 H 4.767751 4.222082 4.827324 5.677456 5.908664 33 H 3.239185 3.779416 6.088762 4.654241 3.879716 34 H 2.642705 4.402554 5.188256 5.930559 4.126456 35 H 6.314926 4.844168 5.705695 4.822752 6.493040 36 H 5.973252 5.788579 4.299587 6.342466 6.424442 37 H 6.864153 4.693260 5.910818 5.330210 7.510001 38 H 3.744632 5.589150 5.043352 5.593857 3.222446 39 H 4.669769 7.182496 3.363348 7.317104 4.217485 40 H 4.587825 8.500846 2.156269 9.957269 5.816607 41 H 5.637119 9.353545 2.136792 9.739873 5.278686 42 H 1.077124 6.819315 4.894614 8.231689 3.143079 43 H 7.507758 1.076271 9.767087 2.938355 8.439183 44 H 3.127448 8.503143 5.729774 8.726136 1.077030 45 H 9.005006 2.721329 11.277819 2.156389 9.523215 46 H 7.544307 4.025676 8.785919 2.139168 7.330831 47 H 10.825747 5.057554 13.115260 3.397043 10.980262 48 H 9.665420 5.881907 11.063427 3.397907 9.161396 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447018 1.426848 32 H 6.799316 6.116873 8.060036 7.491156 8.366734 33 H 5.700697 4.999871 6.808016 6.231139 7.041201 34 H 6.923219 6.443550 8.159208 7.755404 8.531031 35 H 6.172962 4.573598 7.098132 5.754561 6.922983 36 H 7.650979 6.267268 8.691245 7.496007 8.627382 37 H 6.514723 5.462693 7.588451 6.702696 7.674100 38 H 6.891053 5.291612 7.754821 6.369192 7.531036 39 H 8.694441 6.920966 9.574783 7.990978 9.265926 40 H 11.121559 10.208020 12.351329 11.532251 12.544070 41 H 11.112944 9.385139 12.036475 10.454510 11.740946 42 H 9.187471 8.623262 10.347438 9.848543 10.652764 43 H 2.910398 4.307467 4.243382 5.305603 5.282746 44 H 9.823154 8.485917 10.599471 9.368228 10.394099 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763460 0.000000 33 H 8.358947 3.320350 0.000000 34 H 9.900614 2.562847 1.772888 0.000000 35 H 8.158440 3.051447 4.241234 4.684682 0.000000 36 H 9.896338 2.503582 4.718172 4.514448 1.770872 37 H 8.971582 2.478920 4.893474 4.822193 1.768347 38 H 8.703062 4.021760 2.542106 3.481320 3.451791 39 H 10.411928 4.275015 4.487696 4.651915 3.447651 40 H 13.897055 4.515765 6.118434 4.701824 6.460999 41 H 12.878488 5.762692 6.552192 6.205033 5.489079 42 H 11.953098 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595136 5.162650 5.902281 44 H 11.418296 6.842989 4.766719 5.174416 7.102116 45 H 4.570566 6.835339 5.862788 6.895520 6.658326 46 H 4.585395 5.543559 4.556082 5.982343 3.686138 47 H 2.667185 8.938091 7.672386 8.974657 8.124952 48 H 2.667297 8.013399 6.747040 8.315319 5.951570 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932985 4.791240 0.000000 39 H 3.055460 4.604982 2.384969 0.000000 40 H 4.984571 6.186026 5.968012 4.938623 0.000000 41 H 4.434150 6.199485 4.709914 2.494029 4.285751 42 H 6.207921 6.989135 4.556787 5.337885 4.230135 43 H 6.830527 5.666498 6.564180 8.234038 9.338804 44 H 7.101548 8.264567 3.739657 4.574157 6.584468 45 H 7.985998 6.764700 7.383910 9.193937 11.159245 46 H 5.410236 4.809972 4.430588 5.916695 9.453753 47 H 9.686113 8.518109 8.764761 10.624362 13.251028 48 H 7.716464 7.080940 6.490667 7.973167 11.870875 41 42 43 44 45 41 H 0.000000 42 H 6.128137 0.000000 43 H 10.392405 7.465836 0.000000 44 H 5.474068 4.155701 9.290447 0.000000 45 H 11.551906 9.162459 2.247663 10.213652 0.000000 46 H 8.373053 8.100912 4.775004 7.773820 4.281633 47 H 13.082135 11.137044 4.691920 11.499558 2.448972 48 H 10.396488 10.303212 6.323593 9.415019 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899119 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7652354756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7254159895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-27194.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 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3313 2792. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2462 992. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003319 -0.000002089 2 9 0.000000409 -0.000003478 -0.000000859 3 9 0.000000151 -0.000000146 -0.000000602 4 8 -0.000000184 0.000001389 0.000000636 5 7 -0.000000580 -0.000001842 0.000002971 6 7 0.000000321 0.000000206 -0.000001398 7 7 -0.000000834 -0.000000068 0.000004079 8 7 -0.000000909 -0.000002149 0.000005161 9 7 -0.000000474 0.000005080 0.000000512 10 6 0.000000059 -0.000000338 -0.000000017 11 6 0.000000492 -0.000000607 -0.000001891 12 6 -0.000000188 -0.000001855 0.000001335 13 6 0.000000055 -0.000000268 -0.000000207 14 6 0.000000687 0.000001009 -0.000003150 15 6 0.000000467 -0.000001041 -0.000001717 16 6 0.000000223 -0.000001859 -0.000000543 17 6 -0.000000108 0.000001346 0.000000102 18 6 0.000000324 -0.000000610 -0.000001389 19 6 0.000000274 -0.000001850 -0.000000760 20 6 -0.000000104 0.000001417 -0.000000020 21 6 -0.000000743 -0.000003059 0.000003690 22 6 0.000000536 -0.000002483 -0.000001637 23 6 0.000000138 -0.000000164 -0.000000522 24 6 0.000000205 0.000000579 -0.000000959 25 6 -0.000001362 -0.000000743 0.000005104 26 6 0.000000203 -0.000000061 -0.000000999 27 6 -0.000000036 0.000002406 -0.000000501 28 6 0.000000052 0.000001019 -0.000000540 29 6 -0.000000269 0.000003625 -0.000000192 30 6 -0.000000181 0.000002914 -0.000000169 31 6 -0.000000056 0.000004168 0.000000090 32 1 0.000000655 -0.000001879 -0.000002433 33 1 -0.000000291 -0.000001656 0.000001685 34 1 0.000000005 -0.000003263 0.000000791 35 1 0.000000478 0.000002234 -0.000002637 36 1 0.000000681 0.000001329 -0.000003263 37 1 0.000001003 0.000000729 -0.000004508 38 1 -0.000000544 0.000001420 0.000001923 39 1 -0.000000268 0.000002595 0.000000449 40 1 0.000000424 -0.000003104 -0.000001087 41 1 -0.000000188 0.000002703 0.000000190 42 1 -0.000000477 -0.000004358 0.000003109 43 1 0.000000597 -0.000003406 -0.000001682 44 1 -0.000001472 0.000000385 0.000006294 45 1 0.000000406 -0.000001529 -0.000001343 46 1 -0.000000056 0.000002987 -0.000000495 47 1 0.000000147 0.000000522 -0.000000665 48 1 -0.000000326 0.000005071 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000024 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= -6.82D-12 DEPred=-3.64D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.40088724D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. 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 3.29501 -0.00000 0.00000 -0.00000 -0.00000 3.29501 R2 3.23266 0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 0.00000 0.00000 2.53051 R10 2.44708 -0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 -0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 -0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 -0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 -0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 -0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 -0.00000 0.00000 -0.00000 -0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 -0.00000 0.00000 -0.00000 -0.00000 1.91262 A5 2.26863 0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 -0.00000 0.00000 -0.00000 -0.00000 1.95380 A7 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87194 -0.00000 0.00000 -0.00000 -0.00000 1.87194 A10 1.89710 -0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 0.00000 0.00000 0.00000 0.00000 1.92962 A12 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A13 1.91178 -0.00000 0.00000 -0.00000 -0.00000 1.91178 A14 1.93108 -0.00000 0.00000 0.00000 0.00000 1.93108 A15 1.93856 -0.00000 0.00000 -0.00000 -0.00000 1.93856 A16 1.94790 0.00000 0.00000 0.00000 0.00000 1.94790 A17 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A18 1.92328 -0.00000 0.00000 -0.00000 -0.00000 1.92327 A19 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 A21 1.92863 0.00000 0.00000 0.00000 0.00000 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0.00845 D103 0.00261 -0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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=-1.263587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744621 -1.568452 2.601295 2 9 0 -3.556835 -0.948633 1.732521 3 9 0 -6.924169 -0.956234 -1.508437 4 8 0 -0.782462 0.317868 -1.213061 5 7 0 -2.185516 1.986128 0.811774 6 7 0 1.563811 -1.043260 0.235927 7 7 0 -1.977168 2.728115 -0.296795 8 7 0 -3.799984 3.456472 0.806332 9 7 0 8.661254 0.770469 -1.745182 10 6 0 -1.503147 -0.183676 -0.114879 11 6 0 -0.863789 -1.545505 0.272734 12 6 0 -1.377440 0.813514 1.056466 13 6 0 -2.968398 -0.395093 -0.486709 14 6 0 -0.773884 -2.473136 -0.935638 15 6 0 0.492090 -1.363911 0.888201 16 6 0 -3.929419 -0.769891 0.444906 17 6 0 -3.407403 -0.218016 -1.795944 18 6 0 2.656645 -0.934456 1.064372 19 6 0 -5.260752 -0.965004 0.137144 20 6 0 -4.734534 -0.403546 -2.158104 21 6 0 -3.281059 2.423672 1.445415 22 6 0 2.397081 -1.182592 2.384952 23 6 0 -5.637962 -0.774183 -1.180000 24 6 0 3.953441 -0.572927 0.482732 25 6 0 -2.970378 3.596938 -0.251950 26 6 0 5.120800 -0.537379 1.252844 27 6 0 4.031239 -0.254663 -0.876978 28 6 0 6.331902 -0.191526 0.686080 29 6 0 5.237738 0.091850 -1.455186 30 6 0 6.396814 0.125697 -0.674842 31 6 0 7.646047 0.481590 -1.265311 32 1 0 -1.518436 -1.986328 1.025278 33 1 0 -0.334414 1.113623 1.139828 34 1 0 -1.701170 0.378216 1.996734 35 1 0 -0.098826 -2.050046 -1.675088 36 1 0 -1.754763 -2.608258 -1.388283 37 1 0 -0.394642 -3.447278 -0.632357 38 1 0 -1.022495 1.255020 -1.303297 39 1 0 -2.679152 0.066381 -2.540514 40 1 0 -5.972092 -1.251213 0.896126 41 1 0 -5.068068 -0.265303 -3.175530 42 1 0 -3.649183 1.970916 2.350784 43 1 0 3.071652 -1.160831 3.223306 44 1 0 -3.091765 4.355837 -1.006491 45 1 0 5.088265 -0.786892 2.303832 46 1 0 3.129398 -0.282536 -1.469873 47 1 0 7.228762 -0.167782 1.287740 48 1 0 5.289344 0.337060 -2.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431870 0.000000 3 F 8.722101 4.673629 0.000000 4 O 4.521007 4.240003 6.279423 0.000000 5 N 4.941976 3.367657 6.041168 2.975165 0.000000 6 N 2.557707 5.335707 8.665806 3.075262 4.854507 7 N 5.853849 4.486863 6.286121 2.841858 1.350139 8 N 7.008936 4.507981 5.881383 4.799398 2.183677 9 N 9.329282 12.819183 15.682569 9.469519 11.210186 10 C 3.787831 2.866301 5.650339 1.406036 2.456087 11 C 2.830143 3.120854 6.344132 2.384609 3.809194 12 C 3.544489 2.883050 6.362149 2.398003 1.444952 13 C 4.969814 2.361704 4.123946 2.411269 2.822974 14 C 3.954011 4.145842 6.360433 2.804772 4.993115 15 C 1.743645 4.156817 7.804549 2.977947 4.289310 16 C 5.209065 1.352301 3.580335 3.719599 3.281986 17 C 6.196668 3.606410 3.604895 2.741758 3.626493 18 C 2.533757 6.249317 9.920274 4.310740 5.660401 19 C 6.519255 2.334272 2.339866 4.850144 4.315251 20 C 7.350512 4.101348 2.349901 4.127035 4.585653 21 C 5.786122 3.395721 5.781112 4.212468 1.339089 22 C 1.710648 5.994124 10.104228 5.030564 5.789289 23 C 7.460993 3.583894 1.339904 4.976902 4.848285 24 C 3.971890 7.622820 11.064994 5.108621 6.659116 25 C 6.973054 4.994424 6.159757 4.057463 2.083801 26 C 4.693866 8.700608 12.364522 6.454506 7.742408 27 C 4.962488 8.054188 10.995995 4.859266 6.820635 28 C 6.064791 9.972731 13.458235 7.381083 8.792291 29 C 6.276922 9.412152 12.207101 6.029305 7.989499 30 C 6.749111 10.296831 13.390820 7.201987 8.906605 31 C 8.172087 11.684909 14.643007 8.430261 10.160588 32 H 2.789243 2.394175 6.058280 3.295624 4.033731 33 H 3.239403 3.871457 7.397465 2.523898 2.072549 34 H 3.183851 2.296482 6.430140 3.339230 2.055263 35 H 4.385292 4.978226 6.914442 2.507558 5.179716 36 H 4.821291 3.967523 5.428294 3.088412 5.112161 37 H 3.909528 4.672830 7.043262 3.829354 5.900394 38 H 5.132303 4.527157 6.305671 0.971603 2.522034 39 H 6.390078 4.478773 4.486769 2.328692 3.894475 40 H 6.937036 2.573825 2.602957 5.817469 4.982535 41 H 8.298027 5.180707 2.588764 4.749504 5.410789 42 H 5.647601 2.985724 5.846993 4.863296 2.123937 43 H 2.442975 6.797376 11.061090 6.059877 6.584577 44 H 7.926612 5.987977 6.569427 4.656258 3.121360 45 H 4.423411 8.665467 12.603994 6.932134 7.926145 46 H 4.890312 7.443436 10.076189 3.965992 6.212975 47 H 6.762499 10.822969 14.448035 8.406520 9.669255 48 H 7.097245 9.893115 12.322250 6.207989 8.342732 6 7 8 9 10 6 N 0.000000 7 N 5.200538 0.000000 8 N 7.024474 2.251677 0.000000 9 N 7.588683 10.913581 13.000280 0.000000 10 C 3.204400 2.955726 4.401677 10.338439 0.000000 11 C 2.479284 4.452842 5.824580 10.008106 1.553577 12 C 3.573772 2.420059 3.593955 10.422402 1.543450 13 C 4.635002 3.282230 4.147052 11.755471 1.526407 14 C 2.980256 5.376712 6.881279 10.009903 2.539114 15 C 1.294938 4.924036 6.454819 8.844520 2.525885 16 C 5.503997 4.073997 4.243763 12.872228 2.558087 17 C 5.433461 3.601765 4.519715 12.109177 2.540345 18 C 1.375662 6.061305 7.812482 6.845122 4.388413 19 C 6.825727 4.960782 4.704371 14.155468 3.846244 20 C 6.768291 4.568899 4.955906 13.453474 3.829488 21 C 6.079082 2.197296 1.320752 12.471240 3.520476 22 C 2.309125 6.451313 7.900415 7.753214 4.739068 23 C 7.344576 5.142719 5.022163 14.393505 4.310439 24 C 2.447950 6.832032 8.743933 5.378830 5.503000 25 C 6.506023 1.320352 1.352012 12.062899 4.057659 26 C 3.733927 7.965299 9.784201 4.820108 6.772920 27 C 2.819334 6.733093 8.828029 4.820966 5.587062 28 C 4.864440 8.861771 10.769282 3.501764 7.875886 29 C 4.200724 7.768310 9.905330 3.502154 6.878362 30 C 5.055085 8.777191 10.828787 2.586319 7.925822 31 C 6.447672 9.929309 12.006383 1.159471 9.245205 32 H 3.318539 4.917751 5.905714 10.904195 2.133013 33 H 3.012049 2.714610 4.196466 9.453206 2.150165 34 H 3.972548 3.295220 3.911232 11.024320 2.194048 35 H 2.725795 5.315890 7.083626 9.203218 2.808862 36 H 4.012507 5.451393 6.766108 10.956122 2.750176 37 H 3.220056 6.383766 7.831216 10.051718 3.485350 38 H 3.786856 2.023476 4.124483 9.705929 1.926969 39 H 5.190632 3.551322 4.893910 11.390044 2.707253 40 H 7.567624 5.763464 5.185404 15.006616 4.704597 41 H 7.498338 5.177000 5.595969 13.842435 4.699245 42 H 6.382255 3.221592 2.148243 13.029385 3.915001 43 H 3.348409 7.280494 8.624420 7.723952 5.746921 44 H 7.236590 2.096538 2.144005 12.309914 4.891406 45 H 4.094354 8.308964 9.962410 5.620155 7.047038 46 H 2.437113 6.042943 8.196196 5.637911 4.827655 47 H 5.827902 9.779883 11.618958 3.482954 8.843858 48 H 4.827374 7.962433 10.164583 3.483763 7.219902 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524534 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874828 3.847592 2.481826 0.000000 16 C 3.166908 3.064927 1.389943 3.842441 4.483204 17 C 3.537177 3.649801 1.392184 3.572271 4.870704 18 C 3.659718 4.396510 5.859853 4.258651 2.213768 19 C 4.437189 4.369027 2.443129 4.853588 5.815360 20 C 4.711232 4.804662 2.431639 4.632967 6.125347 21 C 4.792988 2.523421 3.431661 5.994503 5.375214 22 C 3.902108 4.471724 6.136363 4.769364 2.429429 23 C 5.049564 5.067012 2.784050 5.158044 6.496366 24 C 4.918915 5.538022 6.991660 5.288684 3.573656 25 C 5.581911 3.463647 3.998929 6.491365 6.156188 26 C 6.147540 6.640075 8.275350 6.579051 4.716045 27 C 5.191282 5.842347 7.011915 5.292851 4.107537 28 C 7.333627 7.783395 9.376164 7.637270 5.959760 29 C 6.549449 7.112649 8.277423 6.556575 5.489251 30 C 7.510471 7.994344 9.381568 7.631570 6.287114 31 C 8.882117 9.323311 10.679009 8.929408 7.695621 32 H 1.090509 2.803563 2.630688 2.153261 2.109125 33 H 2.846586 1.088539 3.443794 4.167198 2.623852 34 H 2.715527 1.085537 2.893331 4.193910 3.012348 35 H 2.152612 4.158872 3.519312 1.086965 2.718531 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995155 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897554 2.124791 3.557362 4.884527 40 H 5.154608 5.039805 3.415750 5.645337 6.465169 41 H 5.586179 5.717899 3.413973 5.322749 6.973966 42 H 4.943878 2.859311 3.756706 6.230371 5.514559 43 H 4.933716 5.328007 7.129711 5.814388 3.485412 44 H 6.436313 4.443282 4.780871 7.211967 7.010663 45 H 6.334651 6.776619 8.535248 6.906691 4.843737 46 H 4.536223 5.281601 6.177573 4.507743 3.699362 47 H 8.271502 8.665052 10.352894 8.619768 6.853693 48 H 7.009063 7.573957 8.532541 6.864857 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617180 6.742950 0.000000 19 C 1.380302 2.780238 7.971566 0.000000 20 C 2.749197 1.388113 8.080578 2.420807 0.000000 21 C 3.408846 4.183406 6.832170 4.136893 4.805320 22 C 6.630136 7.218194 1.368531 7.983883 8.491537 23 C 2.357850 2.379938 8.594382 1.383318 1.382116 24 C 7.885412 7.713647 1.466523 9.229004 9.082049 25 C 4.524883 4.138694 7.343679 5.119427 4.769648 26 C 9.089186 9.062414 2.503048 10.450085 10.429770 27 C 8.086094 7.495281 2.473957 9.374120 8.860148 28 C 10.280437 10.050632 3.768628 11.631390 11.428050 29 C 9.401581 8.657402 3.750135 10.671024 10.009282 30 C 10.425306 9.874092 4.258832 11.736601 11.242201 31 C 11.767857 11.088272 5.685660 13.063115 12.444249 32 H 2.762135 3.828108 4.305725 3.979549 4.793997 33 H 4.117597 4.453682 3.625846 5.440117 5.704315 34 H 2.948121 4.201325 4.645747 4.234730 5.203377 35 H 4.561427 3.783864 4.042499 5.577364 4.943082 36 H 3.386636 2.934393 5.317674 4.161631 3.785818 37 H 4.563283 4.567143 4.301572 5.516597 5.516056 38 H 3.950530 2.846107 4.892416 4.996619 4.154608 39 H 3.342941 1.079637 6.516717 3.859828 2.142817 40 H 2.146574 3.859062 8.636188 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350064 4.695236 7.061127 4.014597 5.210195 43 H 7.542370 8.249844 2.210084 8.887728 9.511551 44 H 5.392709 4.652203 8.082072 5.858648 5.164942 45 H 9.207308 9.450300 2.733279 10.574896 10.795518 46 H 7.330130 6.545247 2.659115 8.569883 7.894919 47 H 11.206155 11.074278 4.641329 12.567712 12.451902 48 H 9.742655 8.743331 4.614765 10.953839 10.057222 21 22 23 24 25 21 C 0.000000 22 C 6.791843 0.000000 23 C 4.761730 8.799863 0.000000 24 C 7.889509 2.532270 9.736540 0.000000 25 C 2.086654 7.655506 5.204227 8.115837 0.000000 26 C 8.910451 3.019373 11.032941 1.398951 9.210003 27 C 8.126296 3.764533 9.687888 1.398626 8.015493 28 C 9.991239 4.398999 12.128454 2.417414 10.087852 29 C 9.296278 4.943703 10.913597 2.418030 9.005920 30 C 10.170418 5.203059 12.078941 2.792512 9.998632 31 C 11.424594 6.606479 13.343506 4.219359 11.110390 32 H 4.767751 4.222082 4.827322 5.677456 5.908663 33 H 3.239186 3.779418 6.088763 4.654238 3.879717 34 H 2.642705 4.402555 5.188256 5.930557 4.126456 35 H 6.314926 4.844166 5.705696 4.822752 6.493040 36 H 5.973252 5.788578 4.299587 6.342466 6.424440 37 H 6.864153 4.693258 5.910817 5.330211 7.510001 38 H 3.744632 5.589153 5.043352 5.593857 3.222446 39 H 4.669769 7.182498 3.363347 7.317105 4.217484 40 H 4.587827 8.500845 2.156269 9.957268 5.816608 41 H 5.637119 9.353546 2.136792 9.739874 5.278686 42 H 1.077124 6.819317 4.894614 8.231686 3.143079 43 H 7.507762 1.076271 9.767087 2.938355 8.439188 44 H 3.127449 8.503147 5.729776 8.726134 1.077030 45 H 9.005009 2.721329 11.277819 2.156389 9.523220 46 H 7.544298 4.025675 8.785918 2.139168 7.330820 47 H 10.825748 5.057554 13.115260 3.397043 10.980265 48 H 9.665410 5.881907 11.063426 3.397907 9.161385 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398910 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116873 8.060035 7.491156 8.366734 33 H 5.700697 4.999864 6.808015 6.231132 7.041198 34 H 6.923219 6.443545 8.159207 7.755399 8.531028 35 H 6.172961 4.573600 7.098131 5.754563 6.922983 36 H 7.650978 6.267270 8.691244 7.496008 8.627383 37 H 6.514722 5.462697 7.588451 6.702700 7.674102 38 H 6.891054 5.291609 7.754822 6.369189 7.531035 39 H 8.694443 6.920966 9.574785 7.990978 9.265927 40 H 11.121558 10.208018 12.351328 11.532249 12.544069 41 H 11.112945 9.385139 12.036477 10.454510 11.740947 42 H 9.187471 8.623255 10.347437 9.848537 10.652761 43 H 2.910398 4.307467 4.243383 5.305603 5.282746 44 H 9.823155 8.485910 10.599471 9.368219 10.394095 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358943 3.320350 0.000000 34 H 9.900611 2.562847 1.772888 0.000000 35 H 8.158441 3.051447 4.241233 4.684682 0.000000 36 H 9.896339 2.503582 4.718171 4.514448 1.770872 37 H 8.971584 2.478920 4.893474 4.822193 1.768347 38 H 8.703061 4.021760 2.542107 3.481320 3.451791 39 H 10.411929 4.275014 4.487697 4.651915 3.447653 40 H 13.897054 4.515764 6.118435 4.701824 6.461000 41 H 12.878490 5.762690 6.552192 6.205033 5.489080 42 H 11.953094 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595140 5.162652 5.902279 44 H 11.418291 6.842989 4.766719 5.174416 7.102115 45 H 4.570566 6.835338 5.862791 6.895522 6.658323 46 H 4.585395 5.543559 4.556073 5.982337 3.686141 47 H 2.667186 8.938091 7.672386 8.974657 8.124950 48 H 2.667297 8.013399 6.747032 8.315312 5.951573 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791239 0.000000 39 H 3.055458 4.604981 2.384970 0.000000 40 H 4.984572 6.186025 5.968012 4.938623 0.000000 41 H 4.434149 6.199484 4.709915 2.494029 4.285751 42 H 6.207921 6.989134 4.556786 5.337885 4.230136 43 H 6.830526 5.666496 6.564184 8.234040 9.338803 44 H 7.101546 8.264566 3.739657 4.574156 6.584470 45 H 7.985996 6.764697 7.383913 9.193940 11.159244 46 H 5.410238 4.809978 4.430581 5.916694 9.453751 47 H 9.686111 8.518108 8.764764 10.624364 13.251027 48 H 7.716466 7.080946 6.490661 7.973166 11.870873 41 42 43 44 45 41 H 0.000000 42 H 6.128136 0.000000 43 H 10.392407 7.465840 0.000000 44 H 5.474069 4.155702 9.290453 0.000000 45 H 11.551907 9.162462 2.247663 10.213657 0.000000 46 H 8.373053 8.100903 4.775004 7.773808 4.281633 47 H 13.082137 11.137045 4.691921 11.499560 2.448972 48 H 10.396488 10.303203 6.323593 9.415007 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899118 0.0621045 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7651826643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7253631807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1327 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2602 2150. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003235 -0.000002047 2 9 0.000000376 -0.000003460 -0.000000944 3 9 0.000000148 -0.000000140 -0.000000617 4 8 -0.000000249 0.000001407 0.000000618 5 7 -0.000000571 -0.000001759 0.000003028 6 7 0.000000356 0.000000168 -0.000001395 7 7 -0.000001043 -0.000000445 0.000003882 8 7 -0.000001249 -0.000002446 0.000004961 9 7 -0.000000424 0.000005083 0.000000497 10 6 0.000000024 -0.000000319 -0.000000001 11 6 0.000000468 -0.000000645 -0.000001880 12 6 -0.000000231 -0.000001816 0.000001355 13 6 0.000000022 -0.000000284 -0.000000136 14 6 0.000000677 0.000000998 -0.000003165 15 6 0.000000461 -0.000001113 -0.000001741 16 6 0.000000250 -0.000001864 -0.000000514 17 6 -0.000000086 0.000001364 0.000000112 18 6 0.000000351 -0.000000580 -0.000001315 19 6 0.000000341 -0.000001840 -0.000000746 20 6 -0.000000095 0.000001430 -0.000000054 21 6 -0.000000541 -0.000002968 0.000003715 22 6 0.000000554 -0.000002525 -0.000001692 23 6 0.000000108 -0.000000186 -0.000000460 24 6 0.000000191 0.000000588 -0.000000939 25 6 -0.000000989 -0.000000349 0.000005461 26 6 0.000000209 -0.000000090 -0.000001018 27 6 -0.000000021 0.000002449 -0.000000512 28 6 0.000000069 0.000001047 -0.000000538 29 6 -0.000000237 0.000003600 -0.000000198 30 6 -0.000000163 0.000002913 -0.000000191 31 6 -0.000000187 0.000004150 0.000000139 32 1 0.000000678 -0.000001869 -0.000002441 33 1 -0.000000290 -0.000001656 0.000001671 34 1 0.000000014 -0.000003260 0.000000773 35 1 0.000000487 0.000002238 -0.000002638 36 1 0.000000676 0.000001324 -0.000003260 37 1 0.000001005 0.000000733 -0.000004506 38 1 -0.000000528 0.000001447 0.000001910 39 1 -0.000000238 0.000002603 0.000000426 40 1 0.000000433 -0.000003102 -0.000001092 41 1 -0.000000200 0.000002707 0.000000169 42 1 -0.000000472 -0.000004334 0.000003090 43 1 0.000000580 -0.000003399 -0.000001693 44 1 -0.000001490 0.000000377 0.000006277 45 1 0.000000404 -0.000001507 -0.000001343 46 1 -0.000000049 0.000002969 -0.000000500 47 1 0.000000136 0.000000540 -0.000000671 48 1 -0.000000322 0.000005055 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000001868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 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= -1.41D-11 DEPred=-1.26D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.85889982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 -0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 0.00000 0.00000 -0.00000 -0.00000 3.23266 R3 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R4 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R5 2.65702 0.00000 0.00000 -0.00000 -0.00000 2.65702 R6 1.83606 0.00000 0.00000 0.00000 0.00000 1.83606 R7 2.55139 -0.00000 0.00000 -0.00000 -0.00000 2.55139 R8 2.73056 -0.00000 0.00000 -0.00000 -0.00000 2.73056 R9 2.53051 -0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 0.00000 0.00000 0.00000 0.00000 2.44708 R11 2.59962 -0.00000 0.00000 0.00000 0.00000 2.59962 R12 2.49510 0.00000 0.00000 0.00000 0.00000 2.49510 R13 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19108 -0.00000 0.00000 0.00000 0.00000 2.19108 R16 2.93583 0.00000 0.00000 0.00000 0.00000 2.93583 R17 2.91670 -0.00000 0.00000 -0.00000 -0.00000 2.91670 R18 2.88449 -0.00000 0.00000 0.00000 0.00000 2.88449 R19 2.88377 0.00000 0.00000 0.00000 0.00000 2.88377 R20 2.83471 0.00000 0.00000 0.00000 0.00000 2.83471 R21 2.06076 -0.00000 0.00000 -0.00000 -0.00000 2.06076 R22 2.05704 0.00000 0.00000 -0.00000 -0.00000 2.05704 R23 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R24 2.62661 -0.00000 0.00000 0.00000 0.00000 2.62661 R25 2.63085 0.00000 0.00000 -0.00000 -0.00000 2.63085 R26 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R27 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 R28 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R29 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R30 2.62315 0.00000 0.00000 0.00000 0.00000 2.62315 R31 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R32 2.58615 -0.00000 0.00000 -0.00000 -0.00000 2.58615 R33 2.77133 -0.00000 0.00000 0.00000 0.00000 2.77133 R34 2.61409 0.00000 0.00000 0.00000 0.00000 2.61409 R35 2.03878 -0.00000 0.00000 0.00000 0.00000 2.03878 R36 2.61182 0.00000 0.00000 -0.00000 -0.00000 2.61182 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03547 -0.00000 0.00000 0.00000 0.00000 2.03547 R39 2.03386 -0.00000 0.00000 -0.00000 -0.00000 2.03386 R40 2.64363 -0.00000 0.00000 0.00000 0.00000 2.64363 R41 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R42 2.03529 -0.00000 0.00000 -0.00000 -0.00000 2.03529 R43 2.61001 -0.00000 0.00000 -0.00000 -0.00000 2.61001 R44 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R45 2.61168 -0.00000 0.00000 0.00000 0.00000 2.61168 R46 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R47 2.64356 0.00000 0.00000 0.00000 0.00000 2.64356 R48 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R49 2.64125 0.00000 0.00000 0.00000 0.00000 2.64125 R50 2.04160 0.00000 0.00000 0.00000 0.00000 2.04160 R51 2.69635 0.00000 0.00000 0.00000 0.00000 2.69635 A1 1.55999 0.00000 0.00000 0.00000 0.00000 1.55999 A2 1.86499 0.00000 0.00000 0.00000 0.00000 1.86499 A3 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A4 1.91262 0.00000 0.00000 0.00000 0.00000 1.91262 A5 2.26863 -0.00000 0.00000 -0.00000 -0.00000 2.26863 A6 1.95380 0.00000 0.00000 0.00000 0.00000 1.95380 A7 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87194 0.00000 0.00000 0.00000 0.00000 1.87194 A10 1.89710 0.00000 0.00000 0.00000 0.00000 1.89710 A11 1.92962 -0.00000 0.00000 -0.00000 -0.00000 1.92962 A12 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A13 1.91178 0.00000 0.00000 0.00000 0.00000 1.91178 A14 1.93108 0.00000 0.00000 -0.00000 -0.00000 1.93108 A15 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A16 1.94790 -0.00000 0.00000 0.00000 0.00000 1.94791 A17 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A18 1.92327 0.00000 0.00000 0.00000 0.00000 1.92327 A19 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A20 1.88432 0.00000 0.00000 -0.00000 -0.00000 1.88432 A21 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A22 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A23 1.88107 0.00000 0.00000 0.00000 0.00000 1.88107 A24 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A25 1.95410 -0.00000 0.00000 -0.00000 -0.00000 1.95410 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.13860 0.00000 0.00000 0.00000 0.00000 2.13860 A28 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11083 A29 2.03375 0.00000 0.00000 0.00000 0.00000 2.03375 A30 1.91629 -0.00000 0.00000 0.00000 0.00000 1.91629 A31 1.93006 -0.00000 0.00000 -0.00000 -0.00000 1.93006 A32 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A33 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A34 1.89813 0.00000 0.00000 -0.00000 -0.00000 1.89813 A35 1.89513 0.00000 0.00000 0.00000 0.00000 1.89513 A36 1.98676 -0.00000 0.00000 -0.00000 -0.00000 1.98676 A37 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A38 2.17898 0.00000 0.00000 0.00000 0.00000 2.17898 A39 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A40 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04807 A41 2.15982 -0.00000 0.00000 -0.00000 -0.00000 2.15982 A42 2.12921 -0.00000 0.00000 0.00000 0.00000 2.12921 A43 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 A44 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A49 2.11366 -0.00000 0.00000 -0.00000 -0.00000 2.11366 A50 2.12544 -0.00000 0.00000 -0.00000 -0.00000 2.12544 A51 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A52 2.12250 0.00000 0.00000 0.00000 0.00000 2.12250 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A54 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A55 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A56 2.21572 -0.00000 0.00000 -0.00000 -0.00000 2.21572 A57 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A58 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A59 2.25120 -0.00000 0.00000 0.00000 0.00000 2.25120 A60 2.06736 0.00000 0.00000 -0.00000 -0.00000 2.06736 A61 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A62 2.13245 0.00000 0.00000 -0.00000 -0.00000 2.13245 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08387 -0.00000 0.00000 0.00000 0.00000 2.08387 A65 2.07485 0.00000 0.00000 -0.00000 -0.00000 2.07485 A66 2.00402 0.00000 0.00000 0.00000 0.00000 2.00402 A67 2.12309 0.00000 0.00000 -0.00000 -0.00000 2.12309 A68 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A69 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A72 2.10871 0.00000 0.00000 0.00000 0.00000 2.10871 A73 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A74 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A75 2.09057 -0.00000 0.00000 -0.00000 -0.00000 2.09057 A76 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A77 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A78 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A79 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A80 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A81 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A82 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 0.00560 0.00000 0.00000 -0.00000 -0.00000 0.00560 D2 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13001 D3 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D4 3.13732 -0.00000 0.00000 0.00000 0.00000 3.13732 D5 -2.88623 0.00000 0.00000 -0.00000 -0.00000 -2.88623 D6 -0.80930 -0.00000 0.00000 -0.00000 -0.00000 -0.80930 D7 1.31352 -0.00000 0.00000 -0.00000 -0.00000 1.31352 D8 3.02646 0.00000 0.00000 0.00000 0.00000 3.02646 D9 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D10 -1.01236 -0.00000 0.00000 0.00000 0.00000 -1.01235 D11 1.06292 0.00000 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0.00000 1.26333 D48 -3.03885 0.00000 0.00000 -0.00000 -0.00000 -3.03885 D49 0.10290 -0.00000 0.00000 -0.00000 -0.00000 0.10290 D50 1.18512 -0.00000 0.00000 -0.00000 -0.00000 1.18512 D51 -1.95631 -0.00000 0.00000 -0.00000 -0.00000 -1.95631 D52 -0.93621 0.00000 0.00000 -0.00000 -0.00000 -0.93621 D53 2.20555 0.00000 0.00000 -0.00000 -0.00000 2.20555 D54 1.12685 -0.00000 0.00000 -0.00000 -0.00000 1.12685 D55 -0.97235 -0.00000 0.00000 -0.00000 -0.00000 -0.97235 D56 -3.06685 -0.00000 0.00000 -0.00000 -0.00000 -3.06685 D57 -1.04099 0.00000 0.00000 -0.00000 -0.00000 -1.04099 D58 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D59 1.04850 0.00000 0.00000 -0.00000 -0.00000 1.04850 D60 -3.11263 -0.00000 0.00000 -0.00000 -0.00000 -3.11263 D61 1.07135 -0.00000 0.00000 -0.00000 -0.00000 1.07135 D62 -1.02314 -0.00000 0.00000 -0.00000 -0.00000 -1.02314 D63 1.84641 -0.00000 0.00000 -0.00001 -0.00001 1.84640 D64 -1.28852 -0.00000 0.00000 -0.00001 -0.00001 -1.28852 D65 -2.27434 -0.00000 0.00000 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0.00000 3.13580 D84 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00582 D85 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D86 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13870 D87 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D88 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D89 -3.06200 -0.00000 0.00000 -0.00001 -0.00001 -3.06202 D90 0.07936 -0.00000 0.00000 -0.00001 -0.00001 0.07934 D91 0.08231 -0.00000 0.00000 -0.00002 -0.00002 0.08230 D92 -3.05951 -0.00000 0.00000 -0.00002 -0.00002 -3.05953 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D95 -0.00277 0.00000 0.00000 -0.00000 -0.00000 -0.00277 D96 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D102 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D103 0.00261 0.00000 0.00000 -0.00000 -0.00000 0.00261 D104 -3.13291 -0.00000 0.00000 -0.00000 -0.00000 -3.13291 D105 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D106 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D107 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D108 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D109 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D110 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D111 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D112 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D113 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D114 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D115 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D116 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D120 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D121 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.114910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568443 2.601293 2 9 0 -3.556836 -0.948640 1.732518 3 9 0 -6.924169 -0.956233 -1.508441 4 8 0 -0.782464 0.317875 -1.213059 5 7 0 -2.185521 1.986127 0.811780 6 7 0 1.563813 -1.043259 0.235924 7 7 0 -1.977176 2.728116 -0.296786 8 7 0 -3.799992 3.456466 0.806342 9 7 0 8.661262 0.770453 -1.745184 10 6 0 -1.503148 -0.183673 -0.114879 11 6 0 -0.863788 -1.545503 0.272731 12 6 0 -1.377443 0.813513 1.056469 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773881 -2.473131 -0.935644 15 6 0 0.492091 -1.363908 0.888198 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407403 -0.218010 -1.795944 18 6 0 2.656646 -0.934452 1.064370 19 6 0 -5.260752 -0.965008 0.137141 20 6 0 -4.734534 -0.403540 -2.158106 21 6 0 -3.281065 2.423666 1.445422 22 6 0 2.397081 -1.182585 2.384950 23 6 0 -5.637962 -0.774182 -1.180003 24 6 0 3.953444 -0.572926 0.482730 25 6 0 -2.970385 3.596940 -0.251938 26 6 0 5.120798 -0.537359 1.252848 27 6 0 4.031247 -0.254686 -0.876985 28 6 0 6.331901 -0.191510 0.686083 29 6 0 5.237747 0.091822 -1.455193 30 6 0 6.396819 0.125689 -0.674843 31 6 0 7.646053 0.481577 -1.265312 32 1 0 -1.518434 -1.986328 1.025274 33 1 0 -0.334419 1.113624 1.139833 34 1 0 -1.701173 0.378212 1.996736 35 1 0 -0.098824 -2.050038 -1.675092 36 1 0 -1.754761 -2.608253 -1.388288 37 1 0 -0.394638 -3.447273 -0.632365 38 1 0 -1.022498 1.255027 -1.303292 39 1 0 -2.679152 0.066391 -2.540513 40 1 0 -5.972092 -1.251220 0.896121 41 1 0 -5.068068 -0.265293 -3.175531 42 1 0 -3.649189 1.970907 2.350790 43 1 0 3.071652 -1.160822 3.223305 44 1 0 -3.091773 4.355840 -1.006476 45 1 0 5.088259 -0.786853 2.303840 46 1 0 3.129409 -0.282573 -1.469884 47 1 0 7.228758 -0.167751 1.287748 48 1 0 5.289357 0.337014 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722101 4.673628 0.000000 4 O 4.521003 4.240004 6.279422 0.000000 5 N 4.941968 3.367658 6.041166 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075265 4.854513 7 N 5.853841 4.486863 6.286118 2.841857 1.350139 8 N 7.008928 4.507981 5.881379 4.799398 2.183677 9 N 9.329282 12.819189 15.682574 9.469526 11.210202 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804550 2.977947 4.289310 16 C 5.209063 1.352301 3.580336 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249319 9.920275 4.310741 5.660404 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127034 4.585651 21 C 5.786114 3.395722 5.781110 4.212469 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789286 23 C 7.460992 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622823 11.064996 5.108625 6.659123 25 C 6.973046 4.994426 6.159756 4.057465 2.083800 26 C 4.693865 8.700608 12.364522 6.454504 7.742405 27 C 4.962488 8.054196 10.996001 4.859277 6.820658 28 C 6.064790 9.972733 13.458236 7.381084 8.792291 29 C 6.276922 9.412160 12.207107 6.029317 7.989523 30 C 6.749112 10.296836 13.390824 7.201993 8.906618 31 C 8.172087 11.684915 14.643011 8.430268 10.160602 32 H 2.789243 2.394175 6.058282 3.295624 4.033730 33 H 3.239394 3.871458 7.397464 2.523899 2.072549 34 H 3.183843 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978226 6.914442 2.507559 5.179717 36 H 4.821294 3.967521 5.428295 3.088413 5.112160 37 H 3.909534 4.672829 7.043263 3.829354 5.900394 38 H 5.132297 4.527158 6.305670 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410787 42 H 5.647593 2.985724 5.846992 4.863297 2.123937 43 H 2.442975 6.797376 11.061089 6.059874 6.584573 44 H 7.926603 5.987978 6.569425 4.656259 3.121360 45 H 4.423411 8.665464 12.603992 6.932127 7.926130 46 H 4.890313 7.443447 10.076197 3.966011 6.213009 47 H 6.762498 10.822969 14.448035 8.406518 9.669250 48 H 7.097245 9.893126 12.322258 6.208005 8.342765 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588683 10.913599 13.000300 0.000000 10 C 3.204403 2.955725 4.401677 10.338446 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573778 2.420058 3.593955 10.422414 1.543450 13 C 4.635004 3.282228 4.147051 11.755477 1.526407 14 C 2.980255 5.376711 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073995 4.243762 12.872234 2.558087 17 C 5.433463 3.601761 4.519712 12.109183 2.540344 18 C 1.375662 6.061308 7.812486 6.845122 4.388415 19 C 6.825729 4.960779 4.704369 14.155474 3.846244 20 C 6.768293 4.568895 4.955902 13.453479 3.829488 21 C 6.079087 2.197296 1.320752 12.471257 3.520476 22 C 2.309125 6.451311 7.900412 7.753214 4.739066 23 C 7.344577 5.142715 5.022160 14.393510 4.310439 24 C 2.447950 6.832040 8.743941 5.378830 5.503003 25 C 6.506029 1.320352 1.352012 12.062919 4.057660 26 C 3.733927 7.965295 9.784197 4.820109 6.772919 27 C 2.819334 6.733118 8.828055 4.820966 5.587071 28 C 4.864441 8.861772 10.769283 3.501764 7.875886 29 C 4.200724 7.768337 9.905358 3.502154 6.878372 30 C 5.055085 8.777206 10.828802 2.586319 7.925827 31 C 6.447673 9.929326 12.006402 1.159471 9.245211 32 H 3.318538 4.917750 5.905714 10.904195 2.133013 33 H 3.012056 2.714611 4.196466 9.453219 2.150165 34 H 3.972552 3.295220 3.911232 11.024331 2.194048 35 H 2.725794 5.315890 7.083626 9.203216 2.808862 36 H 4.012506 5.451392 6.766107 10.956119 2.750176 37 H 3.220053 6.383766 7.831215 10.051711 3.485350 38 H 3.786861 2.023475 4.124484 9.705941 1.926969 39 H 5.190634 3.551318 4.893908 11.390050 2.707253 40 H 7.567626 5.763462 5.185402 15.006621 4.704598 41 H 7.498340 5.176995 5.595965 13.842440 4.699245 42 H 6.382260 3.221592 2.148243 13.029401 3.915001 43 H 3.348408 7.280490 8.624416 7.723952 5.746919 44 H 7.236596 2.096538 2.144005 12.309936 4.891407 45 H 4.094355 8.308949 9.962393 5.620155 7.047033 46 H 2.437113 6.042981 8.196233 5.637911 4.827671 47 H 5.827903 9.779878 11.618952 3.482954 8.843856 48 H 4.827374 7.962471 10.164622 3.483763 7.219916 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538027 6.991662 5.288682 3.573656 25 C 5.581912 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640073 8.275349 6.579054 4.716045 27 C 5.191283 5.842364 7.011923 5.292843 4.107538 28 C 7.333628 7.783396 9.376165 7.637273 5.959760 29 C 6.549449 7.112667 8.277432 6.556569 5.489252 30 C 7.510472 7.994354 9.381573 7.631568 6.287114 31 C 8.882118 9.323322 10.679015 8.929405 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193909 3.012349 35 H 2.152612 4.158873 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328003 7.129710 5.814390 3.485412 44 H 6.436314 4.443281 4.780871 7.211968 7.010663 45 H 6.334652 6.776608 8.535244 6.906698 4.843737 46 H 4.536223 5.281627 6.177585 4.507730 3.699363 47 H 8.271503 8.665049 10.352893 8.619773 6.853693 48 H 7.009064 7.573981 8.532553 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832172 4.136892 4.805318 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379937 8.594383 1.383318 1.382116 24 C 7.885414 7.713650 1.466523 9.229007 9.082051 25 C 4.524884 4.138693 7.343682 5.119427 4.769647 26 C 9.089185 9.062414 2.503048 10.450085 10.429769 27 C 8.086102 7.495288 2.473957 9.374126 8.860154 28 C 10.280438 10.050632 3.768628 11.631390 11.428051 29 C 9.401589 8.657409 3.750136 10.671031 10.009289 30 C 10.425311 9.874096 4.258832 11.736605 11.242205 31 C 11.767863 11.088277 5.685661 13.063120 12.444254 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625849 5.440117 5.704314 34 H 2.948120 4.201324 4.645749 4.234730 5.203376 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161630 3.785819 37 H 4.563282 4.567144 4.301571 5.516597 5.516058 38 H 3.950530 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061130 4.014596 5.210194 43 H 7.542369 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082074 5.858648 5.164940 45 H 9.207305 9.450296 2.733279 10.574893 10.795515 46 H 7.330141 6.545258 2.659115 8.569892 7.894928 47 H 11.206154 11.074277 4.641329 12.567712 12.451902 48 H 9.742665 8.743341 4.614766 10.953849 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889516 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115844 0.000000 26 C 8.910447 3.019372 11.032940 1.398951 9.209997 27 C 8.126318 3.764534 9.687894 1.398626 8.015519 28 C 9.991239 4.398999 12.128454 2.417414 10.087852 29 C 9.296302 4.943703 10.913604 2.418031 9.005948 30 C 10.170431 5.203059 12.078945 2.792512 9.998647 31 C 11.424610 6.606479 13.343510 4.219360 11.110408 32 H 4.767750 4.222082 4.827324 5.677456 5.908664 33 H 3.239185 3.779415 6.088762 4.654245 3.879716 34 H 2.642705 4.402554 5.188255 5.930562 4.126456 35 H 6.314927 4.844168 5.705696 4.822751 6.493041 36 H 5.973252 5.788579 4.299587 6.342465 6.424442 37 H 6.864153 4.693261 5.910818 5.330208 7.510002 38 H 3.744632 5.589150 5.043351 5.593862 3.222447 39 H 4.669767 7.182497 3.363347 7.317107 4.217483 40 H 4.587826 8.500845 2.156269 9.957270 5.816609 41 H 5.637117 9.353545 2.136792 9.739875 5.278685 42 H 1.077124 6.819315 4.894613 8.231693 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503143 5.729774 8.726142 1.077030 45 H 9.004993 2.721328 11.277816 2.156389 9.523202 46 H 7.544331 4.025676 8.785927 2.139168 7.330860 47 H 10.825742 5.057553 13.115260 3.397044 10.980257 48 H 9.665444 5.881907 11.063435 3.397907 9.161425 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999886 6.808016 6.231153 7.041209 34 H 6.923217 6.443560 8.159208 7.755414 8.531036 35 H 6.172964 4.573593 7.098134 5.754556 6.922981 36 H 7.650981 6.267264 8.691247 7.496003 8.627381 37 H 6.514727 5.462683 7.588453 6.702687 7.674096 38 H 6.891052 5.291626 7.754823 6.369207 7.531044 39 H 8.694442 6.920973 9.574785 7.990986 9.265932 40 H 11.121558 10.208024 12.351329 11.532256 12.544073 41 H 11.112945 9.385145 12.036477 10.454516 11.740951 42 H 9.187467 8.623276 10.347437 9.848559 10.652773 43 H 2.910397 4.307468 4.243381 5.305604 5.282746 44 H 9.823150 8.485937 10.599471 9.368250 10.394111 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358956 3.320350 0.000000 34 H 9.900620 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822192 1.768347 38 H 8.703072 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275015 4.487696 4.651914 3.447654 40 H 13.897059 4.515765 6.118435 4.701824 6.461000 41 H 12.878494 5.762692 6.552191 6.205032 5.489081 42 H 11.953108 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595136 5.162650 5.902281 44 H 11.418311 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835340 5.862778 6.895512 6.658331 46 H 4.585395 5.543558 4.556105 5.982359 3.686127 47 H 2.667186 8.938091 7.672382 8.974654 8.124955 48 H 2.667297 8.013398 6.747060 8.315333 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055461 4.604983 2.384968 0.000000 40 H 4.984570 6.186025 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207921 6.989134 4.556787 5.337883 4.230136 43 H 6.830527 5.666499 6.564181 8.234038 9.338803 44 H 7.101547 8.264567 3.739657 4.574155 6.584469 45 H 7.986002 6.764710 7.383904 9.193936 11.159242 46 H 5.410228 4.809956 4.430610 5.916706 9.453760 47 H 9.686115 8.518114 8.764760 10.624363 13.251027 48 H 7.716457 7.080927 6.490687 7.973178 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465836 0.000000 44 H 5.474067 4.155702 9.290447 0.000000 45 H 11.551905 9.162448 2.247660 10.213639 0.000000 46 H 8.373061 8.100933 4.775005 7.773849 4.281633 47 H 13.082136 11.137039 4.691919 11.499552 2.448972 48 H 10.396497 10.303233 6.323593 9.415051 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7650014654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7251819810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-27194.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1455 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2390 759. Error on total polarization charges = 0.00970 SCF Done: E(RPW6B95D3) = -1797.55752419 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003393 -0.000002057 2 9 0.000000447 -0.000003480 -0.000000800 3 9 0.000000157 -0.000000141 -0.000000607 4 8 -0.000000204 0.000001366 0.000000648 5 7 -0.000000672 -0.000001844 0.000002977 6 7 0.000000240 0.000000157 -0.000001421 7 7 -0.000000682 0.000000100 0.000004147 8 7 -0.000000765 -0.000002080 0.000005368 9 7 -0.000000391 0.000005095 0.000000488 10 6 0.000000023 -0.000000324 0.000000003 11 6 0.000000504 -0.000000649 -0.000001923 12 6 -0.000000174 -0.000001949 0.000001335 13 6 0.000000088 -0.000000284 -0.000000184 14 6 0.000000672 0.000001057 -0.000003145 15 6 0.000000474 -0.000000958 -0.000001760 16 6 0.000000260 -0.000001830 -0.000000672 17 6 -0.000000138 0.000001348 0.000000088 18 6 0.000000348 -0.000000659 -0.000001388 19 6 0.000000209 -0.000001853 -0.000000788 20 6 -0.000000048 0.000001426 -0.000000018 21 6 -0.000000876 -0.000003036 0.000003630 22 6 0.000000489 -0.000002419 -0.000001602 23 6 0.000000127 -0.000000180 -0.000000467 24 6 0.000000192 0.000000585 -0.000000980 25 6 -0.000001488 -0.000000977 0.000004930 26 6 0.000000278 -0.000000094 -0.000000993 27 6 -0.000000003 0.000002468 -0.000000533 28 6 0.000000103 0.000001082 -0.000000757 29 6 -0.000000076 0.000003644 -0.000000105 30 6 -0.000000080 0.000002937 -0.000000206 31 6 -0.000000454 0.000004074 0.000000253 32 1 0.000000662 -0.000001870 -0.000002425 33 1 -0.000000292 -0.000001655 0.000001659 34 1 0.000000002 -0.000003220 0.000000804 35 1 0.000000474 0.000002228 -0.000002629 36 1 0.000000685 0.000001322 -0.000003264 37 1 0.000001007 0.000000722 -0.000004506 38 1 -0.000000526 0.000001435 0.000001924 39 1 -0.000000267 0.000002584 0.000000450 40 1 0.000000434 -0.000003097 -0.000001083 41 1 -0.000000194 0.000002698 0.000000186 42 1 -0.000000451 -0.000004341 0.000003084 43 1 0.000000602 -0.000003408 -0.000001662 44 1 -0.000001475 0.000000400 0.000006291 45 1 0.000000397 -0.000001550 -0.000001324 46 1 -0.000000073 0.000002987 -0.000000497 47 1 0.000000108 0.000000503 -0.000000667 48 1 -0.000000350 0.000005071 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001870 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 0.000000044 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= 5.82D-11 DEPred=-4.11D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00197 0.00312 0.00360 0.00468 0.00634 Eigenvalues --- 0.00808 0.01013 0.01391 0.01555 0.01594 Eigenvalues --- 0.01780 0.01875 0.01960 0.02107 0.02124 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02238 Eigenvalues --- 0.02239 0.02247 0.02259 0.02285 0.02293 Eigenvalues --- 0.02313 0.02322 0.02326 0.02335 0.02508 Eigenvalues --- 0.02543 0.02559 0.02989 0.03243 0.04097 Eigenvalues --- 0.04825 0.04969 0.05217 0.05579 0.05678 Eigenvalues --- 0.05757 0.05918 0.05988 0.06446 0.06667 Eigenvalues --- 0.07662 0.08307 0.08605 0.09339 0.12365 Eigenvalues --- 0.15110 0.15476 0.15607 0.15897 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16038 0.16096 0.16131 0.16770 0.17407 Eigenvalues --- 0.18000 0.19818 0.20724 0.21973 0.22146 Eigenvalues --- 0.22755 0.23166 0.23216 0.24024 0.24108 Eigenvalues --- 0.24321 0.24631 0.24753 0.25002 0.25043 Eigenvalues --- 0.25215 0.25910 0.26802 0.27249 0.28222 Eigenvalues --- 0.28917 0.29529 0.30198 0.30686 0.32451 Eigenvalues --- 0.33452 0.33963 0.34255 0.34845 0.34978 Eigenvalues --- 0.35068 0.35162 0.35359 0.35572 0.35817 Eigenvalues --- 0.35941 0.35950 0.35967 0.36052 0.36084 Eigenvalues --- 0.36171 0.36439 0.36590 0.36660 0.36929 Eigenvalues --- 0.37419 0.41679 0.42694 0.43041 0.43268 Eigenvalues --- 0.43646 0.44641 0.46127 0.46607 0.47152 Eigenvalues --- 0.47497 0.47653 0.48152 0.48362 0.48564 Eigenvalues --- 0.48753 0.50289 0.50707 0.51626 0.53292 Eigenvalues --- 0.53552 0.54075 0.56432 0.57267 0.61451 Eigenvalues --- 0.64574 0.66523 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.93582436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97498551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29501 0.00000 0.00000 0.00000 0.00000 3.29501 R2 3.23266 -0.00000 0.00000 0.00000 0.00000 3.23266 R3 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R4 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R5 2.65702 -0.00000 0.00000 0.00000 0.00000 2.65702 R6 1.83606 -0.00000 0.00000 -0.00000 -0.00000 1.83606 R7 2.55139 0.00000 0.00000 0.00000 0.00000 2.55139 R8 2.73056 0.00000 0.00000 0.00000 0.00000 2.73056 R9 2.53051 0.00000 0.00000 -0.00000 -0.00000 2.53051 R10 2.44708 -0.00000 0.00000 -0.00000 -0.00000 2.44708 R11 2.59962 0.00000 0.00000 -0.00000 -0.00000 2.59962 R12 2.49510 -0.00000 0.00000 -0.00000 -0.00000 2.49510 R13 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19108 0.00000 0.00000 -0.00000 -0.00000 2.19108 R16 2.93583 -0.00000 0.00000 -0.00000 -0.00000 2.93583 R17 2.91670 0.00000 0.00000 0.00000 0.00000 2.91670 R18 2.88449 -0.00000 0.00000 -0.00000 -0.00000 2.88449 R19 2.88377 -0.00000 0.00000 -0.00000 -0.00000 2.88377 R20 2.83471 -0.00000 0.00000 -0.00000 -0.00000 2.83471 R21 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R22 2.05704 -0.00000 0.00000 0.00000 0.00000 2.05704 R23 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R24 2.62661 -0.00000 0.00000 -0.00000 -0.00000 2.62661 R25 2.63085 -0.00000 0.00000 0.00000 0.00000 2.63085 R26 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R27 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 R28 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R29 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R30 2.62315 -0.00000 0.00000 -0.00000 -0.00000 2.62315 R31 2.04022 -0.00000 0.00000 -0.00000 -0.00000 2.04022 R32 2.58615 0.00000 0.00000 0.00000 0.00000 2.58615 R33 2.77133 0.00000 0.00000 -0.00000 -0.00000 2.77133 R34 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R35 2.03878 0.00000 0.00000 -0.00000 -0.00000 2.03878 R36 2.61182 -0.00000 0.00000 0.00000 0.00000 2.61182 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03547 -0.00000 0.00000 -0.00000 -0.00000 2.03547 R39 2.03386 0.00000 0.00000 0.00000 0.00000 2.03386 R40 2.64363 0.00000 0.00000 -0.00000 -0.00000 2.64363 R41 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R42 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R43 2.61001 -0.00000 0.00000 0.00000 0.00000 2.61001 R44 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R45 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61168 R46 2.04022 0.00000 0.00000 0.00000 0.00000 2.04022 R47 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R48 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R49 2.64125 -0.00000 0.00000 -0.00000 -0.00000 2.64125 R50 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04160 R51 2.69635 -0.00000 0.00000 -0.00000 -0.00000 2.69635 A1 1.55999 0.00000 0.00000 -0.00000 -0.00000 1.55999 A2 1.86499 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00845 D103 0.00261 -0.00000 0.00000 0.00000 0.00000 0.00261 D104 -3.13291 0.00000 0.00000 0.00000 0.00000 -3.13291 D105 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D106 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D107 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D108 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D109 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D110 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D111 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D112 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D113 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D114 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D115 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D116 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13859 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D120 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D121 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.321770D-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) 1.7436 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7106 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3523 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3399 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3501 -DE/DX = 0.0 ! ! R8 R(5,12) 1.445 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3391 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2949 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3757 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3204 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3208 -DE/DX = 0.0 ! ! R14 R(8,25) 1.352 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1595 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5536 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5001 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3899 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3881 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3685 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.399 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3986 -DE/DX = 0.0 ! ! R42 R(25,44) 1.077 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3812 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0807 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3989 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3977 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4268 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3806 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8561 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9159 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.585 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9831 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9447 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5715 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.645 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2542 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6956 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5591 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0886 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.537 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6427 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0715 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6067 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2283 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1955 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6384 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9634 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5023 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.971 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7776 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3174 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9619 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2672 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5329 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9419 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5252 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7954 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5844 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1161 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9662 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.755 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5832 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8328 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3197 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8465 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9036 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3459 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7488 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9945 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9927 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0117 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5887 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8893 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5218 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1172 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1036 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.779 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.434 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6101 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9559 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3642 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6835 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9512 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2521 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7636 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9843 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4511 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3687 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1801 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7228 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3971 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8801 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8216 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6443 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5333 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8088 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2898 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9005 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8201 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7862 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3936 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7808 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3291 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8899 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7646 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3692 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8662 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9455 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9852 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0692 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9988 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0205 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3211 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3363 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2863 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.755 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.3686 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.3696 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.2591 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4033 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.843 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0038 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9006 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3671 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.8351 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.2604 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7939 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.21 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1379 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.7876 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5604 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2581 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3852 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0293 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8329 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2284 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4651 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9879 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3785 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4653 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8476 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8249 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.5782 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.9854 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.9226 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.5195 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9169 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2013 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3955 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9591 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8113 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4893 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0388 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9836 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7158 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8337 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7663 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0669 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3836 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1134 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8959 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9023 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.0883 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6408 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.3686 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5638 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7116 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7173 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.6442 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.9196 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0747 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3406 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.384 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6217 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.7916 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.8265 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3098 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0721 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.5933 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.7886 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3339 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8546 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6751 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1544 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9595 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4177 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0493 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5735 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6754 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1565 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1478 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6842 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.053 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9491 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6683 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3337 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2118 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8338 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9383 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.016 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.4387 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.5479 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.7172 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.2961 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9895 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0347 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1587 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.796 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8933 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0611 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1048 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9409 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8637 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4844 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1496 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5024 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9137 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0158 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0993 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9972 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1055 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9229 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5512 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2662 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0058 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.955 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.902 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0587 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0095 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9035 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8278 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0853 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.04 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.953 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.999 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744620 -1.568443 2.601293 2 9 0 -3.556836 -0.948640 1.732518 3 9 0 -6.924169 -0.956233 -1.508441 4 8 0 -0.782464 0.317875 -1.213059 5 7 0 -2.185521 1.986127 0.811780 6 7 0 1.563813 -1.043259 0.235924 7 7 0 -1.977176 2.728116 -0.296786 8 7 0 -3.799992 3.456466 0.806342 9 7 0 8.661262 0.770453 -1.745184 10 6 0 -1.503148 -0.183673 -0.114879 11 6 0 -0.863788 -1.545503 0.272731 12 6 0 -1.377443 0.813513 1.056469 13 6 0 -2.968399 -0.395092 -0.486710 14 6 0 -0.773881 -2.473131 -0.935644 15 6 0 0.492091 -1.363908 0.888198 16 6 0 -3.929420 -0.769894 0.444904 17 6 0 -3.407403 -0.218010 -1.795944 18 6 0 2.656646 -0.934452 1.064370 19 6 0 -5.260752 -0.965008 0.137141 20 6 0 -4.734534 -0.403540 -2.158106 21 6 0 -3.281065 2.423666 1.445422 22 6 0 2.397081 -1.182585 2.384950 23 6 0 -5.637962 -0.774182 -1.180003 24 6 0 3.953444 -0.572926 0.482730 25 6 0 -2.970385 3.596940 -0.251938 26 6 0 5.120798 -0.537359 1.252848 27 6 0 4.031247 -0.254686 -0.876985 28 6 0 6.331901 -0.191510 0.686083 29 6 0 5.237747 0.091822 -1.455193 30 6 0 6.396819 0.125689 -0.674843 31 6 0 7.646053 0.481577 -1.265312 32 1 0 -1.518434 -1.986328 1.025274 33 1 0 -0.334419 1.113624 1.139833 34 1 0 -1.701173 0.378212 1.996736 35 1 0 -0.098824 -2.050038 -1.675092 36 1 0 -1.754761 -2.608253 -1.388288 37 1 0 -0.394638 -3.447273 -0.632365 38 1 0 -1.022498 1.255027 -1.303292 39 1 0 -2.679152 0.066391 -2.540513 40 1 0 -5.972092 -1.251220 0.896121 41 1 0 -5.068068 -0.265293 -3.175531 42 1 0 -3.649189 1.970907 2.350790 43 1 0 3.071652 -1.160822 3.223305 44 1 0 -3.091773 4.355840 -1.006476 45 1 0 5.088259 -0.786853 2.303840 46 1 0 3.129409 -0.282573 -1.469884 47 1 0 7.228758 -0.167751 1.287748 48 1 0 5.289357 0.337014 -2.506102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431868 0.000000 3 F 8.722101 4.673628 0.000000 4 O 4.521003 4.240004 6.279422 0.000000 5 N 4.941968 3.367658 6.041166 2.975165 0.000000 6 N 2.557707 5.335709 8.665807 3.075265 4.854513 7 N 5.853841 4.486863 6.286118 2.841857 1.350139 8 N 7.008928 4.507981 5.881379 4.799398 2.183677 9 N 9.329282 12.819189 15.682574 9.469526 11.210202 10 C 3.787827 2.866302 5.650339 1.406036 2.456087 11 C 2.830143 3.120855 6.344133 2.384609 3.809194 12 C 3.544481 2.883051 6.362149 2.398003 1.444952 13 C 4.969811 2.361704 4.123946 2.411269 2.822973 14 C 3.954014 4.145841 6.360433 2.804772 4.993115 15 C 1.743645 4.156818 7.804550 2.977947 4.289310 16 C 5.209063 1.352301 3.580336 3.719599 3.281986 17 C 6.196665 3.606410 3.604895 2.741758 3.626491 18 C 2.533757 6.249319 9.920275 4.310741 5.660404 19 C 6.519254 2.334272 2.339866 4.850144 4.315250 20 C 7.350511 4.101348 2.349901 4.127034 4.585651 21 C 5.786114 3.395722 5.781110 4.212469 1.339089 22 C 1.710648 5.994124 10.104228 5.030562 5.789286 23 C 7.460992 3.583894 1.339904 4.976901 4.848283 24 C 3.971890 7.622823 11.064996 5.108625 6.659123 25 C 6.973046 4.994426 6.159756 4.057465 2.083800 26 C 4.693865 8.700608 12.364522 6.454504 7.742405 27 C 4.962488 8.054196 10.996001 4.859277 6.820658 28 C 6.064790 9.972733 13.458236 7.381084 8.792291 29 C 6.276922 9.412160 12.207107 6.029317 7.989523 30 C 6.749112 10.296836 13.390824 7.201993 8.906618 31 C 8.172087 11.684915 14.643011 8.430268 10.160602 32 H 2.789243 2.394175 6.058282 3.295624 4.033730 33 H 3.239394 3.871458 7.397464 2.523899 2.072549 34 H 3.183843 2.296483 6.430140 3.339230 2.055263 35 H 4.385294 4.978226 6.914442 2.507559 5.179717 36 H 4.821294 3.967521 5.428295 3.088413 5.112160 37 H 3.909534 4.672829 7.043263 3.829354 5.900394 38 H 5.132297 4.527158 6.305670 0.971603 2.522035 39 H 6.390076 4.478773 4.486769 2.328692 3.894473 40 H 6.937035 2.573825 2.602957 5.817469 4.982534 41 H 8.298026 5.180707 2.588764 4.749503 5.410787 42 H 5.647593 2.985724 5.846992 4.863297 2.123937 43 H 2.442975 6.797376 11.061089 6.059874 6.584573 44 H 7.926603 5.987978 6.569425 4.656259 3.121360 45 H 4.423411 8.665464 12.603992 6.932127 7.926130 46 H 4.890313 7.443447 10.076197 3.966011 6.213009 47 H 6.762498 10.822969 14.448035 8.406518 9.669250 48 H 7.097245 9.893126 12.322258 6.208005 8.342765 6 7 8 9 10 6 N 0.000000 7 N 5.200544 0.000000 8 N 7.024480 2.251677 0.000000 9 N 7.588683 10.913599 13.000300 0.000000 10 C 3.204403 2.955725 4.401677 10.338446 0.000000 11 C 2.479284 4.452841 5.824580 10.008106 1.553577 12 C 3.573778 2.420058 3.593955 10.422414 1.543450 13 C 4.635004 3.282228 4.147051 11.755477 1.526407 14 C 2.980255 5.376711 6.881278 10.009900 2.539114 15 C 1.294938 4.924036 6.454820 8.844520 2.525885 16 C 5.503999 4.073995 4.243762 12.872234 2.558087 17 C 5.433463 3.601761 4.519712 12.109183 2.540344 18 C 1.375662 6.061308 7.812486 6.845122 4.388415 19 C 6.825729 4.960779 4.704369 14.155474 3.846244 20 C 6.768293 4.568895 4.955902 13.453479 3.829488 21 C 6.079087 2.197296 1.320752 12.471257 3.520476 22 C 2.309125 6.451311 7.900412 7.753214 4.739066 23 C 7.344577 5.142715 5.022160 14.393510 4.310439 24 C 2.447950 6.832040 8.743941 5.378830 5.503003 25 C 6.506029 1.320352 1.352012 12.062919 4.057660 26 C 3.733927 7.965295 9.784197 4.820109 6.772919 27 C 2.819334 6.733118 8.828055 4.820966 5.587071 28 C 4.864441 8.861772 10.769283 3.501764 7.875886 29 C 4.200724 7.768337 9.905358 3.502154 6.878372 30 C 5.055085 8.777206 10.828802 2.586319 7.925827 31 C 6.447673 9.929326 12.006402 1.159471 9.245211 32 H 3.318538 4.917750 5.905714 10.904195 2.133013 33 H 3.012056 2.714611 4.196466 9.453219 2.150165 34 H 3.972552 3.295220 3.911232 11.024331 2.194048 35 H 2.725794 5.315890 7.083626 9.203216 2.808862 36 H 4.012506 5.451392 6.766107 10.956119 2.750176 37 H 3.220053 6.383766 7.831215 10.051711 3.485350 38 H 3.786861 2.023475 4.124484 9.705941 1.926969 39 H 5.190634 3.551318 4.893908 11.390050 2.707253 40 H 7.567626 5.763462 5.185402 15.006621 4.704598 41 H 7.498340 5.176995 5.595965 13.842440 4.699245 42 H 6.382260 3.221592 2.148243 13.029401 3.915001 43 H 3.348408 7.280490 8.624416 7.723952 5.746919 44 H 7.236596 2.096538 2.144005 12.309936 4.891407 45 H 4.094355 8.308949 9.962393 5.620155 7.047033 46 H 2.437113 6.042981 8.196233 5.637911 4.827671 47 H 5.827903 9.779878 11.618952 3.482954 8.843856 48 H 4.827374 7.962471 10.164622 3.483763 7.219916 11 12 13 14 15 11 C 0.000000 12 C 2.538315 0.000000 13 C 2.515866 2.524533 0.000000 14 C 1.526023 3.890351 3.055437 0.000000 15 C 1.500062 2.874829 3.847593 2.481826 0.000000 16 C 3.166909 3.064927 1.389943 3.842441 4.483204 17 C 3.537178 3.649800 1.392184 3.572272 4.870705 18 C 3.659718 4.396513 5.859854 4.258651 2.213768 19 C 4.437190 4.369027 2.443129 4.853587 5.815360 20 C 4.711233 4.804661 2.431639 4.632968 6.125348 21 C 4.792988 2.523421 3.431660 5.994503 5.375214 22 C 3.902108 4.471722 6.136362 4.769366 2.429429 23 C 5.049565 5.067012 2.784050 5.158044 6.496367 24 C 4.918915 5.538027 6.991662 5.288682 3.573656 25 C 5.581912 3.463647 3.998929 6.491366 6.156189 26 C 6.147541 6.640073 8.275349 6.579054 4.716045 27 C 5.191283 5.842364 7.011923 5.292843 4.107538 28 C 7.333628 7.783396 9.376165 7.637273 5.959760 29 C 6.549449 7.112667 8.277432 6.556569 5.489252 30 C 7.510472 7.994354 9.381573 7.631568 6.287114 31 C 8.882118 9.323322 10.679015 8.929405 7.695622 32 H 1.090509 2.803563 2.630689 2.153261 2.109125 33 H 2.846587 1.088539 3.443794 4.167199 2.623853 34 H 2.715527 1.085537 2.893331 4.193909 3.012349 35 H 2.152612 4.158873 3.519312 1.086965 2.718532 36 H 2.163852 4.222286 2.680269 1.088701 3.432074 37 H 2.157783 4.687469 3.995156 1.088465 2.727418 38 H 3.217453 2.426807 2.678848 3.754482 3.735697 39 H 3.715923 3.897553 2.124791 3.557363 4.884527 40 H 5.154608 5.039805 3.415750 5.645336 6.465170 41 H 5.586180 5.717898 3.413973 5.322751 6.973967 42 H 4.943878 2.859311 3.756705 6.230371 5.514560 43 H 4.933716 5.328003 7.129710 5.814390 3.485412 44 H 6.436314 4.443281 4.780871 7.211968 7.010663 45 H 6.334652 6.776608 8.535244 6.906698 4.843737 46 H 4.536223 5.281627 6.177585 4.507730 3.699363 47 H 8.271503 8.665049 10.352893 8.619773 6.853693 48 H 7.009064 7.573981 8.532553 6.864846 6.117857 16 17 18 19 20 16 C 0.000000 17 C 2.366110 0.000000 18 C 6.617181 6.742951 0.000000 19 C 1.380302 2.780238 7.971567 0.000000 20 C 2.749197 1.388113 8.080579 2.420807 0.000000 21 C 3.408846 4.183405 6.832172 4.136892 4.805318 22 C 6.630136 7.218193 1.368531 7.983883 8.491536 23 C 2.357850 2.379937 8.594383 1.383318 1.382116 24 C 7.885414 7.713650 1.466523 9.229007 9.082051 25 C 4.524884 4.138693 7.343682 5.119427 4.769647 26 C 9.089185 9.062414 2.503048 10.450085 10.429769 27 C 8.086102 7.495288 2.473957 9.374126 8.860154 28 C 10.280438 10.050632 3.768628 11.631390 11.428051 29 C 9.401589 8.657409 3.750136 10.671031 10.009289 30 C 10.425311 9.874096 4.258832 11.736605 11.242205 31 C 11.767863 11.088277 5.685661 13.063120 12.444254 32 H 2.762135 3.828110 4.305725 3.979550 4.793999 33 H 4.117597 4.453681 3.625849 5.440117 5.704314 34 H 2.948120 4.201324 4.645749 4.234730 5.203376 35 H 4.561427 3.783864 4.042500 5.577363 4.943082 36 H 3.386635 2.934394 5.317674 4.161630 3.785819 37 H 4.563282 4.567144 4.301571 5.516597 5.516058 38 H 3.950530 2.846106 4.892418 4.996618 4.154607 39 H 3.342941 1.079637 6.516718 3.859828 2.142817 40 H 2.146574 3.859062 8.636190 1.078875 3.402706 41 H 3.828667 2.159468 8.837179 3.391242 1.079588 42 H 3.350063 4.695234 7.061130 4.014596 5.210194 43 H 7.542369 8.249843 2.210084 8.887728 9.511550 44 H 5.392709 4.652202 8.082074 5.858648 5.164940 45 H 9.207305 9.450296 2.733279 10.574893 10.795515 46 H 7.330141 6.545258 2.659115 8.569892 7.894928 47 H 11.206154 11.074277 4.641329 12.567712 12.451902 48 H 9.742665 8.743341 4.614766 10.953849 10.057232 21 22 23 24 25 21 C 0.000000 22 C 6.791841 0.000000 23 C 4.761728 8.799863 0.000000 24 C 7.889516 2.532270 9.736542 0.000000 25 C 2.086654 7.655502 5.204227 8.115844 0.000000 26 C 8.910447 3.019372 11.032940 1.398951 9.209997 27 C 8.126318 3.764534 9.687894 1.398626 8.015519 28 C 9.991239 4.398999 12.128454 2.417414 10.087852 29 C 9.296302 4.943703 10.913604 2.418031 9.005948 30 C 10.170431 5.203059 12.078945 2.792512 9.998647 31 C 11.424610 6.606479 13.343510 4.219360 11.110408 32 H 4.767750 4.222082 4.827324 5.677456 5.908664 33 H 3.239185 3.779415 6.088762 4.654245 3.879716 34 H 2.642705 4.402554 5.188255 5.930562 4.126456 35 H 6.314927 4.844168 5.705696 4.822751 6.493041 36 H 5.973252 5.788579 4.299587 6.342465 6.424442 37 H 6.864153 4.693261 5.910818 5.330208 7.510002 38 H 3.744632 5.589150 5.043351 5.593862 3.222447 39 H 4.669767 7.182497 3.363347 7.317107 4.217483 40 H 4.587826 8.500845 2.156269 9.957270 5.816609 41 H 5.637117 9.353545 2.136792 9.739875 5.278685 42 H 1.077124 6.819315 4.894613 8.231693 3.143079 43 H 7.507758 1.076271 9.767086 2.938355 8.439183 44 H 3.127449 8.503143 5.729774 8.726142 1.077030 45 H 9.004993 2.721328 11.277816 2.156389 9.523202 46 H 7.544331 4.025676 8.785927 2.139168 7.330860 47 H 10.825742 5.057553 13.115260 3.397044 10.980257 48 H 9.665444 5.881907 11.063435 3.397907 9.161425 26 27 28 29 30 26 C 0.000000 27 C 2.408986 0.000000 28 C 1.381160 2.782118 0.000000 29 C 2.782631 1.382041 2.421263 0.000000 30 C 2.404965 2.404471 1.398911 1.397691 0.000000 31 C 3.708945 3.709408 2.447036 2.447019 1.426848 32 H 6.799316 6.116872 8.060036 7.491155 8.366734 33 H 5.700694 4.999886 6.808016 6.231153 7.041209 34 H 6.923217 6.443560 8.159208 7.755414 8.531036 35 H 6.172964 4.573593 7.098134 5.754556 6.922981 36 H 7.650981 6.267264 8.691247 7.496003 8.627381 37 H 6.514727 5.462683 7.588453 6.702687 7.674096 38 H 6.891052 5.291626 7.754823 6.369207 7.531044 39 H 8.694442 6.920973 9.574785 7.990986 9.265932 40 H 11.121558 10.208024 12.351329 11.532256 12.544073 41 H 11.112945 9.385145 12.036477 10.454516 11.740951 42 H 9.187467 8.623276 10.347437 9.848559 10.652773 43 H 2.910397 4.307468 4.243381 5.305604 5.282746 44 H 9.823150 8.485937 10.599471 9.368250 10.394111 45 H 1.080689 3.393836 2.125609 3.863256 3.378996 46 H 3.382871 1.079638 3.861663 2.141373 3.387438 47 H 2.140402 3.862344 1.080239 3.399298 2.151742 48 H 3.862984 2.141722 3.399453 1.080367 2.150497 31 32 33 34 35 31 C 0.000000 32 H 9.763461 0.000000 33 H 8.358956 3.320350 0.000000 34 H 9.900620 2.562846 1.772888 0.000000 35 H 8.158439 3.051447 4.241234 4.684682 0.000000 36 H 9.896337 2.503582 4.718172 4.514447 1.770872 37 H 8.971578 2.478920 4.893475 4.822192 1.768347 38 H 8.703072 4.021760 2.542107 3.481320 3.451791 39 H 10.411934 4.275015 4.487696 4.651914 3.447654 40 H 13.897059 4.515765 6.118435 4.701824 6.461000 41 H 12.878494 5.762692 6.552191 6.205032 5.489081 42 H 11.953108 4.685811 3.631674 2.541023 6.706774 43 H 6.615913 5.155743 4.595136 5.162650 5.902281 44 H 11.418311 6.842989 4.766719 5.174416 7.102117 45 H 4.570566 6.835340 5.862778 6.895512 6.658331 46 H 4.585395 5.543558 4.556105 5.982359 3.686127 47 H 2.667186 8.938091 7.672382 8.974654 8.124955 48 H 2.667297 8.013398 6.747060 8.315333 5.951562 36 37 38 39 40 36 H 0.000000 37 H 1.767854 0.000000 38 H 3.932984 4.791240 0.000000 39 H 3.055461 4.604983 2.384968 0.000000 40 H 4.984570 6.186025 5.968012 4.938623 0.000000 41 H 4.434151 6.199486 4.709913 2.494029 4.285751 42 H 6.207921 6.989134 4.556787 5.337883 4.230136 43 H 6.830527 5.666499 6.564181 8.234038 9.338803 44 H 7.101547 8.264567 3.739657 4.574155 6.584469 45 H 7.986002 6.764710 7.383904 9.193936 11.159242 46 H 5.410228 4.809956 4.430610 5.916706 9.453760 47 H 9.686115 8.518114 8.764760 10.624363 13.251027 48 H 7.716457 7.080927 6.490687 7.973178 11.870882 41 42 43 44 45 41 H 0.000000 42 H 6.128135 0.000000 43 H 10.392406 7.465836 0.000000 44 H 5.474067 4.155702 9.290447 0.000000 45 H 11.551905 9.162448 2.247660 10.213639 0.000000 46 H 8.373061 8.100933 4.775005 7.773849 4.281633 47 H 13.082136 11.137039 4.691919 11.499552 2.448972 48 H 10.396497 10.303233 6.323593 9.415051 4.943588 46 47 48 46 H 0.000000 47 H 4.941900 0.000000 48 H 2.474472 4.290613 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899121 0.0621044 0.0603549 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30273 -24.91843 -24.90669 -19.32193 -14.58173 Alpha occ. eigenvalues -- -14.51933 -14.48929 -14.48594 -14.48123 -10.41180 Alpha occ. eigenvalues -- -10.40788 -10.39635 -10.38522 -10.38418 -10.36584 Alpha occ. eigenvalues -- -10.36508 -10.35882 -10.35751 -10.35662 -10.34967 Alpha occ. eigenvalues -- -10.34309 -10.33912 -10.33619 -10.33511 -10.33282 Alpha occ. eigenvalues -- -10.32972 -10.32868 -10.32855 -10.32402 -10.32270 Alpha occ. eigenvalues -- -10.29935 -8.09030 -6.02698 -6.02356 -6.02100 Alpha occ. eigenvalues -- -1.27670 -1.26879 -1.12780 -1.07233 -1.00775 Alpha occ. eigenvalues -- -0.94580 -0.94156 -0.90909 -0.90675 -0.88348 Alpha occ. eigenvalues -- -0.85403 -0.83517 -0.82515 -0.79882 -0.79195 Alpha occ. eigenvalues -- -0.79125 -0.77156 -0.75364 -0.69783 -0.68078 Alpha occ. eigenvalues -- -0.66364 -0.66252 -0.66143 -0.64946 -0.63014 Alpha occ. eigenvalues -- -0.62293 -0.61044 -0.59027 -0.58159 -0.56985 Alpha occ. eigenvalues -- -0.56435 -0.55911 -0.54348 -0.53863 -0.52049 Alpha occ. eigenvalues -- -0.51708 -0.50821 -0.49927 -0.49442 -0.49190 Alpha occ. eigenvalues -- -0.48473 -0.47829 -0.47094 -0.46787 -0.46135 Alpha occ. eigenvalues -- -0.45642 -0.45480 -0.45278 -0.45015 -0.44321 Alpha occ. eigenvalues -- -0.43330 -0.42227 -0.42046 -0.41195 -0.40973 Alpha occ. eigenvalues -- -0.39589 -0.39339 -0.38825 -0.38471 -0.38151 Alpha occ. eigenvalues -- -0.38002 -0.37834 -0.37510 -0.37066 -0.36540 Alpha occ. eigenvalues -- -0.35212 -0.34617 -0.32130 -0.31371 -0.31113 Alpha occ. eigenvalues -- -0.30835 -0.29887 -0.29415 -0.28994 -0.28585 Alpha occ. eigenvalues -- -0.27882 -0.26528 -0.24262 Alpha virt. eigenvalues -- -0.05813 -0.02347 -0.01033 -0.00699 0.00072 Alpha virt. eigenvalues -- 0.00620 0.02028 0.04337 0.04591 0.05290 Alpha virt. eigenvalues -- 0.08976 0.09462 0.10608 0.11477 0.11766 Alpha virt. eigenvalues -- 0.12949 0.13288 0.13805 0.14589 0.15268 Alpha virt. eigenvalues -- 0.15484 0.15794 0.16040 0.16458 0.17280 Alpha virt. eigenvalues -- 0.17949 0.18024 0.18297 0.19254 0.19273 Alpha virt. eigenvalues -- 0.19697 0.20428 0.21147 0.21710 0.21939 Alpha virt. eigenvalues -- 0.22566 0.22866 0.23226 0.24433 0.25371 Alpha virt. eigenvalues -- 0.25990 0.26353 0.26844 0.27859 0.28439 Alpha virt. eigenvalues -- 0.29920 0.30826 0.31148 0.31407 0.33189 Alpha virt. eigenvalues -- 0.33877 0.34279 0.35063 0.36208 0.37635 Alpha virt. eigenvalues -- 0.38591 0.38954 0.39643 0.41076 0.41350 Alpha virt. eigenvalues -- 0.44246 0.44583 0.44789 0.46125 0.48954 Alpha virt. eigenvalues -- 0.49556 0.50554 0.50768 0.51465 0.52418 Alpha virt. eigenvalues -- 0.52524 0.52650 0.53013 0.53720 0.54581 Alpha virt. eigenvalues -- 0.54718 0.55288 0.55498 0.55837 0.56851 Alpha virt. eigenvalues -- 0.57097 0.57870 0.58348 0.58930 0.59014 Alpha virt. eigenvalues -- 0.59083 0.59606 0.60107 0.60420 0.60969 Alpha virt. eigenvalues -- 0.61755 0.61822 0.62645 0.62882 0.63820 Alpha virt. eigenvalues -- 0.64225 0.65334 0.65928 0.66242 0.66675 Alpha virt. eigenvalues -- 0.66777 0.66977 0.67204 0.67619 0.68534 Alpha virt. eigenvalues -- 0.69372 0.70682 0.71763 0.72609 0.73357 Alpha virt. eigenvalues -- 0.73645 0.74276 0.75199 0.75756 0.76537 Alpha virt. eigenvalues -- 0.77410 0.77970 0.78906 0.79110 0.79461 Alpha virt. eigenvalues -- 0.79731 0.80062 0.80656 0.81427 0.81484 Alpha virt. eigenvalues -- 0.82692 0.83008 0.83383 0.83723 0.83994 Alpha virt. eigenvalues -- 0.84497 0.84805 0.85233 0.86294 0.86943 Alpha virt. eigenvalues -- 0.87496 0.87700 0.88544 0.88658 0.89070 Alpha virt. eigenvalues -- 0.89296 0.90342 0.90768 0.91059 0.91761 Alpha virt. eigenvalues -- 0.92723 0.94241 0.94391 0.95423 0.96155 Alpha virt. eigenvalues -- 0.96397 0.97226 0.98305 0.98445 0.99507 Alpha virt. eigenvalues -- 1.00439 1.00857 1.01399 1.02314 1.02983 Alpha virt. eigenvalues -- 1.04640 1.04961 1.05977 1.07683 1.09775 Alpha virt. eigenvalues -- 1.10524 1.12315 1.13006 1.14046 1.14992 Alpha virt. eigenvalues -- 1.15942 1.16537 1.17636 1.17780 1.18426 Alpha virt. eigenvalues -- 1.19540 1.20204 1.21771 1.22484 1.22948 Alpha virt. eigenvalues -- 1.23766 1.24122 1.25804 1.25980 1.27528 Alpha virt. eigenvalues -- 1.28389 1.29356 1.30894 1.31374 1.31934 Alpha virt. eigenvalues -- 1.32759 1.33357 1.34867 1.35627 1.36411 Alpha virt. eigenvalues -- 1.37004 1.37526 1.37609 1.38052 1.38626 Alpha virt. eigenvalues -- 1.38857 1.39279 1.39764 1.40459 1.41909 Alpha virt. eigenvalues -- 1.43721 1.43889 1.44187 1.45232 1.45881 Alpha virt. eigenvalues -- 1.46968 1.48288 1.49027 1.50054 1.50371 Alpha virt. eigenvalues -- 1.51980 1.52439 1.52889 1.54137 1.54875 Alpha virt. eigenvalues -- 1.57921 1.59602 1.61795 1.62304 1.63275 Alpha virt. eigenvalues -- 1.64617 1.65910 1.67836 1.69065 1.70654 Alpha virt. eigenvalues -- 1.72497 1.73780 1.75017 1.75220 1.75545 Alpha virt. eigenvalues -- 1.76650 1.77070 1.77422 1.78660 1.79948 Alpha virt. eigenvalues -- 1.80440 1.80851 1.81459 1.81699 1.82550 Alpha virt. eigenvalues -- 1.83163 1.83411 1.85078 1.85964 1.86251 Alpha virt. eigenvalues -- 1.87565 1.88707 1.89504 1.90145 1.91701 Alpha virt. eigenvalues -- 1.91906 1.92714 1.93018 1.93339 1.93543 Alpha virt. eigenvalues -- 1.93758 1.94343 1.95777 1.96086 1.96708 Alpha virt. eigenvalues -- 1.96994 1.97961 1.98355 1.99325 2.00298 Alpha virt. eigenvalues -- 2.00900 2.01359 2.02553 2.04306 2.05472 Alpha virt. eigenvalues -- 2.05619 2.05920 2.06663 2.06883 2.08261 Alpha virt. eigenvalues -- 2.09232 2.10035 2.10655 2.11285 2.12349 Alpha virt. eigenvalues -- 2.12813 2.13149 2.15223 2.15680 2.16463 Alpha virt. eigenvalues -- 2.18602 2.19195 2.21061 2.21944 2.22804 Alpha virt. 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-0.012057 -0.012272 -0.000182 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005960 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361282 -0.000000 0.004849 0.000709 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007253 0.000000 -0.035359 -0.041784 0.002983 0.003222 25 C 0.000000 0.403694 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002731 -0.000000 0.371720 0.004913 -0.028504 0.000515 27 C -0.000225 0.000000 0.004975 0.374664 0.000573 -0.028829 28 C 0.000110 -0.000000 -0.032980 0.000455 0.377993 0.004241 29 C 0.000003 -0.000000 0.000521 -0.035106 0.004172 0.378807 30 C 0.000000 0.000000 0.003727 0.003939 -0.040564 -0.041605 31 C 0.000000 0.000000 -0.000221 -0.000201 -0.006255 -0.006438 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000013 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000278 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 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000003 -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 -0.000118 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.489507 -0.000000 0.002348 -0.000011 -0.000001 0.000000 44 H -0.000000 0.522810 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002348 -0.000000 0.565169 -0.000138 -0.004891 0.000016 46 H -0.000011 -0.000000 -0.000138 0.548673 0.000015 -0.004859 47 H -0.000001 -0.000000 -0.004891 0.000015 0.547652 -0.000138 48 H 0.000000 0.000000 0.000016 -0.004859 -0.000138 0.548824 Mulliken charges: 1 1 S 0.291054 2 F -0.305196 3 F -0.302399 4 O -0.572235 5 N -0.287201 6 N -0.459501 7 N -0.319943 8 N -0.506673 9 N -0.516153 10 C 0.206664 11 C -0.120181 12 C -0.075320 13 C 0.011376 14 C -0.327203 15 C 0.041563 16 C 0.320863 17 C -0.130170 18 C 0.248036 19 C -0.199831 20 C -0.156437 21 C 0.290857 22 C -0.358664 23 C 0.350821 24 C 0.061395 25 C 0.226661 26 C -0.132318 27 C -0.124896 28 C -0.092885 29 C -0.085508 30 C 0.044121 31 C 0.256096 32 H 0.140634 33 H 0.177742 34 H 0.161257 35 H 0.143868 36 H 0.124786 37 H 0.127908 38 H 0.338361 39 H 0.140159 40 H 0.154482 41 H 0.141473 42 H 0.173928 43 H 0.178982 44 H 0.152028 45 H 0.132327 46 H 0.142798 47 H 0.146589 48 H 0.145885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291054 2 F -0.305196 3 F -0.302399 4 O -0.233875 5 N -0.287201 6 N -0.459501 7 N -0.319943 8 N -0.506673 9 N -0.516153 10 C 0.206664 11 C 0.020453 12 C 0.263679 13 C 0.011376 14 C 0.069360 15 C 0.041563 16 C 0.320863 17 C 0.009989 18 C 0.248036 19 C -0.045349 20 C -0.014965 21 C 0.464785 22 C -0.179682 23 C 0.350821 24 C 0.061395 25 C 0.378689 26 C 0.000009 27 C 0.017903 28 C 0.053705 29 C 0.060377 30 C 0.044121 31 C 0.256096 Electronic spatial extent (au): = 17274.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9465 Y= -3.0518 Z= 5.1530 Tot= 7.7676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.8400 YY= -188.2934 ZZ= -165.0862 XY= -1.8953 XZ= 27.0641 YZ= -5.5021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1001 YY= 13.4465 ZZ= 36.6536 XY= -1.8953 XZ= 27.0641 YZ= -5.5021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -598.5948 YYY= 18.9574 ZZZ= -37.2300 XYY= 10.2601 XXY= -123.0121 XXZ= 226.3159 XZZ= -27.9822 YZZ= 13.7419 YYZ= -36.7711 XYZ= 27.9083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25626.5595 YYYY= -2625.1934 ZZZZ= -1988.4243 XXXY= -294.5093 XXXZ= 1778.1808 YYYX= 474.6594 YYYZ= 9.2292 ZZZX= 96.6123 ZZZY= 100.3113 XXYY= -3784.9274 XXZZ= -3427.9854 YYZZ= -785.7607 XXYZ= 44.8914 YYXZ= 72.1260 ZZXY= 19.5444 N-N= 3.115725181981D+03 E-N=-1.043508695704D+04 KE= 1.783954571927D+03 You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 17 21:26:48 2023. Job cpu time: 2 days 4 hours 45 minutes 12.3 seconds. Elapsed time: 0 days 13 hours 12 minutes 19.5 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1